StartDate: 2020-05-22 19:02:18+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: 99a5310d00d0d2bcc8c86f5a79251404fc07bedf CommitTime: 2020-05-22 16:37:40 +0200 CommitAuthor: Hans Pabst CommitSubject: updated tolerance (#925) 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: 99a5310d00d0d2bcc8c86f5a79251404fc07bedf CommitTime: 2020-05-22 16:37:40 +0200 CommitAuthor: Hans Pabst CommitSubject: updated tolerance (#925) ========== 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 May 22 19:04:16 UTC 2020 configuration: local_coverage-pdbg regtesting location summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16 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: 99a5310d00d0d2bcc8c86f5a79251404fc07bedf Commmit SHA of submodule in tools/prettify/fprettify: 2b2801bf91dd651c417c232bb891d407bf81085c Commmit SHA of submodule in exts/dbcsr: f385868eec7c89f40ac9d6d9783fc34a05d2f68e Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 7895a7efb7d2f07dc284cece6cc9474297b8dc55 CommitTime: 2020-05-22 16:37:40 +0200 CommitAuthor: Hans Pabst CommitAuthorEmail: hfp@users.noreply.github.com CommitSubject: updated tolerance (#925) --------------------------- 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-2.1/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-2.1/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-2.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/cosma-2.1/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-rc14 (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-2020-05-22_19-04-16/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 (0x00007ffce83bf000) libspfft.so.0 => /opt/cp2k-toolchain/install/SpFFT-0.9.10/lib/libspfft.so.0 (0x00007fb55574b000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.12.2/lib/libsymspg.so.1 (0x00007fb555500000) libhdf5.so.103 => /opt/cp2k-toolchain/install/hdf5-1.10.4/lib/libhdf5.so.103 (0x00007fb554fb7000) libhdf5_hl.so.100 => /opt/cp2k-toolchain/install/hdf5-1.10.4/lib/libhdf5_hl.so.100 (0x00007fb554d93000) libgsl.so.23 => /opt/cp2k-toolchain/install/gsl-2.5/lib/libgsl.so.23 (0x00007fb554924000) libgslcblas.so.0 => /opt/cp2k-toolchain/install/gsl-2.5/lib/libgslcblas.so.0 (0x00007fb5546ea000) libplumed.so => /opt/cp2k-toolchain/install/plumed-2.5.2/lib/libplumed.so (0x00007fb5544e3000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007fb5542df000) libstdc++.so.6 => /opt/cp2k-toolchain/install/gcc-9.2.0/lib64/libstdc++.so.6 (0x00007fb553f00000) libz.so.1 => /lib/x86_64-linux-gnu/libz.so.1 (0x00007fb553ce3000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007fb553ac4000) libfftw3_mpi.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3_mpi.so.3 (0x00007fb5538b0000) libfftw3.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3.so.3 (0x00007fb55348d000) libfftw3_omp.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3_omp.so.3 (0x00007fb553286000) libmpi.so.12 => /opt/cp2k-toolchain/install/mpich-3.3.2/lib/libmpi.so.12 (0x00007fb552d73000) libmpicxx.so.12 => /opt/cp2k-toolchain/install/mpich-3.3.2/lib/libmpicxx.so.12 (0x00007fb552b50000) libopenblas_omp.so.0 => /opt/cp2k-toolchain/install/openblas-0.3.7/lib/libopenblas_omp.so.0 (0x00007fb551dd2000) libmpifort.so.12 => /opt/cp2k-toolchain/install/mpich-3.3.2/lib/libmpifort.so.12 (0x00007fb551b54000) libgfortran.so.5 => /opt/cp2k-toolchain/install/gcc-9.2.0/lib64/libgfortran.so.5 (0x00007fb5516c4000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007fb551326000) libgomp.so.1 => /opt/cp2k-toolchain/install/gcc-9.2.0/lib64/libgomp.so.1 (0x00007fb5510f0000) libgcc_s.so.1 => /opt/cp2k-toolchain/install/gcc-9.2.0/lib64/libgcc_s.so.1 (0x00007fb550ed8000) libquadmath.so.0 => /opt/cp2k-toolchain/install/gcc-9.2.0/lib64/libquadmath.so.0 (0x00007fb550c91000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007fb5508a0000) /lib64/ld-linux-x86-64.so.2 (0x00007fb55597d000) libplumedKernel.so => /opt/cp2k-toolchain/install/plumed-2.5.2/lib/libplumedKernel.so (0x00007fb54fecb000) librt.so.1 => /lib/x86_64-linux-gnu/librt.so.1 (0x00007fb54fcc3000) -------------------------------------------------------------------------- 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-2020-05-22_19-04-16/test/UNIT/parallel_rng_types_unittest (1 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/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-2020-05-22_19-04-16/test/UNIT/libcp2k_unittest (2 of 261) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-corr_dipm (3 of 261) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-admm-gapw (4 of 261) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-rs-dhft (5 of 261) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-sos-mp2-lr (6 of 261) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-rpa-lr (7 of 261) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-mp2-lr (8 of 261) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-xastdp (9 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/UNIT/libcp2k_unittest (2 of 261) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-negf (10 of 261) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-negf-fft (11 of 261) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-ri-rpa-axk (12 of 261) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-ri-rpa-rse (13 of 261) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-cdft-hirshfeld-2 (14 of 261) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-cdft-hirshfeld (15 of 261) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/SIRIUS/regtest-1 (16 of 261) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-embed (17 of 261) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-pod (18 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615065 OK ( 4.79 sec) He+-noconstraint.inp -2.05007934458372 OK ( 0.92 sec) H-noconstraint.inp -0.45734465780296 OK ( 1.04 sec) HeH-cdft-1.inp 1.135281643193 OK ( 1.07 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.92 sec) HeH-cdft-3.inp 1.197176193160 OK ( 1.15 sec) HeH-cdft-4.inp 1.567706385507 OK ( 1.03 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-cdft-hirshfeld (15 of 261) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-debug-1 (19 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-cdft-hirshfeld-2 HeH-noconstraint.inp -3.01067446615065 OK ( 4.84 sec) HeH-cdft-state-1.inp 0.161058337229 OK ( 2.88 sec) HeH-cdft-state-2.inp 1.849710970061 OK ( 6.07 sec) HeH-mixed-cdft-1.inp 204.357138289188 OK ( 1.91 sec) HeH-mixed-cdft-2.inp 154.149819064010 OK ( 1.78 sec) HeH-mixed-cdft-3.inp -2.80477609770118 OK ( 1.71 sec) HeH-mixed-cdft-8.inp 204.357138289188 OK ( 1.37 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/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-2020-05-22_19-04-16/tests/QS/regtest-debug-2 (20 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -6.235769997143752 OK ( 13.01 sec) H2O-srLDAlrMP2.inp -14.953293495366033 OK ( 14.15 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/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-2020-05-22_19-04-16/tests/QS/regtest-debug-3 (21 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757775048 OK ( 24.73 sec) Cubic_RPA_RSE_H2.inp -1.174785704119884 OK ( 6.26 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/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-2020-05-22_19-04-16/tests/QS/regtest-cdft-diag (22 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.861102330661936 OK ( 23.06 sec) H2O-sos-mp2-lr.inp -16.861066997408017 OK ( 19.26 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/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-2020-05-22_19-04-16/tests/xTB/regtest-1 (23 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507411409210 OK ( 25.57 sec) RPA_AXK_H2O_svd.inp -17.230359328505475 OK ( 24.95 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/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-2020-05-22_19-04-16/tests/xTB/regtest-2 (24 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 11.82 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 42.92 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-corr_dipm (3 of 261) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/xTB/regtest-3 (25 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373265900 OK ( 18.86 sec) H2O-mp2-gpw-lr.inp -16.964068900721958 OK ( 9.34 sec) H2O-ri-mp2-lr.inp -16.861821881785954 OK ( 14.36 sec) H2O-ri-mp2-lr-mme.inp -16.856185115799128 OK ( 24.09 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-mp2-lr (8 of 261) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/xTB/regtest-4 (26 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.847828959621634 OK ( 16.75 sec) H2O-ri-rpa-lr-mme.inp -16.851027806528940 OK ( 7.47 sec) H2O-rpa-axk-lr.inp -16.840956522831483 OK ( 19.70 sec) H2O-rpa-cubic-lr.inp -16.867724875643383 OK ( 19.41 sec) H2O-rpa-cubic-lr-mme.inp -16.857667482753392 OK ( 8.91 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-rpa-lr (7 of 261) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/xTB/regtest-5 (27 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327501148 OK ( 3.44 sec) H2O-32-xtb-ls-2.inp -46.150675466617479 OK ( 1.02 sec) H2O-32-xtb-ls-3.inp -92.315985244652168 OK ( 1.34 sec) H2O-32-xtb-ls-4.inp -92.315984055047480 OK ( 1.85 sec) H2O-32-xtb-ls-5.inp -92.315984900840050 OK ( 1.73 sec) H2O-32-xtb-ls-6.inp -92.315984055047480 OK ( 2.14 sec) H2O-32-xtb-ls-7.inp -92.315984880279359 OK ( 1.82 sec) H2O-32-xtb-ls-8.inp -92.315984903564399 OK ( 1.82 sec) H2O-xtb-tc2-1.inp -92.315984177510842 OK ( 1.91 sec) H2O-xtb-tc2-2.inp -92.315984177511353 OK ( 1.74 sec) H2O-32-xtb-trs4.inp -46.150675498649136 OK ( 0.90 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498649136 OK ( 0.96 sec) h2o_vib.inp 1465.664690 OK ( 4.07 sec) tmol.inp -41.908538858132438 OK ( 1.19 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/xTB/regtest-4 (26 of 261) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-almo-strong (28 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-negf li_chain.inp - OK ( 108.88 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-negf (10 of 261) done in 110.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-elpa-2 (29 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-elpa-2 H2O-elpa-redistribute.inp -16.973327966484170 OK ( 1.07 sec) H2O-elpa-redistribute-forced.inp -16.973327966484170 OK ( 1.04 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/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-2020-05-22_19-04-16/tests/QS/regtest-cdft-5 (30 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 130.28 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-negf-fft (11 of 261) done in 132.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/Pimd/regtest-1 (31 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/xTB/regtest-3 NdF3.inp -16.30904020314353 OK ( 0.37 sec) h2o_rtp.inp -5.76549019124211 OK ( 13.81 sec) h2o_emd.inp -5.76683221354591 OK ( 8.92 sec) si8_wan.inp -14.36403406802528 OK ( 5.26 sec) si_kp.inp -14.75266668155259 OK ( 9.15 sec) tmol.inp -41.90853885813242 OK ( 1.70 sec) ch2o.inp -7.84456570305607 OK ( 0.40 sec) ch2o_print.inp -7.84456570305607 OK ( 0.61 sec) ch2o_cube.inp -7.84456570305608 OK ( 3.00 sec) ch2o_dens.inp -7.84456570305607 OK ( 3.58 sec) ch2o_loc.inp -13.55045387785838 OK ( 2.58 sec) ch2o_mos.inp -7.84456570305608 OK ( 1.42 sec) si_print.inp -14.75266668154358 OK ( 9.22 sec) si_band.inp -14.75266668154358 OK ( 7.68 sec) H2O-geo-pdos.inp -5.76984102056605 OK ( 0.52 sec) graphite-stm.inp -7.91352193418846 OK ( 11.14 sec) si_dos.inp -14.75266668154358 OK ( 7.69 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/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-2020-05-22_19-04-16/tests/Pimd/regtest-2 (32 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/SIRIUS/regtest-1 Au.inp -147.225566687851511 OK ( 19.18 sec) Fe.inp -253.637351914055984 OK ( 18.72 sec) Fe_dos.inp -253.637351914055984 OK ( 18.85 sec) He-full-potential.inp -2.834735469030258 OK ( 60.58 sec) SrVO.inp -156.376729554356587 OK ( 23.67 sec) LiF.inp -36.658529505781871 OK ( 7.20 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/SIRIUS/regtest-1 (16 of 261) done in 153.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-mp2-grad (33 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010501961 OK ( 4.22 sec) H2O-field-gopt-lsd.inp -5.76960970095198 OK ( 6.56 sec) H2O-field.inp - OK ( 26.00 sec) H2O-field-lsd.inp -5.76948986131183 OK ( 1.76 sec) HF-field.inp -5.62817044142137 OK ( 3.82 sec) HF-field-gopt.inp -5.66007154741160 OK ( 1.91 sec) HF-field-debug.inp - OK ( 23.50 sec) HF-dfilter-debug.inp - OK ( 13.13 sec) HF-dfield-gopt.inp -5.66113975866155 OK ( 5.04 sec) HF-dfield.inp -5.66099020966660 OK ( 1.75 sec) HF-dfield-debug.inp - OK ( 12.10 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.24 sec) HF-loc-field-gopt.inp -5.66976248345446 OK ( 2.73 sec) HF-loc-field-debug.inp - OK ( 2.94 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/xTB/regtest-2 (24 of 261) done in 115.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-kp-2 (34 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102490 OK ( 2.38 sec) He2H-cdft-state-1a.inp 1.594524947128 OK ( 5.32 sec) He2H-cdft-state-1b.inp 0.515235783266 OK ( 9.82 sec) He2H-cdft-state-2a.inp 1.994632273717 OK ( 9.58 sec) He2H-cdft-state-2b.inp 1.852668458841 OK ( 4.51 sec) He2H-mixed-cdft-1.inp -6.84813719603745 OK ( 3.40 sec) He2H-mixed-cdft-2.inp -7.90368524111421 OK ( 3.90 sec) He2H-mixed-cdft-3.inp -5.78009324695429 OK ( 2.51 sec) He2H-mixed-cdft-4.inp -6.73674733967519 OK ( 14.64 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-cdft-5 (30 of 261) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-pao-2 (35 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-debug-3 h2o_pbe0.inp 0.157066941183E+02 OK ( 83.59 sec) h2o_pbe0_admm.inp 0.159060491448E+02 OK ( 91.53 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-debug-3 (21 of 261) done in 177.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-tddfpt-2 (36 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/xTB/regtest-1 ch2o.inp -7.84456570296342 OK ( 2.25 sec) ch2o_geo.inp -7.84652942485171 OK ( 0.58 sec) ch2o_lsd.inp -7.19650182424155 OK ( 4.09 sec) ch2o_smear.inp -7.19650182424155 OK ( 3.68 sec) tmol.inp -41.90853885813242 OK ( 1.03 sec) h2.inp -1.03458111733093 OK ( 0.69 sec) h2_kab.inp -0.99816595710837 OK ( 0.76 sec) h2o-md.inp -185.14802701162779 OK ( 26.93 sec) h2o_str.inp -5.76547341028038 OK ( 9.86 sec) h2o-atprop.inp -185.16704903779498 OK ( 31.33 sec) h2o-atprop0.inp -187.45499307089003 OK ( 4.51 sec) si_geo.inp -14.55678348978413 OK ( 8.69 sec) si_kp.inp -14.75431646565682 OK ( 89.29 sec) h2o_dimer.inp -11.54506384130837 OK ( 2.74 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/xTB/regtest-1 (23 of 261) done in 196.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-tddfpt-3 (37 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-almo-strong atomic-water.inp -33.939454720716938 OK ( 44.21 sec) bn.inp -50.599959228811976 OK ( 51.38 sec) BNH2-sheet.inp -13.641848377424122 OK ( 25.77 sec) FH-chain.strong.inp -98.638850796748187 OK ( 10.37 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-almo-strong (28 of 261) done in 136.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-p-efield (38 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.875010 OK ( 14.65 sec) Ne-LDA-e_range.inp 829.640328 OK ( 4.48 sec) H2O-B3LYP-full.inp 519.822873 OK ( 17.78 sec) H2O-B3LYP-full-restart.inp - OK ( 2.65 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 23.24 sec) Ne-pbc-truncated.inp 890.773794 OK ( 8.35 sec) Ne-pbc-truncated-tc_metric.inp 890.780820 OK ( 11.54 sec) Ne-pbc-shortrange.inp 890.494623 OK ( 8.05 sec) Ne-pbc-shortrange-sr_metric.inp 890.495800 OK ( 9.82 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.501870 OK ( 10.52 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 49.73 sec) CH3-PBE-uks.inp 265.243341 OK ( 59.00 sec) Ar-HF-2p-SOC-rcs.inp 261.348884 OK ( 8.27 sec) Ar-HF-2p-SOC-os.inp 261.347343 OK ( 9.61 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-xastdp (9 of 261) done in 247.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-mp2-stress (39 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846816 OK ( 4.85 sec) He2-cdft-diag-1.inp -4.526329437291807 OK ( 5.86 sec) He2-cdft-diag-2.inp -4.526329530761163 OK ( 5.87 sec) He2-mixed-cdft-diag-1.inp 444.493157682008 OK ( 2.95 sec) He2-mixed-cdft-diag-2.inp 0.120864933677 OK ( 3.20 sec) He2-mixed-cdft-diag-3.inp 444.493471275986 OK ( 3.02 sec) He2-mixed-cdft-diag-5.inp 444.493471275986 OK ( 3.06 sec) He2-mixed-cdft-diag-6.inp 34.273313989933 OK ( 3.00 sec) He2-mixed-cdft-diag-7.inp 535.869873289155 OK ( 3.06 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112696964 OK ( 4.83 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417847069 OK ( 5.22 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790086096 OK ( 3.15 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520225 OK ( 35.25 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492503 OK ( 31.45 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075430108 OK ( 43.32 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550179214 OK ( 39.16 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401466 OK ( 21.44 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/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-2020-05-22_19-04-16/tests/QS/regtest-ri-rpa (40 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636671E+00 OK ( 28.72 sec) h2o_polar.inp 0.164538039002E+02 OK ( 37.55 sec) h2o_pdip.inp 0.961018561811E+00 OK ( 21.43 sec) h2o_periodic.inp 0.139741440658E+02 OK ( 28.15 sec) h2o_gga.inp 0.163373158129E+02 OK ( 72.58 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 88.32 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-debug-1 (19 of 261) done in 281.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-kg (41 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596212970 OK ( 32.70 sec) hellium-pbe-4A.inp -4.96152027219960 OK ( 64.80 sec) hellium-pbe-5A.inp -4.96149931117164 OK ( 50.81 sec) ethylene-pbe-4A.inp -26.56120428945601 OK ( 39.51 sec) furane-pbe-4A.inp -80.83277823390647 OK ( 109.75 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-pod (18 of 261) done in 302.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-ec (42 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071194 OK ( 82.89 sec) ice.inp -46.31849039724638 OK ( 25.03 sec) ice2.inp -46.30633640910413 OK ( 64.64 sec) Ru_geo.inp -7.01246011343220 OK ( 58.22 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/xTB/regtest-5 (27 of 261) done in 234.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-gpw-4 (43 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.34857884918410 OK ( 24.01 sec) CH3-BP-MO_NO_DIAG.inp -7.34857884918407 OK ( 25.88 sec) CH3-BP-CAUCHY.inp -7.34857884918409 OK ( 23.89 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244367959326 OK ( 15.10 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.50560527586196 OK ( 25.38 sec) H2O-ADMMP-OPTX.inp -16.84585714177486 OK ( 8.95 sec) O2-triplet-ADMMS.inp -31.32005439260422 OK ( 63.35 sec) MD-1.inp -8.05212222523901 OK ( 61.32 sec) H2-geo-ALL.inp -1.15560300364836 OK ( 31.03 sec) MD-2-ALL.inp -8.05318571872178 OK ( 43.28 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-admm-gapw (4 of 261) done in 330.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-gpw-8 (44 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-mp2-stress H2O_stress_an.inp -6.50950021E+00 OK ( 16.02 sec) H2O_stress_numdiag_mme.inp 7.69446721E-02 OK ( 14.63 sec) H2_stress_num.inp -3.92969741E+00 OK ( 26.73 sec) H2_stress_num_mme.inp -1.10026732E+00 OK ( 12.36 sec) CH3_stress_an.inp 1.66383004E+01 OK ( 23.78 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-mp2-stress (39 of 261) done in 98.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-gpw-2-3 (45 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-debug-2 h2o_lri.inp 0.216331312896E+02 OK ( 88.63 sec) h2o_pade_fd.inp 0.164539007391E+02 OK ( 89.79 sec) h2o_hfx.inp 0.155040875038E+02 OK ( 37.89 sec) h2o_hfx_admm.inp 0.151709407272E+02 OK ( 102.82 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-debug-2 (20 of 261) done in 323.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-sccs-3 (46 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.182932E+00 OK ( 33.30 sec) ch2o_t2.inp 0.241502E+00 OK ( 44.65 sec) ch2o_t3.inp 0.183087E+00 OK ( 26.08 sec) ch2o_t4.inp 0.241502E+00 OK ( 17.58 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-tddfpt-3 (37 of 261) done in 125.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-gpw-5 (47 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766973106034758 OK ( 36.55 sec) H2O_grad_gpw.inp -16.990049611259415 OK ( 34.05 sec) H2_H2_no_freeHFX.inp -2.307711033963852 OK ( 14.27 sec) O2_dyn.inp -31.519148246527138 OK ( 14.64 sec) O2_dyn_mme.inp 0.50585576 OK ( 38.37 sec) CH_dyn_screen.inp -5.700371305126532 OK ( 22.32 sec) MOM_MP2_geoopt.inp -13.969020215564720 OK ( 26.01 sec) H2O_MD_mme.inp -17.056807611794603 OK ( 28.76 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-mp2-grad (33 of 261) done in 221.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-hfx (48 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665380048718 OK ( 28.44 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239110421 OK ( 35.35 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-sccs-3 (46 of 261) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-hfx-2 (49 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759379993 OK ( 2.25 sec) H2O-sl.inp -16.68704759379986 OK ( 3.42 sec) H2O-lsd-c.inp -16.68704759379992 OK ( 2.75 sec) H2O-lsd-sl.inp -16.68704759379985 OK ( 3.70 sec) H2O-lsd-c_ic.inp -16.68704759379992 OK ( 2.89 sec) H2O-lsd-sl_ic.inp -16.68704759379985 OK ( 3.52 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-hfx-2 (49 of 261) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/Fist/regtest-7-1 (50 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221376175 OK ( 16.88 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849244058 OK ( 14.03 sec) RI_RPA_CH3.inp -7.415612316027351 OK ( 21.88 sec) RI_RPA_H2O_SYRK.inp -17.145691221376175 OK ( 16.96 sec) RI_RPA_minimax_H_atom.inp -0.510122901484697 OK ( 9.35 sec) RI_RPA_H2O_minimax.inp -17.145691263471385 OK ( 16.98 sec) RI_RPA_H2O_PBE0.inp -17.122863632433710 OK ( 16.94 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055682 OK ( 22.80 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463745362 OK ( 8.95 sec) RI_RPA_H2O_svd.inp -17.145632690184982 OK ( 16.95 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315845767 OK ( 14.29 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-ri-rpa (40 of 261) done in 183.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-mom-2 (51 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190562E-003 OK ( 48.91 sec) water-micro-helium-therminit.inp 1.0713749938279218E-003 OK ( 47.84 sec) w512_pint_nose.inp 9.5780711530210212 OK ( 3.60 sec) w512_pint_gle.inp -3.5646497002020774 OK ( 5.11 sec) w512_pint_pile.inp 3.1079980573539614 OK ( 6.69 sec) w512_pint_piglet.inp 218.99114652708909 OK ( 37.71 sec) w512_pint_qtb_fp0.inp 3.1097152626523572 OK ( 8.78 sec) w512_pint_qtb_fp1.inp 3.1102704018032385 OK ( 8.96 sec) w512_pint_qtb_fp1-1.restart 8.5170440538047920 OK ( 10.22 sec) centroid_velocity_init.inp 0.32999751991202325 OK ( 0.72 sec) he32_density.inp -2.1415575929544138E-005 OK ( 9.65 sec) he32_only_worm.inp 3.2848032583585626E-004 OK ( 30.71 sec) he32_only_worm_restart.inp 3.1056893819001900E-004 OK ( 11.47 sec) water-in-helium-worm.inp -4.2435303435780906E-004 OK ( 30.13 sec) water-in-helium-striding.inp 9.2149634888323367E-002 OK ( 31.55 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/Pimd/regtest-2 (32 of 261) done in 326.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-gw (52 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-kg H2_MD.inp -3.154884560927355 OK ( 33.86 sec) H2_MD-2.inp -3.154887180964121 OK ( 27.64 sec) H2_MD-3.inp -2.128219668105997 OK ( 18.34 sec) H2-libxc.inp -3.045353063882907 OK ( 1.66 sec) H2-libxc-ot.inp -3.045353063674071 OK ( 6.19 sec) H2-libxc-diag.inp -3.045353063886811 OK ( 3.31 sec) geo-phase-1.inp -2.229629660563830 OK ( 42.65 sec) geo-phase-2.inp - OK ( 0.34 sec) H2_KG-1.inp -3.085715087444293 OK ( 2.16 sec) H2_KG-2.inp -3.226998187585600 OK ( 8.41 sec) H2_H2O-xcLC.inp -18.143825548681008 OK ( 4.03 sec) H2_H2O-xcLLP.inp -18.143534965542081 OK ( 3.18 sec) H2_H2O-xcPW86.inp -18.143043341041849 OK ( 3.88 sec) H2_H2O-xcPW91.inp -18.142668217740212 OK ( 3.85 sec) H2_H2O-xcT92.inp -18.143724635395117 OK ( 3.79 sec) H2_H2O_ks.inp -18.130229623675397 OK ( 9.88 sec) H2_H2O_lsks.inp -18.130225855669192 OK ( 8.17 sec) H2-none.inp -3.359680159331175 OK ( 5.67 sec) H2_H2O-vdW.inp -18.149003391709389 OK ( 4.04 sec) H2_H2O-lri.inp 0.00011458 OK ( 16.87 sec) H2_H2O-kglri.inp -18.315742984243109 OK ( 17.92 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-kg (41 of 261) done in 240.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-rel (53 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718063E-002 OK ( 0.26 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629521E-002 OK ( 0.39 sec) h2o_pint_qs_nve.inp -17.137404051037056 OK ( 27.94 sec) h2o_pint_qs_nose.inp -17.129537082566625 OK ( 29.11 sec) h2o_pint_qs_nose_restart.inp -17.129536882732690 OK ( 29.04 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 ( 0.27 sec) h2o_pint_constraints_exact.inp 2.8127812079331727E-003 OK ( 0.26 sec) he32_only.inp -2.1415575929544138E-005 OK ( 57.36 sec) he32_only_restart.inp -1.4377236656991880E-005 OK ( 57.06 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 53.15 sec) water-in-helium-restart.inp 1.0716120146125484E-003 OK ( 56.56 sec) water-in-helium-lastforce.inp 1.0708166830830854E-003 OK ( 54.17 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/Pimd/regtest-1 (31 of 261) done in 422.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-admm-qps (54 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.132381008153541 OK ( 4.43 sec) H2_H2O_ec.inp -18.464108628179197 OK ( 12.85 sec) H2_H2O_ecprim.inp -18.407102543305751 OK ( 8.59 sec) 2H2O_ecmao.inp -34.083890171069207 OK ( 29.01 sec) 2H2O_ecmao2.inp -34.502458683336052 OK ( 166.90 sec) H2O_ec.inp -17.262953794247256 OK ( 5.99 sec) HF_ec_dipole.inp -24.891706036835394 OK ( 14.73 sec) HF_ec_field.inp -24.890870603139540 OK ( 14.94 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-ec (42 of 261) done in 263.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-sccs-1 (55 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092199812564406 OK ( 6.94 sec) evGW_H2O_PBE.inp -17.052437673684238 OK ( 7.44 sec) evGW_H2O_PBE_Fermi_level_offset.inp -17.102203855180974 OK ( 18.97 sec) evGW_OH_PBE.inp -16.414920515650067 OK ( 11.53 sec) evGW_H2O_PBE_RI_HFX.inp -13.112474185060073 OK ( 6.63 sec) G0W0_H2O_PBE_periodic.inp -17.144843116448463 OK ( 38.09 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 5.27 sec) evGW_OH_PBE_svd.inp -16.452864482264264 OK ( 11.20 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.176028671464525 OK ( 6.52 sec) scGW0_H2O_PBE.inp -17.118441200805577 OK ( 7.05 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-gw (52 of 261) done in 127.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-kp-1 (56 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812329230 OK ( 3.74 sec) H2O_pao_exp.inp -17.202700832968350 OK ( 22.29 sec) H2O_pao_fock.inp -17.202700809208714 OK ( 50.45 sec) H2O_pao_rotinv.inp -17.202692125281967 OK ( 116.93 sec) H2O_pao_eq_prim.inp -17.202700829854848 OK ( 1.81 sec) H2O_pao_gth.inp -17.202684748186485 OK ( 51.04 sec) H2O_pao_exp_cluster.inp -17.202700830167238 OK ( 2.11 sec) H2O_pao_exp_cluster_sp.inp -17.202700077251990 OK ( 1.56 sec) H2O_pao_exp_sp.inp -17.202699922557606 OK ( 1.68 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 46.67 sec) H2O_pao_exp_hybrid.inp -17.202700830087185 OK ( 9.51 sec) H2O_pao_fock_hybrid.inp -17.202700806801602 OK ( 15.45 sec) H2O_pao_rotinv_hybrid.inp -17.202694073994710 OK ( 43.24 sec) H2O_pao_gth_hybrid.inp -17.202681595947642 OK ( 5.76 sec) H2O_ref2.inp -17.202822380856809 OK ( 3.77 sec) H2O_pao_rotinv_restart.inp -17.202811345572570 OK ( 3.80 sec) H2O_pao_check_grad.inp - OK ( 26.30 sec) H2O_pao_mixing.inp -17.204697953018268 OK ( 34.69 sec) H2O_pao_minimal.inp -17.140031230471731 OK ( 4.91 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-pao-2 (35 of 261) done in 458.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-kp-3 (57 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913408235 OK ( 29.95 sec) H2O_sccs_td_cd5_fg.inp -17.23638536606652 OK ( 37.46 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-sccs-1 (55 of 261) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-slab (58 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.85329 OK ( 53.11 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21230 OK ( 50.43 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.90427 OK ( 97.17 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.18878 OK ( 76.23 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87145 OK ( 58.93 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.87063 OK ( 48.11 sec) no_pbe_uks_d_tddfpt.inp 0.27363 OK ( 42.38 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-tddfpt-2 (36 of 261) done in 432.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/ATOM/regtest-pseudo (59 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 4.35 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 4.32 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 4.20 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 6.29 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 6.28 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 4.35 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 4.58 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 4.66 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.22 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.66 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.71 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 2.04 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.37 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 1.99 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 1.96 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 1.92 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 4.37 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 4.25 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 4.50 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 4.28 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 4.60 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 4.63 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 7.12 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 4.27 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 4.23 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 4.20 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 4.31 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 4.41 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 4.61 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 4.69 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 4.45 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 4.82 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 4.67 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 4.81 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 4.74 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 10.28 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 9.97 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 11.12 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 10.79 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 8.35 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 19.88 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 7.58 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 7.38 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 2.71 sec) UO2-4x4x4-core-shell-debug.inp 0.0000024837 OK ( 4.78 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 2.80 sec) UO2-4x4x4-autofit.inp -948.240950199941381 OK ( 3.01 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.38 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.65 sec) UO2-2x2x2-coord-0.inp -77.461096471996356 OK ( 0.36 sec) UO2-2x2x2-coord-1.inp -77.461096471996356 OK ( 0.39 sec) UO2-2x2x2-coord-2.inp -77.461096471996385 OK ( 0.43 sec) UO2-2x2x2-coord-3.inp -77.461096471996242 OK ( 0.41 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482422874 OK ( 0.41 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/Fist/regtest-7-1 (50 of 261) done in 273.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/DFTB/regtest-scc (60 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24953726499794 OK ( 45.39 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94460291505699 OK ( 45.89 sec) h2o_pbe0_admm-none_mom_s2.inp -16.85700206146385 OK ( 58.44 sec) h2o_pbe0_admm-none_t1.inp -16.95601021349953 OK ( 77.73 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87732775153636 OK ( 63.86 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-mom-2 (51 of 261) done in 295.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/DFTB/regtest-scc-2 (61 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764182 OK ( 11.49 sec) hcn_ts_r.inp 0.0841824083 OK ( 11.97 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 10.24 sec) hcn_ts_fix_e.inp -0.0641025112 OK ( 24.22 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 24.41 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 23.95 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 25.12 sec) hcn_md.inp -16.50121471895419 OK ( 15.67 sec) hcn_meta_coord.inp -16.65113632013798 OK ( 17.26 sec) hcn_meta_chaincoord.inp -16.64019903493688 OK ( 17.68 sec) hcn_meta_chaincoord_kind.inp -16.64019903493688 OK ( 17.54 sec) H2O_meta_pop.inp -17.15519749090899 OK ( 20.46 sec) H2O_meta_langevin.inp -17.16840566959491 OK ( 27.43 sec) Au13ico_mtd.inp -433.32355790140537 OK ( 60.51 sec) Au12_rmsd_AB_mtd.inp -397.79481882157580 OK ( 43.93 sec) Au12_rmsd_A_mtd.inp -397.77606915975736 OK ( 42.33 sec) H2O-tpss_lsd.inp -34.34058398103720 OK ( 21.61 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-gpw-2-3 (45 of 261) done in 428.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-gpw-3 (62 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535886801 OK ( 3.10 sec) H2O-6.inp -17.14603641519601 OK ( 1.29 sec) H2-geo-1.inp -0.58531808516519 OK ( 3.67 sec) H2-geo-2.inp -1.12365243716354 OK ( 12.38 sec) H2-geo-3.inp -1.12364549811055 OK ( 9.89 sec) H2-geo-4.inp -1.09108573600834 OK ( 30.69 sec) H2-geo-5.inp -1.15154865140325 OK ( 48.64 sec) Cu.inp -64.51883502594850 OK ( 4.07 sec) H2O-debug-1.inp -8.12084591824419 OK ( 10.67 sec) H2O-debug-2.inp -16.00183627257293 OK ( 3.96 sec) H2O-debug-3.inp -15.74262975093193 OK ( 2.06 sec) H2O-debug-4.inp -15.74262975093193 OK ( 2.63 sec) H2O-debug-5.inp -0.535129866071E+00 OK ( 15.78 sec) H2O-debug-6.inp -0.535125994126E+00 OK ( 29.79 sec) H2O-debug-7.inp -34.01122049555066 OK ( 26.12 sec) C2H4-meta.inp -14.34735860769572 OK ( 3.04 sec) test-pdb.inp -115.77996962516322 OK ( 9.00 sec) H2O+SC.inp - OK ( 5.85 sec) spin_restraint.inp -4.63868802467386 OK ( 7.14 sec) H2O-meta_g.inp -17.16168353866058 OK ( 16.90 sec) H2O-meta_hydro.inp -77.65379785769760 OK ( 18.13 sec) H2O-7.inp -17.14737299451047 OK ( 4.90 sec) H2O_wavelet_free.inp -16.59417144640717 OK ( 3.47 sec) H2O_wavelet_free2.inp -16.58217277110942 OK ( 3.48 sec) H2O_wavelet_XZ.inp -16.58705134722980 OK ( 3.15 sec) NO2-EFG-1.inp 0.2895206349771779E+00 OK ( 2.80 sec) H2O-8.inp -16.99998002342146 OK ( 2.53 sec) H2O-9.inp -17.16151288984378 OK ( 16.18 sec) H.inp -0.40345508311902 OK ( 3.70 sec) basis_none_1.inp -17.10569678759925 OK ( 28.92 sec) basis_none_2.inp -17.11076726695875 OK ( 21.53 sec) cell-1.inp -21.0495583581 OK ( 2.36 sec) cell-2.inp -21.0496558677 OK ( 1.94 sec) He3_multi_ddapc.inp -7.33496694448879 OK ( 3.62 sec) N.inp -9.66927782045851 OK ( 1.75 sec) N_notfixedMM.inp -9.66080047890003 OK ( 1.63 sec) h2o-otdiag.inp -17.09951347030590 OK ( 5.86 sec) h2o-diag.inp -16.10105776251689 OK ( 1.17 sec) h2o-diag-sub.inp -17.10796281427774 OK ( 3.01 sec) h2o-otdiag-lsd.inp -12.43939517338382 OK ( 6.48 sec) H2O-extpot.inp -17.140002715569000 OK ( 11.74 sec) H-extpot.inp 0.367583149161544 OK ( 2.69 sec) H2O-analytic_vee.inp -17.165089831918635 OK ( 12.88 sec) H2O-read_cube.inp -17.165069594404649 OK ( 8.43 sec) 2H2O_meta_welltemp.inp -34.16302155139745 OK ( 8.81 sec) ND3_meta_welltemp.inp -11.80921591725154 OK ( 5.19 sec) H2O-gapw.inp -17.13880431623734 OK ( 5.36 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-gpw-4 (43 of 261) done in 469.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-ot (63 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089181 OK ( 5.04 sec) H2O-hfx-2.inp -75.88215405089181 OK ( 5.40 sec) H2O-hfx-3.inp -75.90339016479523 OK ( 5.20 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 16.80 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 15.30 sec) H2O_pw.inp -3.7204188635 OK ( 8.84 sec) 4H2O-disk.inp -301.75610704462076 OK ( 20.92 sec) 4H2O-mix-disk-ram.inp -301.75610704462076 OK ( 20.09 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704462076 OK ( 48.62 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 50.59 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 35.65 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 37.10 sec) H2O-hfx-atprop.inp -16.95511512921415 OK ( 4.87 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 31.85 sec) H2O-hfx-ls-rtp.inp -16.83980778496808 OK ( 12.29 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496808 OK ( 13.12 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 28.80 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 35.37 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-hfx (48 of 261) done in 408.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-gpw-1 (64 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636360941579 OK ( 89.09 sec) H2O_H2_pbe_mp2.inp -18.317851232516375 OK ( 83.99 sec) H2O_H2_pbe_rpa_restart.inp -18.361085678186861 OK ( 16.89 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805934534 OK ( 111.24 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711924 OK ( 23.89 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558190 OK ( 22.12 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244876 OK ( 47.65 sec) H2O_H2_pbe_grid.inp -18.324624974105401 OK ( 85.04 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387295 OK ( 21.13 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378214 OK ( 16.46 sec) H_H_given_embed.inp -0.490806789474798 OK ( 6.45 sec) H2O_H2_pbe_baerends_uks.inp -18.324676017164418 OK ( 153.60 sec) H2O_H2_pbe_FAB.inp -18.382658542702835 OK ( 103.88 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-embed (17 of 261) done in 791.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-ps-implicit-2-1 (65 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-kp-3 cc1.inp -45.38964266770495 OK ( 161.24 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-kp-3 (57 of 261) done in 163.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-rtp-3 (66 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420860707 OK ( 7.25 sec) H2O-field-gopt-lsd.inp -16.84348812829885 OK ( 12.54 sec) H2O-field.inp -15.90320150373303 OK ( 1.87 sec) H2O-field-lsd.inp -15.92914916395200 OK ( 3.24 sec) HF-field.inp -24.70767796237101 OK ( 20.71 sec) HF-field-gopt.inp -24.70292863028885 OK ( 58.87 sec) HF-field-debug.inp - OK ( 109.96 sec) HF-dfilter-debug.inp - OK ( 43.14 sec) HF-dfield-gopt.inp -24.70417205608729 OK ( 45.14 sec) HF-dfield.inp -24.70404339826405 OK ( 21.91 sec) HF-dfield-debug.inp - OK ( 71.80 sec) HF-loc-field.inp -24.70412191165728 OK ( 24.87 sec) HF-loc-field-gopt.inp -24.72100063320894 OK ( 70.62 sec) HF-loc-field-debug.inp - OK ( 54.24 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-p-efield (38 of 261) done in 555.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-dft-vdw-corr-3 (67 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300650719 OK ( 16.47 sec) si8_kerker.inp -31.15224294859118 OK ( 17.71 sec) si8_pulay.inp -31.16058546019461 OK ( 16.43 sec) si8_broy.inp -31.14863007620938 OK ( 17.30 sec) si8_pulay_md.inp -31.16148751713639 OK ( 73.39 sec) si8_pulay_skip.inp -31.16145405092695 OK ( 30.41 sec) si8_pulay_reduce.inp -31.16058546019444 OK ( 17.46 sec) si8_pulay_restore.inp -31.16058546019461 OK ( 15.60 sec) si8_pulay_inverse.inp -31.16058546019458 OK ( 16.28 sec) si8_pulay_inv_dbcsr.inp -31.16058546018981 OK ( 17.65 sec) si8_pulay_off.inp -33.01431207828376 OK ( 16.68 sec) si8_pmix_nosmear_mocubes.inp -31.18760296986724 OK ( 17.98 sec) si8_pulay_mocubes.inp -31.16058546019461 OK ( 17.89 sec) si7c_kerker_test4.inp -32.89092890929142 OK ( 21.03 sec) si7c_kerker_test4_nopmix.inp -32.96309487122831 OK ( 20.06 sec) si7c_pulay_gapw.inp -32.83710556026530 OK ( 25.53 sec) si7c_broy_gapw.inp -32.76991775845816 OK ( 27.61 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474208426 OK ( 33.77 sec) si7c_broy_gapw_a04_restart.inp -32.70494373739007 OK ( 6.39 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168873959 OK ( 35.79 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-gpw-5 (47 of 261) done in 475.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/Fist/regtest-opt (68 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28412117 OK ( 1.21 sec) si8_broy_stm.inp -30.92831595126394 OK ( 13.12 sec) si8_broy_wc.inp 1902.3467513112 OK ( 10.37 sec) si8_broy_wc_crazy.inp 149.4749285591 OK ( 12.29 sec) si8_broy_wc_crazy_ene.inp 154.1072048800 OK ( 11.79 sec) si8_broy_dav_t300.inp -30.97124289407773 OK ( 17.89 sec) si8_broy_dav_t300_r.inp -31.06536104796924 OK ( 24.92 sec) si8_broy_dav_t5000_r.inp -31.15851464089735 OK ( 17.56 sec) si8_broy_dav_t300_lsd.inp -30.97300207097178 OK ( 31.93 sec) si8_broy_std_md.inp -31.06548770703506 OK ( 47.15 sec) si8_broy_dav_md.inp -31.07283550686713 OK ( 49.40 sec) si8_broy_davsparse_md.inp -31.06607603274048 OK ( 45.88 sec) si8_broy_ch.inp -30.95911274385515 OK ( 34.15 sec) mao_1.inp -34.30168601758663 OK ( 28.02 sec) mao_2.inp -34.30168601758663 OK ( 27.68 sec) mao_3.inp -34.30168601758663 OK ( 28.29 sec) mao_4.inp -16.76483187199729 OK ( 29.43 sec) mao_5.inp -17.15424637321070 OK ( 7.86 sec) local_energy.inp -34.30165995965520 OK ( 10.47 sec) local_stress.inp -31.06560242697206 OK ( 52.33 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-gpw-8 (44 of 261) done in 515.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-hfx-block (69 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083589266 OK ( 24.02 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083460365 OK ( 94.51 sec) H2O-ADMMP-OPTX.inp -16.85527517093383 OK ( 7.56 sec) H2O-ADMMS.inp -16.85334183947310 OK ( 9.43 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905324 OK ( 66.07 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257297 OK ( 82.89 sec) O2-triplett-ADMMS.inp -31.21968910743988 OK ( 16.15 sec) H2O-ADMMS-OPTX.inp -16.85655784132826 OK ( 8.69 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-admm-qps (54 of 261) done in 315.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-ls-rtp (70 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-rel h2o-1.inp -75.93975427735469 OK ( 16.54 sec) h2o-2.inp -75.93978939363875 OK ( 16.87 sec) h2o-3.inp -75.94409355508230 OK ( 59.87 sec) h2o-4.inp -75.95928403971828 OK ( 62.96 sec) h2o-5.inp -75.51398967190187 OK ( 54.36 sec) Hg_rel.inp -19596.66535594244124 OK ( 161.28 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-rel (53 of 261) done in 377.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QMMM/SE/regtest-force-mixing (71 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74956799 OK ( 69.71 sec) hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 69.41 sec) hbn3_1h2o_dipcor_ff.inp 13.98684707 OK ( 69.53 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.32520255 OK ( 67.46 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 59.56 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-slab (58 of 261) done in 340.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-xc (72 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732555 OK ( 0.59 sec) ch2o-2.inp -5.75087368892706 OK ( 0.23 sec) ch2o-3.inp -5.75463060809440 OK ( 0.91 sec) H+.inp 0.23499952945092 OK ( 1.47 sec) ch2o-4.inp -5.75087369849489 OK ( 0.87 sec) ch2o-5.inp -5.75463063389098 OK ( 2.97 sec) ch2o.inp -5.75087391751536 OK ( 0.19 sec) ch2o-r.inp -5.75087391754637 OK ( 0.12 sec) ch2o-p.inp -5.75087391754637 OK ( 0.24 sec) co.inp -5.04980895105760 OK ( 0.15 sec) h2o-1.inp -130.55701160134805 OK ( 4.87 sec) h2o-2.inp -130.54671457543000 OK ( 3.87 sec) h2o-3.inp -130.53135445145833 OK ( 4.54 sec) h2o-4.inp -130.55701202522701 OK ( 5.10 sec) h2o.inp -130.41378131485655 OK ( 2.24 sec) h2o_hb_corr.inp -12.22019537999130 OK ( 4.60 sec) ch2o-ot1.inp -5.75817760657272 OK ( 0.41 sec) ch2o-ot2.inp -5.60300975790435 OK ( 0.29 sec) ch2o-ot3.inp -5.74238713882780 OK ( 0.40 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 ( 6.23 sec) test-lsd.inp -5.75878702495211 OK ( 1.84 sec) fa_atprop.inp -5.75463073188988 OK ( 0.57 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.17 sec) h2o_atprop.inp -130.55609411129302 OK ( 15.17 sec) h2o_md.inp -130.43511524968505 OK ( 9.51 sec) h2o_emd.inp -4.06522754234820 OK ( 6.62 sec) h2o_rtp.inp -4.06552855730937 OK ( 2.45 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 8.35 sec) h2o_hb_corr_1.inp -12.22019537999130 OK ( 4.43 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 4.29 sec) h2o_disp1.inp -130.41378131485655 OK ( 2.71 sec) h2o_disp2.inp -130.75835613183929 OK ( 2.97 sec) h2o_disp3.inp -130.76542984866677 OK ( 12.82 sec) h2o-6.inp -131.25337252595816 OK ( 12.95 sec) h2o-7.inp -131.26536755467669 OK ( 17.91 sec) h2o-atprop1.inp -130.77763634728421 OK ( 23.83 sec) h2o-atprop2.inp -131.68099550861828 OK ( 23.28 sec) h2o-atprop3.inp -131.33465894123026 OK ( 11.97 sec) c_kp1.inp -13.76936383448731 OK ( 28.04 sec) c_kp2.inp -13.76786043591555 OK ( 20.23 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/DFTB/regtest-scc (60 of 261) done in 277.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-hfx-wfn-fitting (73 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105672847 OK ( 88.97 sec) H2plus2_implicit_md.inp -0.480570779548886 OK ( 61.15 sec) Hplus_dbl_cstr_md.inp -0.240556884153807 OK ( 33.31 sec) H2O_dbl_cstr_otcg.inp -17.21985837788628 OK ( 36.68 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-ps-implicit-2-1 (65 of 261) done in 224.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-tddfpt (74 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543689 OK ( 0.91 sec) geo_opt_cg_2pnt.inp -35.282422123859753 OK ( 0.98 sec) geo_opt_cg_fit.inp -35.282422125840093 OK ( 2.35 sec) geo_opt_cg_gold.inp -35.282422125930701 OK ( 2.05 sec) geo_opt_lbfgs.inp -35.282422125160906 OK ( 0.57 sec) cell_opt_direct_bfgs.inp -35.644084205321583 OK ( 1.71 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340647 OK ( 2.23 sec) cell_opt_direct_cg_gold.inp -35.644084195146689 OK ( 5.97 sec) cell_opt_direct_lbfgs.inp -35.644084204262676 OK ( 1.06 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653514 OK ( 6.15 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084151951894 OK ( 3.74 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203939158 OK ( 9.77 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084203384061 OK ( 7.29 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084197950626 OK ( 3.73 sec) cs_geo_opt_bfgs.inp -34.165775691654964 OK ( 1.06 sec) cs_geo_opt_cg_2pnt.inp -34.165775860241929 OK ( 1.22 sec) cs_geo_opt_cg_fit.inp -34.165775838192211 OK ( 3.47 sec) cs_geo_opt_cg_gold.inp -34.165775835825698 OK ( 3.08 sec) cs_geo_opt_lbfgs.inp -34.165775670048333 OK ( 0.57 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233505 OK ( 1.80 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049041 OK ( 1.80 sec) cs_cell_opt_direct_cg_gold.inp -34.187395868578690 OK ( 5.92 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212164 OK ( 0.85 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767854 OK ( 3.44 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395723323718 OK ( 2.66 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859426331 OK ( 5.03 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395862265653 OK ( 3.64 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395836307275 OK ( 3.33 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867265361 OK ( 1.31 sec) cell_sym_cubic.inp -129.122479134200091 OK ( 4.78 sec) cell_sym_hexagonal.inp -129.052065318818308 OK ( 5.32 sec) cell_sym_monoclinic.inp -129.286370322015358 OK ( 5.33 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702942782 OK ( 4.88 sec) cell_sym_none.inp -129.286370315039164 OK ( 5.47 sec) cell_sym_orthorhombic.inp -129.286369453605346 OK ( 4.90 sec) cell_sym_rhombohedral.inp -129.034371050829208 OK ( 3.83 sec) cell_sym_tetragonal_ab.inp -129.236924374154654 OK ( 4.42 sec) cell_sym_tetragonal_ac.inp -129.221951275377990 OK ( 4.37 sec) cell_sym_tetragonal_bc.inp -129.123186086819771 OK ( 4.15 sec) cell_sym_tetragonal.inp -129.236924374154654 OK ( 4.60 sec) cell_sym_triclinic.inp -129.286370315039164 OK ( 5.52 sec) cell_opt_constraint_none.inp -1210.562919202424382 OK ( 3.82 sec) cell_opt_constraint_xy.inp -1210.460826328136363 OK ( 4.86 sec) cell_opt_constraint_z.inp -1210.524637046745966 OK ( 3.38 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/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-2020-05-22_19-04-16/tests/QS/regtest-tddfpt-stda (75 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-gpw-3 H+.inp 0.01842623370778 OK ( 1.45 sec) H+.TI.inp 0.01842623370778 OK ( 1.43 sec) He2H-.inp -0.64219584186828 OK ( 1.29 sec) H+-bloechl.inp 0.01842328533385 OK ( 0.97 sec) He2H-bloechl-md.inp -0.53855807719458 OK ( 2.22 sec) He2H-bloechl.inp -0.33998448719905 OK ( 1.03 sec) H2O-bloechl.inp -17.15579833528766 OK ( 7.27 sec) H2O-bloechl-Spl.inp -17.15578542650506 OK ( 7.78 sec) H2O-bloechl-restraint.inp -17.14839328265754 OK ( 8.94 sec) CN.inp 0.751382 OK ( 1.42 sec) rsgrid-dist-1.inp -1.71460241038276 OK ( 10.95 sec) 2H2O_bsse.inp -0.000221 OK ( 3.09 sec) 2H2O_bsse_r.inp -0.000221 OK ( 2.32 sec) 3H2O_bsse.inp -1.271011 OK ( 6.11 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 5.80 sec) OH-H2O-bsse.inp -0.112213 OK ( 18.01 sec) H2O-langevin-1.inp -17.14549194468291 OK ( 2.93 sec) H2O-langevin-2.inp -17.14566019286765 OK ( 2.20 sec) H2O-ref-1.inp -17.14023455320298 OK ( 7.01 sec) H2O-ref-2.inp -17.14023455845740 OK ( 3.06 sec) H2O-ata.inp -17.14619633787861 OK ( 3.00 sec) CN-lowdin.inp 1.000000 OK ( 1.17 sec) H-ROKS.inp -0.47437344093798 OK ( 1.82 sec) N-ROKS.inp -9.72861898224369 OK ( 2.20 sec) O2-ROKS.inp -31.86289250218323 OK ( 7.28 sec) H+solv1.inp -0.10460403923647 OK ( 5.33 sec) H2O-solv.inp -14.76967241543254 OK ( 6.04 sec) H2O-solv2.inp -14.76967241543254 OK ( 5.71 sec) H2O-xc_none.inp -13.34544293762802 OK ( 4.49 sec) dynamics.inp -15.53408184289206 OK ( 1.28 sec) CH3OH.inp - OK ( 1.24 sec) rsgrid-dist-2.inp -17.15330028606828 OK ( 4.29 sec) rsgrid-dist-3.inp -16.47649111001172 OK ( 5.09 sec) dynamics-2.inp -17.19699427513619 OK ( 6.15 sec) ghost_overlap.inp -17.10554013359489 OK ( 4.11 sec) ghost_overlap_vdw.inp -17.10561530430219 OK ( 4.12 sec) NO2-mulliken.inp 1.000000 OK ( 8.03 sec) NO2-lowdin.inp 1.000000 OK ( 7.14 sec) O2-UKS-GPW-relax_multip.inp -31.86509210053503 OK ( 2.04 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069242799 OK ( 14.20 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209577858 OK ( 36.78 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-gpw-3 (62 of 261) done in 253.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-libxc (76 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-gpw-1 Ar.inp -21.04944231395054 OK ( 1.88 sec) NO2_lsd.inp -41.80953286582599 OK ( 6.09 sec) Ar-2.inp -21.04944231395054 OK ( 1.96 sec) Ar-3.inp -21.04610871679237 OK ( 1.29 sec) H2O_tddfpt.inp - OK ( 10.63 sec) H2O-tddfpt-saop.inp -17.25120086999119 OK ( 25.46 sec) Ar-4.inp -21.02354170107186 OK ( 3.22 sec) Ar-5.inp -20.99356122928000 OK ( 1.54 sec) pyridine.inp -57.88808976772816 OK ( 4.03 sec) Ar-12.inp -20.98454527375585 OK ( 0.63 sec) Ar-6.inp -63.10192148105188 OK ( 1.19 sec) Ar-7.inp -63.10192148105185 OK ( 1.11 sec) Ar-8.inp -63.10192148105187 OK ( 1.08 sec) Ar-9.inp -63.29915444324034 OK ( 2.12 sec) Ar-10.inp -63.29916456439325 OK ( 1.58 sec) Ar-11.inp -63.29916456439324 OK ( 1.59 sec) Ar-13.inp -21.19887770475341 OK ( 3.79 sec) K2.inp -0.37652979317666 OK ( 4.25 sec) H2.inp -1.06345574964568 OK ( 0.75 sec) H2O-geoopt.inp -17.15265559026892 OK ( 4.83 sec) H2O-fixed.inp -17.15247383327701 OK ( 4.69 sec) h2o_dip_berry.inp 2.91646301 OK ( 1.29 sec) h2o_dip_iso.inp 2.88539751 OK ( 1.28 sec) H2-inpp.inp - OK ( 0.97 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 1.79 sec) core_pp_1.inp -17.06757316686474 OK ( 0.70 sec) core_pp_2.inp -16.52445511182577 OK ( 1.19 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.25 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 1.65 sec) Ar-fine-1.inp -21.10344502369164 OK ( 0.82 sec) H2O-none.inp -17.64549062000257 OK ( 0.70 sec) H2O-noheader.inp -17.64549062000257 OK ( 0.69 sec) h4.t1.inp -2.09271001057906 OK ( 1.40 sec) h4.t2.inp -1.16908577343929 OK ( 1.75 sec) h4.t3.inp -2.02728809228922 OK ( 1.84 sec) h4.t4.inp 2.20545334174392 OK ( 1.83 sec) h4.t5.inp -2.09271001057906 OK ( 1.31 sec) h2.t1.inp -1.13667556232085 OK ( 16.14 sec) h2.t2.inp -1.13667556232085 OK ( 17.77 sec) Li2-0-SCF-PBE.inp -3.49794779473645 OK ( 57.52 sec) Li2-1-nSCF-EV.inp -3.56444711606754 OK ( 2.09 sec) Li2-2-nSCF-EV93.inp -3.88884912686047 OK ( 2.19 sec) Li2-3-nSCF-EV93.inp 0.054496680776 OK ( 1.96 sec) Li2-4-nSCF-EV93.inp -0.128993904859 OK ( 2.16 sec) Ne_debug.inp -34.33457110264324 OK ( 6.22 sec) ghost_md.inp 0.00000000000000 OK ( 5.57 sec) hf.inp -19.51410572465893 OK ( 0.60 sec) He_PBE.inp -1.14398524502663 OK ( 2.09 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-gpw-1 (64 of 261) done in 248.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-ps-implicit-2-2 (77 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954555 OK ( 2.25 sec) base2.inp -4.08611630192434 OK ( 21.23 sec) base3.inp -4.08519715577319 OK ( 40.61 sec) str1.inp -4.08612900850098 OK ( 19.87 sec) str2.inp -32.67544573650539 OK ( 111.18 sec) str3.inp -4.08521550626912 OK ( 117.44 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/DFTB/regtest-scc-2 (61 of 261) done in 317.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QMMM/QS/regtest-1 (78 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.02754472903293 OK ( 18.37 sec) argon06.inp -85.18920856558483 OK ( 9.86 sec) argon07.inp -85.02497817793926 OK ( 28.64 sec) argon08.inp -85.02306261372533 OK ( 27.93 sec) argon09.inp -85.02787775598858 OK ( 15.51 sec) argon10.inp -85.02786470427115 OK ( 15.84 sec) argon11.inp -84.67837136855225 OK ( 28.02 sec) argon12.inp -84.67843111945307 OK ( 32.47 sec) argon13.inp -84.81673425599583 OK ( 14.12 sec) argon14.inp -84.69943317947251 OK ( 6.44 sec) argon-beef.inp -42.46387625350549 OK ( 40.54 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 1.04 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 5.99 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 15.51 sec) dftd3bj_t4.inp -84.2983390350 OK ( 9.76 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-dft-vdw-corr-3 (67 of 261) done in 280.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-gpw-6-2 (79 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055958 OK ( 10.88 sec) H2O-ls-emd-ewindow.inp 0.05293807927567 OK ( 7.08 sec) H2O-ls-emd-ngs.inp -17.02550719537817 OK ( 3.81 sec) H2O-ls-rtp-bch.inp -17.08907706662020 OK ( 4.21 sec) H2O-ls-rtp.inp -17.08907732641316 OK ( 8.05 sec) H2O-ls-rtp-scf-restart.inp -17.08907732641316 OK ( 1.94 sec) H2O-ls-emd-scf-restart.inp -17.08906866055958 OK ( 3.15 sec) H2O-ls-emd-mcweeny.inp -17.08906866055959 OK ( 10.13 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336595 OK ( 3.35 sec) emd-KG.inp -18.11820168769548 OK ( 6.59 sec) H2plus-ls-rtp.inp -0.52809706445746 OK ( 5.49 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 5.22 sec) H2O-ls-emd-mixing.inp -17.08894042536749 OK ( 19.00 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556816965 OK ( 129.43 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-ls-rtp (70 of 261) done in 228.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/Fist/regtest-12 (80 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-ot C2H4-init.inp -12.67942273926137 OK ( 1.31 sec) C2H4.inp -13.40449179131762 OK ( 5.90 sec) He2_ddapc_constraint.inp -5.12409717641077 OK ( 8.78 sec) He2_ddapc_constraint-2.inp -45.93918470176936 OK ( 8.23 sec) He2_ddapc_constraint-3.inp -6.83736408142162 OK ( 10.49 sec) He2_none.inp -5.14307655580282 OK ( 4.59 sec) He2_none_full_all.inp -5.14633419449011 OK ( 11.00 sec) He2_none_full_single.inp -5.14635296460522 OK ( 8.70 sec) He2_none_full_inverse.inp -5.14635321478787 OK ( 7.94 sec) He2_lumos.inp - OK ( 19.83 sec) H2O-geo-ot-evals.inp -16.79779859561380 OK ( 3.58 sec) H2O-geo-ot-mols.inp -33.56384349082024 OK ( 6.14 sec) H2O-geo-ot-pdos.inp -17.11010057083338 OK ( 12.04 sec) H2O-geo-pdos.inp -17.11090886162131 OK ( 11.50 sec) H2O-geo-pdos_comp.inp -17.11090886166297 OK ( 14.83 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083336 OK ( 17.97 sec) H2O-geo-pdos_comp_list.inp -17.11090886166297 OK ( 16.70 sec) H2O-geo-ot-lumo-all.inp -17.08951226957499 OK ( 9.37 sec) sic_ddapc_rt.inp -13.49756236385236 OK ( 4.26 sec) He2_ddapc_constraint-4.inp -5.11306984458329 OK ( 8.31 sec) H2-BECKE-MD.inp -1.22343353229860 OK ( 60.46 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115982 OK ( 30.56 sec) sic_energy.inp -16.68885651353145 OK ( 1.93 sec) C2H4-elf.inp -13.40989428421623 OK ( 4.91 sec) He_a_xyz.inp -2.79892971636464 OK ( 0.49 sec) He_a_xz.inp -2.79892418663782 OK ( 0.65 sec) He_a_yz.inp -2.79892418663782 OK ( 0.57 sec) He_a_xy.inp -2.79892418663782 OK ( 0.54 sec) He_a_x.inp -2.79892988624903 OK ( 0.56 sec) He_a_y.inp -2.79892988624903 OK ( 0.56 sec) He_a_z.inp -2.79892988624903 OK ( 0.60 sec) H2O-geo-dos-1.inp -17.11090886164503 OK ( 11.26 sec) H2O-geo-dos-2.inp -17.11090886164503 OK ( 10.73 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-ot (63 of 261) done in 336.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-lvlshift (81 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.664207876421E+03 OK ( 165.62 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 33.71 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QMMM/SE/regtest-force-mixing (71 of 261) done in 202.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-plus_u (82 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718459 OK ( 12.74 sec) wfn_mix_1.inp -16.04727679179452 OK ( 5.28 sec) wfn_mix_2.inp -17.19408422718460 OK ( 24.05 sec) wfn_mix_loc-0.inp -17.18852591875707 OK ( 18.43 sec) wfn_mix_loc-1.inp -16.86459883778908 OK ( 11.14 sec) wfn_mix_loc_mark-0.inp -17.18852591875707 OK ( 18.29 sec) wfn_mix_loc_mark-1.inp -16.75084004876560 OK ( 7.60 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 21.94 sec) H2O-delta-01.inp -16.81088193411484 OK ( 55.59 sec) H2O-delta-02.inp -17.17819891050899 OK ( 26.52 sec) H2O-delta-03.inp -16.81088185881686 OK ( 56.45 sec) H2O-delta-04.inp -17.17819854564586 OK ( 25.06 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 21.30 sec) H2O_added_mos_emd.inp -17.16616425765393 OK ( 14.90 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-rtp-3 (66 of 261) done in 329.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-ps-implicit-1-3 (83 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104419150 OK ( 43.51 sec) H2-block-02.inp -5.92585104419149 OK ( 47.24 sec) H2-block-03.inp -5.92585104419150 OK ( 42.30 sec) H2-block-04.inp -5.92585104419149 OK ( 42.09 sec) H2-block-05.inp -6.05772455352533 OK ( 9.30 sec) H2-block-06.inp -5.79943194410816 OK ( 101.70 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-hfx-block (69 of 261) done in 291.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-admm-4 (84 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 3.95 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 4.73 sec) NO_tddfpt-s-1.inp 0.348523E+00 OK ( 17.78 sec) NO_tddfpt-t-1.inp 0.362442E+00 OK ( 16.71 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 5.78 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 5.42 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 16.66 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 5.34 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 6.78 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 10.59 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 17.69 sec) H2O_tddfpt_NTO.inp 0.551598E+00 OK ( 9.18 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-tddfpt (74 of 261) done in 129.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/ATOM/regtest-1 (85 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.04 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.05 sec) 1He_PBE0.inp -2.894541926125 OK ( 0.06 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.05 sec) 3He_PBE.inp -1.898978064584 OK ( 0.03 sec) 3He_PBEsol.inp -1.865368393941 OK ( 0.05 sec) 3He_PBE0.inp -1.898189558770 OK ( 0.05 sec) 3He_PBEsol0.inp -1.874085008704 OK ( 0.05 sec) 1Ne_PBE.inp -128.831202892088 OK ( 0.06 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.06 sec) 1Ne_PBE0.inp -128.836041444428 OK ( 0.07 sec) 1Ne_PBEsol0.inp -128.596981446281 OK ( 0.06 sec) 1H2_PBE.inp -1.15888443195058 OK ( 32.24 sec) 3H2_PBE.inp -0.79527067237622 OK ( 52.19 sec) 1H2_PBEsol.inp -1.14060061541955 OK ( 29.41 sec) 3H2_PBEsol.inp -0.77570074529878 OK ( 54.25 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/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-2020-05-22_19-04-16/tests/QS/regtest-gw-ic-model (86 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 38.35 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-gw-ic-model (86 of 261) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-almo-md (87 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349917E+00 OK ( 20.63 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212156E+00 OK ( 51.75 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452E+00 OK ( 9.03 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483E+00 OK ( 0.36 sec) CH2O_stda-xtb-s.inp 0.256889E-01 OK ( 0.46 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658E+00 OK ( 6.41 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329E+00 OK ( 14.47 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565E+00 OK ( 6.50 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391E+00 OK ( 8.95 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489E+00 OK ( 8.49 sec) H2O_tddfpt_stda-s-1.inp 0.173064E+00 OK ( 2.47 sec) NO_tddfpt_stda-s-1.inp 0.375613E+00 OK ( 11.96 sec) water_xTB.inp 0.185374E+00 OK ( 23.42 sec) water_xTBi_NTO.inp 0.185374E+00 OK ( 24.27 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-tddfpt-stda (75 of 261) done in 199.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-pao-1 (88 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886798 OK ( 70.86 sec) H2O_mixed_periodic_planar.inp -17.23057683721451 OK ( 74.27 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192380 OK ( 44.10 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-ps-implicit-2-2 (77 of 261) done in 192.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-ri-mp2 (89 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541228176 OK ( 36.73 sec) C-HF-q4-semi.inp 7.4532330840 OK ( 25.72 sec) C-rsPBE-q4-semi.inp 7.3738759010 OK ( 28.89 sec) C-rsPBE-q4-num.inp 7.3738759769 OK ( 10.32 sec) C-rsPBE-q4-num-herm.inp 7.3738759393 OK ( 9.15 sec) H-B3LYP-q1.inp 2.5428629360 OK ( 32.27 sec) O-B97-q6.inp 30.4819187942 OK ( 45.97 sec) O-PBE0-q6.inp 2055.4452368049 OK ( 71.93 sec) O_KG.inp 0.9385716533E-01 OK ( 0.22 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.37 sec) C_nlcc_2.inp -6.886838336582 OK ( 2.37 sec) C_nlcc_3.inp 21.5212135917 OK ( 44.20 sec) C_nlcc_4.inp 1463.9134009828 OK ( 242.68 sec) upf1.inp -5.352864657647 OK ( 1.15 sec) upf2.inp -5.363886120382 OK ( 0.90 sec) ecp1.inp -5.362932801635 OK ( 0.28 sec) ecp2.inp -5.362932801635 OK ( 0.28 sec) ecp3.inp -14.882766372377 OK ( 0.39 sec) C_basis1.inp -37.747721651890 OK ( 0.59 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 ( 1.90 sec) Li_NLCC.inp 0.5527955347 OK ( 13.22 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/ATOM/regtest-pseudo (59 of 261) done in 585.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-almo-2 (90 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964071313 OK ( 27.82 sec) CH3-PBE0.inp -7.36936246287963 OK ( 23.71 sec) CH3-PBE0_TC.inp -7.35880126707139 OK ( 46.38 sec) CH4-HSE06.inp -8.07752172778775 OK ( 18.72 sec) CH4-HSE06_2.inp -8.07752172778775 OK ( 19.36 sec) CH4-HSE06_TC_2.inp -8.07752172778775 OK ( 27.45 sec) CH4-rsLDA.inp -8.07876568953394 OK ( 21.69 sec) CH4-PBE0.inp -8.07859057522743 OK ( 16.68 sec) CH4-PBE0_TC.inp -8.06493647354292 OK ( 29.09 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-hfx-wfn-fitting (73 of 261) done in 238.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-nonortho (91 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 2.19 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 2.16 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.25 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.22 sec) water_massive.inp -0.643671130135E+01 OK ( 1.23 sec) water_3_dist_startC.inp -0.145189973904E-03 OK ( 2.39 sec) acn-3.inp - OK ( 1.20 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.32 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.29 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.33 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.28 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 1.44 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.72 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 1.32 sec) test_pair.inp -0.138093943980071 OK ( 0.12 sec) test_ub1.inp 3.217393655177664 OK ( 0.04 sec) test_ub2.inp 2.580760859555949 OK ( 0.06 sec) mfi.inp 0.433855168086E+00 OK ( 2.15 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 2.23 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 2.17 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 2.13 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.33 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.34 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.78 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.75 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 2.14 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 2.18 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 2.17 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 2.16 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 2.20 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 2.21 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 2.08 sec) water_3_dist_2_restr.inp 0.705966204146E-03 OK ( 2.38 sec) interface.inp -0.582242994901E+00 OK ( 0.21 sec) interface-2.inp - OK ( 0.20 sec) mfi_geo.inp 0.1229559807 OK ( 2.06 sec) mfi_geo2.inp 0.0119785072 OK ( 3.56 sec) mfi_geo3.inp 0.0000039863 OK ( 4.54 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 1.31 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 1.36 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 1.39 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 1.33 sec) argon_opt_cell.inp -0.1961397906 OK ( 18.07 sec) argon_opt_cell_ks.inp -0.1951755513 OK ( 14.20 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 1.83 sec) Si_tersoff.inp -4.9278652447 OK ( 3.63 sec) nptf_ortho.inp -0.168009364820E+01 OK ( 1.13 sec) nptf_ortho_screen.inp -0.168087079778E+01 OK ( 1.09 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.38 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.39 sec) ch4legendre.inp 0.000337730329915 OK ( 0.03 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.37 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/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-2020-05-22_19-04-16/tests/QS/regtest-gapw-4 (92 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581143 OK ( 9.68 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251470402 OK ( 10.71 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833455456 OK ( 9.84 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251474714 OK ( 22.52 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581145 OK ( 7.40 sec) H2O-hybrid-tpssh_libxc.inp -76.40464600997488 OK ( 7.74 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833455847 OK ( 18.01 sec) H2O-tpssx_libxc.inp -33.88300963208589 OK ( 9.26 sec) diamond_br89_libxc_uks.inp -11.06581614908333 OK ( 85.92 sec) diamond_br89_libxc.inp -11.06581614908333 OK ( 45.76 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-libxc (76 of 261) done in 233.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QMMM/SE/regtest (93 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249669 OK ( 35.19 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698960 OK ( 34.18 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272433 OK ( 35.11 sec) si8_noort_broy_wc_direct_ene.inp 555.1771781091 OK ( 36.93 sec) si8_lsd_broy_stm.inp -30.92831595126394 OK ( 22.47 sec) si8_lsd_broy_wc_ene.inp 1440.4655685710 OK ( 18.94 sec) si8_lsd_broy_wc.inp 2032.3788453936 OK ( 19.52 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-gpw-6-2 (79 of 261) done in 207.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/Fist/regtest-7-2 (94 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109223699 OK ( 20.64 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 20.46 sec) c2h2-gpw-off.inp -12.47387109223699 OK ( 20.36 sec) c2h2-gpw-off.inp 0.261219 OK ( 21.12 sec) c2h2-gpw-reduce.inp -12.47387109223699 OK ( 20.52 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 20.60 sec) c2h2-gpw-restore.inp -12.47387109223699 OK ( 21.05 sec) c2h2-gpw-restore.inp 0.261219 OK ( 20.82 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/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-2020-05-22_19-04-16/tests/QS/regtest-nmr-uks-1 (95 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012413 OK ( 37.70 sec) Ar_mixed_planar.inp -21.07446762463986 OK ( 32.80 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739784 OK ( 5.70 sec) Ar_spatial_dep_dielec.inp -33.08869360710990 OK ( 28.11 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132565 OK ( 73.77 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-ps-implicit-1-3 (83 of 261) done in 182.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-hfx-periodic (96 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205327729 OK ( 0.87 sec) H2O-qmmm-gauss-1.inp -16.70851092184132 OK ( 18.31 sec) H2O-qmmm-gauss-2.inp -16.86188849951851 OK ( 2.43 sec) H2O-qmmm-gauss-3.inp -16.83342020737121 OK ( 2.72 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 5.09 sec) H2O-qmmm-gauss-5.inp -16.86188849951851 OK ( 2.58 sec) H2O-qmmm-gauss-6.inp -16.78375982393304 OK ( 2.39 sec) H2O-qmmm-gauss-7.inp -16.89896479548538 OK ( 2.32 sec) H2O-qmmm-gauss-8.inp -16.87501328403042 OK ( 2.39 sec) H2O-qmmm-gauss-9.inp -16.69361998788292 OK ( 2.10 sec) H2O-qmmm-gauss-10.inp -16.76034008277386 OK ( 1.76 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 3.04 sec) H2O-qmmm-gauss-12.inp -16.85836829399368 OK ( 2.33 sec) H2O-qmmm-gauss-13.inp -16.67363982385491 OK ( 4.99 sec) H2O-qmmm-none-1.inp -16.8984814276 OK ( 3.90 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 11.67 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 2.51 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 4.84 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 4.87 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 8.40 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 8.98 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414134873 OK ( 57.23 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620361095 OK ( 84.82 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QMMM/QS/regtest-1 (78 of 261) done in 256.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525916 OK ( 10.91 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448825142 OK ( 9.10 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205541386 OK ( 9.27 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448825142 OK ( 9.23 sec) MD-1.inp -8.09070010111082 OK ( 44.23 sec) MD-2_OT.inp -8.08815690678397 OK ( 45.00 sec) MD-2_no_OT.inp -8.08817594713593 OK ( 47.06 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-admm-4 (84 of 261) done in 180.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-hybrid-4 (97 of 261) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-gapw (98 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388142589 OK ( 6.46 sec) H2O-rks-otcg.inp 0.00810424619850 OK ( 7.42 sec) H2O-uks-diag.inp 0.00708260976911 OK ( 7.48 sec) H2O-uks-otcg.inp 0.00708256744833 OK ( 12.18 sec) H2O-rks-diag-mulliken.inp 0.04016461164796 OK ( 6.54 sec) H2O-rks-otcg-mulliken.inp 0.04016161483020 OK ( 8.43 sec) H2O-uks-diag-mulliken.inp 0.04340477282840 OK ( 7.86 sec) H2O-uks-otcg-mulliken.inp 0.04340807277103 OK ( 10.71 sec) H2O-rks-diag-lowdin.inp 0.03063888608614 OK ( 2.47 sec) H2O-rks-otcg-lowdin.inp 0.03063889566775 OK ( 0.65 sec) H2O-uks-diag-lowdin.inp 0.03279091877857 OK ( 4.94 sec) H2O-uks-otcg-lowdin.inp 0.03279099851046 OK ( 5.04 sec) H2O-rks-u_ramping.inp 0.04016157900101 OK ( 17.92 sec) H2O-uks-u_ramping.inp 0.04016672562906 OK ( 31.65 sec) H2O-rks-u_ramping_reset.inp 0.04016030363885 OK ( 24.11 sec) H2O-uks-u_ramping_reset.inp 0.04016518519177 OK ( 42.34 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-plus_u (82 of 261) done in 207.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-nmr-6 (99 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/ATOM/regtest-1 Ac.inp -24338.791030114011 OK ( 0.39 sec) Ag.inp -5315.691187428910 OK ( 2.38 sec) Al.inp -242.815232497788 OK ( 1.49 sec) Am.inp -30427.792798442031 OK ( 3.01 sec) Ar.inp -526.694446799818 OK ( 1.34 sec) As.inp -2260.822276847682 OK ( 2.20 sec) At.inp -21838.167125322623 OK ( 0.33 sec) Au.inp -19017.203789897983 OK ( 0.83 sec) Ba.inp -8135.267022793058 OK ( 0.57 sec) Be.inp -12.028666750855 OK ( 0.21 sec) Bi.inp -21538.492056252588 OK ( 3.60 sec) B.inp -24.642996122822 OK ( 1.86 sec) Bk.inp -29092.102935137071 OK ( 1.64 sec) Br.inp -2573.230344502084 OK ( 0.14 sec) Ca.inp -36.624348718726 OK ( 0.15 sec) Cd.inp -4755.162250522523 OK ( 0.08 sec) Ce.inp -7580.953295739562 OK ( 0.71 sec) Cf.inp -32945.088998310297 OK ( 0.67 sec) C.inp -37.800453482379 OK ( 1.83 sec) Cl.inp -12.014421996940 OK ( 0.16 sec) Cm.inp -32145.587504854757 OK ( 0.73 sec) Co.inp -1380.064008932946 OK ( 1.29 sec) Cr.inp -1048.280115347613 OK ( 1.45 sec) Cs.inp -7783.852858866986 OK ( 2.26 sec) Cu.inp -1660.947580362264 OK ( 2.88 sec) Dy.inp -12424.359254432242 OK ( 2.11 sec) Er.inp -13365.376348109539 OK ( 1.85 sec) Es.inp -28975.418149043042 OK ( 0.10 sec) Eu.inp -11038.900942216114 OK ( 2.01 sec) Fe.inp -1269.185907354047 OK ( 0.12 sec) F.inp -24.155930244393 OK ( 0.12 sec) Fm.inp -31274.345815344717 OK ( 1.48 sec) Fr.inp -24256.533496930366 OK ( 1.81 sec) Ga.inp -141.305136524845 OK ( 0.29 sec) Gd.inp -10382.687670791553 OK ( 0.69 sec) Ge.inp -2076.605271023543 OK ( 2.65 sec) He.inp -2.855160426154 OK ( 0.06 sec) Hf.inp -14315.157855084741 OK ( 0.42 sec) Hg.inp -18489.969415112191 OK ( 3.64 sec) H.inp -0.457648648451 OK ( 0.07 sec) Ho.inp -12061.463640656415 OK ( 2.03 sec) I.inp -6277.337937891361 OK ( 0.06 sec) In.inp -5742.002592064524 OK ( 2.18 sec) Ir.inp -16809.392853649304 OK ( 2.66 sec) K.inp -599.894767798057 OK ( 0.07 sec) Kr.inp -1202.238539503365 OK ( 0.45 sec) La.inp -8907.178393447994 OK ( 0.64 sec) Li.inp -7.448964316275 OK ( 0.04 sec) Lr.inp -33560.761446558674 OK ( 1.05 sec) Lu.inp -13847.754838319997 OK ( 0.76 sec) Md.inp -32034.920390459105 OK ( 1.03 sec) Mg.inp -199.838235999810 OK ( 0.09 sec) Mn.inp -1148.426745992359 OK ( 1.30 sec) Mo.inp -7.280764062212 OK ( 0.22 sec) Na.inp -162.164361900050 OK ( 3.16 sec) Nb.inp -3788.706944734593 OK ( 0.68 sec) Nd.inp -9285.360557295495 OK ( 2.26 sec) Ne.inp -128.741292431383 OK ( 2.47 sec) Ni.inp -1507.584369129006 OK ( 1.99 sec) N.inp -54.324392743876 OK ( 0.33 sec) No.inp -32781.062987846934 OK ( 0.71 sec) Np.inp -26324.227023421790 OK ( 0.71 sec) O.inp -74.916452218172 OK ( 0.40 sec) Os.inp -16293.593739778893 OK ( 1.21 sec) Pa.inp -25009.637645804196 OK ( 1.24 sec) Pb.inp -19523.620036653589 OK ( 2.74 sec) Pd.inp -4937.941493761915 OK ( 2.89 sec) P.inp -341.025422074613 OK ( 3.90 sec) Pm.inp -9651.249736044892 OK ( 1.76 sec) Po.inp -20670.502303047488 OK ( 1.59 sec) Pr.inp -8895.969300207915 OK ( 0.47 sec) Pt.inp -16995.855824396440 OK ( 0.42 sec) Pu.inp -27028.459891878854 OK ( 2.98 sec) Ra.inp -14723.104398983742 OK ( 0.26 sec) Rb.inp -2936.319637163682 OK ( 1.05 sec) Re.inp -15779.783125021511 OK ( 0.69 sec) Rh.inp -4682.991529519682 OK ( 0.43 sec) Rn.inp -21819.776384259407 OK ( 2.08 sec) Ru.inp -4438.882360361491 OK ( 1.50 sec) Sb.inp -6310.230407621423 OK ( 1.17 sec) Sc.inp -758.665287388328 OK ( 1.04 sec) Se.inp -2401.120959563851 OK ( 2.12 sec) Si.inp -289.360567005378 OK ( 1.43 sec) S.inp -398.093297681922 OK ( 1.44 sec) Sm.inp -10038.122558654803 OK ( 2.77 sec) Sn.inp -6019.814831869660 OK ( 1.43 sec) Sr.inp -3129.388218546490 OK ( 1.15 sec) Ta.inp -14795.474901677406 OK ( 1.87 sec) Tb.inp -11229.649115708382 OK ( 1.00 sec) Tc.inp -4206.714144398889 OK ( 0.69 sec) Te.inp -6614.277191170431 OK ( 1.96 sec) Th.inp -24362.665311389974 OK ( 2.50 sec) Ti.inp -849.069869775765 OK ( 1.78 sec) Tl.inp -18964.980392422684 OK ( 0.81 sec) Tm.inp -12943.673231341236 OK ( 2.56 sec) U.inp -25598.130377186026 OK ( 2.70 sec) V.inp -941.660675122607 OK ( 0.38 sec) W.inp -15283.018032218453 OK ( 1.68 sec) Xe.inp -5307.534782330820 OK ( 0.70 sec) Yb.inp -13395.794054369175 OK ( 0.71 sec) Y.inp -3333.557345854186 OK ( 0.63 sec) Zn.inp -1699.535304184785 OK ( 0.23 sec) Zr.inp -3536.662607697579 OK ( 1.30 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/ATOM/regtest-1 (85 of 261) done in 195.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-ot-1 (100 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966916433 OK ( 2.46 sec) H2_pao_exp.inp -1.160920889695207 OK ( 30.35 sec) H2_pao_fock.inp -1.160920879048154 OK ( 26.74 sec) H2_pao_rotinv.inp -1.160920882475967 OK ( 8.29 sec) H2_pao_gth.inp -1.160920853946745 OK ( 16.89 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 12.30 sec) H2_pao_exp_checkgrad.inp - OK ( 4.25 sec) H2_pao_fock_checkgrad.inp - OK ( 7.84 sec) H2_pao_rotinv_checkgrad.inp - OK ( 5.08 sec) H2_pao_gth_checkgrad.inp - OK ( 14.93 sec) H2_pao_fock_checkforces.inp - OK ( 9.49 sec) H2_pao_rotinv_checkforces.inp - OK ( 9.50 sec) H2O_hybrid_ML.inp -17.187378917510635 OK ( 4.02 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-pao-1 (88 of 261) done in 161.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QMMM/QS/regtest-cdft (101 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557671325672 OK ( 21.62 sec) RI_MP2_H2O_MME.inp -17.054236987683780 OK ( 5.43 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399834589 OK ( 24.95 sec) RI_MP2_CH3.inp -7.284101370683140 OK ( 11.93 sec) opt_basis_O_ext_init.inp -0.09704622638826 OK ( 22.51 sec) opt_basis_O_auto_gen.inp -0.09700205519340 OK ( 30.58 sec) opt_basis_O_num_func.inp -0.09706589486811 OK ( 21.79 sec) RI_MP2_CH3_auto.inp -7.283986189880403 OK ( 11.65 sec) RI_MP2_H2O_svd.inp -17.049450983957197 OK ( 8.76 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/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-2020-05-22_19-04-16/tests/SE/regtest-2-2 (102 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-nonortho graphite.inp -0.195249325171E+02 OK ( 3.03 sec) graphite2.inp -0.197272966908E+02 OK ( 3.42 sec) graphite3.inp -0.195249325171E+02 OK ( 3.01 sec) graphite-stm.inp - OK ( 31.92 sec) graphite-lumo.inp -15.517030 OK ( 6.87 sec) graph_b111.inp 2.15956188E+01 OK ( 47.34 sec) graph_b111_gapw.inp 1.70660770E+01 OK ( 64.55 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-nonortho (91 of 261) done in 166.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-gapw-1 (103 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420359 OK ( 0.46 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482423017 OK ( 0.42 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549252 OK ( 0.63 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310725 OK ( 0.65 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672387 OK ( 0.72 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547741795 OK ( 0.79 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333186 OK ( 0.96 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839851 OK ( 1.02 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699593 OK ( 1.07 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934948 OK ( 1.00 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535751 OK ( 0.69 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410289 OK ( 0.68 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843827 OK ( 0.71 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997920 OK ( 0.75 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055763 OK ( 0.98 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735538 OK ( 0.98 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106034 OK ( 1.10 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522517 OK ( 1.01 sec) UO2-switch2binary_restart-1.inp -77.426302152735047 OK ( 0.89 sec) UO2-switch2binary_restart-2.inp -77.379440574247951 OK ( 0.97 sec) UO2-switch2binary_restart-3.inp -77.372160495540044 OK ( 0.98 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184137358807 OK ( 1.03 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600962788110 OK ( 0.99 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969918737873 OK ( 1.55 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440298183958078 OK ( 1.64 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246616984 OK ( 3.26 sec) UO2-2x2x2-genpot_units.inp -77.461096432231173 OK ( 1.05 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232766 OK ( 0.68 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309457 OK ( 1.32 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722075 OK ( 0.96 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950220023 OK ( 1.46 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455303 OK ( 0.64 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101319 OK ( 1.59 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618425 OK ( 0.85 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020459894 OK ( 1.80 sec) UO2-2x2x2-cascade-1.inp -77.223324647985123 OK ( 4.60 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455303 OK ( 0.64 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043114780 OK ( 0.99 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089610 OK ( 0.70 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549252 OK ( 0.71 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266336 OK ( 0.92 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972881 OK ( 0.67 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232766 OK ( 0.70 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377254 OK ( 0.94 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543729 OK ( 0.74 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549252 OK ( 0.72 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915493 OK ( 0.95 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499302 OK ( 0.71 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070552 OK ( 1.05 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774068065 OK ( 0.52 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070623 OK ( 0.48 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827853597 OK ( 3.27 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827851608 OK ( 0.56 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827854876 OK ( 0.70 sec) UO2-4x4x4-fixd.inp -619.588154772235043 OK ( 1.72 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 3.09 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 3.12 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 3.81 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 2.14 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/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-2020-05-22_19-04-16/tests/QS/regtest-ps-implicit-1-1 (104 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-kp-1 c_1.inp -45.10384660417716 OK ( 54.57 sec) c_2.inp -45.68042106170506 OK ( 79.18 sec) c_3.inp -45.66762356227676 OK ( 62.98 sec) c_4.inp -45.66762356227676 OK ( 61.95 sec) c_5.inp -46.02680478900019 OK ( 36.46 sec) c_6.inp -45.65758013574258 OK ( 37.47 sec) c_gapw.inp -302.06260709151786 OK ( 51.04 sec) c_gapwxc.inp -45.66746891705023 OK ( 58.87 sec) cn_1.inp -49.27303752715131 OK ( 93.58 sec) c_dos.inp -45.65699752126635 OK ( 245.92 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-kp-1 (56 of 261) done in 789.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-pao-4 (105 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 1.25 sec) mol.inp -0.713831957463E+02 OK ( 39.43 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.47 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.50 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.09 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.13 sec) water_3_fdbg.inp -348.94150458005095 OK ( 3.16 sec) water_3_fdbg_inv.inp -352.12828908277049 OK ( 3.29 sec) water_3_full.inp -12.8190719912 OK ( 1.82 sec) water_3_full_num.inp -12.8190719693 OK ( 1.82 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 8.24 sec) water_3_walls.inp -0.127764135533E+02 OK ( 8.24 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 8.34 sec) zwitt.inp -0.336338875788E+02 OK ( 8.70 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 14.94 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 13.91 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 13.50 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 18.21 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QMMM/SE/regtest (93 of 261) done in 158.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-kind (106 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 168.63 sec) Ar_2.inp -1055.79170847233763 OK ( 14.15 sec) Ar_3.inp -1055.30526447110969 OK ( 13.56 sec) Al_1_4.inp -8.27931596226248 OK ( 144.00 sec) H_sym.inp - OK ( 4.53 sec) cc1.inp -45.64761389790396 OK ( 215.08 sec) cc2.inp -46.03625569798442 OK ( 216.09 sec) C_bs.inp -11.26359819446578 OK ( 8.57 sec) C_band1.inp -45.08915810850320 OK ( 58.96 sec) C_band2.inp -45.08915810850320 OK ( 56.56 sec) C_band3.inp -45.08903830920684 OK ( 59.88 sec) ccn1.inp 12.8455 OK ( 52.05 sec) ccn2.inp 12.8456 OK ( 89.24 sec) ccn3.inp 3.7586 OK ( 19.31 sec) ccn4.inp 3.7586 OK ( 34.38 sec) cc2_lri.inp -55.63725191024028 OK ( 91.44 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-kp-2 (34 of 261) done in 1258.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-polar (107 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845207359914 OK ( 50.66 sec) almo-md-full-x-then-scf.inp -136.986095054991779 OK ( 74.84 sec) almo-md-no-aspc.inp -136.473484272129753 OK ( 24.79 sec) xalmo-scf-md.inp -136.705599283542256 OK ( 51.16 sec) almo-md.inp -136.622582484212444 OK ( 29.05 sec) almo-md-wannier.inp -136.473478973446731 OK ( 19.86 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-almo-md (87 of 261) done in 255.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/Fist/regtest-5 (108 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 4.00 sec) CH4-PBE0_TC.inp -7.94392207394977 OK ( 13.78 sec) CH3-PBE0_TC.inp -7.34351803811805 OK ( 15.93 sec) CH3-PBE0_TC_LRC.inp -7.35848767039026 OK ( 22.62 sec) CH4-PBE0_TC_LRC.inp -7.96099821193429 OK ( 17.59 sec) farming-1.inp - OK ( 30.14 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853472 OK ( 2.81 sec) Ne-periodic-shortrange.inp -772.98184640121008 OK ( 25.65 sec) wB97X-V.inp -1.11098988553847 OK ( 8.50 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-hybrid-4 (97 of 261) done in 148.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-nmr-1 (109 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 5.45 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 3.28 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 6.13 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 5.34 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 5.01 sec) no-gapw-1.inp 0.243661E+04 OK ( 11.77 sec) no-gapw-2.inp 0.134947E+05 OK ( 5.29 sec) no-gapw-3.inp 0.135135E+05 OK ( 6.96 sec) no-gapw-4.inp 0.380130E+03 OK ( 10.93 sec) no-gapw-5.inp 0.163574E+05 OK ( 4.20 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 5.35 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 5.77 sec) no-gapw-1-distributed.inp 0.243668E+04 OK ( 12.00 sec) no-gapw-1-replicated.inp 0.243668E+04 OK ( 11.97 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 5.25 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 4.83 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 3.45 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 2.49 sec) no-gapw-gpw-1.inp 0.162123E+04 OK ( 3.17 sec) h2-gapw-1.inp 0.236339E+02 OK ( 1.21 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 9.22 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 9.44 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-nmr-6 (99 of 261) done in 153.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-ot-2 (110 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681314E+03 OK ( 15.01 sec) O2-UKS-NMR-2.inp 0.681796E+03 OK ( 16.67 sec) O2-UKS-NMR-3.inp 0.681173E+03 OK ( 14.77 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 6.96 sec) O2-UKS-NMR-5.inp 0.681796E+03 OK ( 16.23 sec) O2-UKS-NMR-6.inp 0.681796E+03 OK ( 15.99 sec) O2-UKS-NMR-7.inp 0.681056E+03 OK ( 15.64 sec) O2-UKS-NMR-8.inp 0.681796E+03 OK ( 16.51 sec) O2-UKS-NMR-9.inp 0.681173E+03 OK ( 14.92 sec) O2-UKS-NMR-10.inp 0.681056E+03 OK ( 16.70 sec) O2-UKS-NMR-11.inp 0.681796E+03 OK ( 16.74 sec) O2-UKS-NMR-12.inp 0.680229E+03 OK ( 16.14 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-nmr-uks-1 (95 of 261) done in 191.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-almo-1 (111 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-gapw-4 CO.inp -111.98853660284689 OK ( 3.07 sec) CO_xastpxfh.inp -92.34078808085739 OK ( 8.81 sec) CO_xastpxfh_locall.inp -92.76703520816153 OK ( 10.97 sec) CO_xastpxfh_150Ry.inp -92.84739365620315 OK ( 12.40 sec) CO_xastpxfh_pdos.inp -92.34078808085739 OK ( 10.24 sec) H2O_gpw.inp -17.10774257570835 OK ( 9.84 sec) Ne-BP.inp -128.04346037104048 OK ( 12.88 sec) H2O_gpw_full_gapw.inp -17.10774257570835 OK ( 9.54 sec) H2O_Onopaw.inp -17.10774257570835 OK ( 9.39 sec) H2O_allnopaw.inp -16.14000416644603 OK ( 89.44 sec) H2O_Hnopaw_pp.inp -14.67461500143084 OK ( 1.69 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 3.07 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 3.29 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 3.24 sec) H2O_Onopaw_gop.inp -17.10699808931154 OK ( 7.69 sec) Fe.inp -1169.32261586004211 OK ( 2.26 sec) H2O_constant_extpot_GAPW.inp -17.15693243216036 OK ( 9.19 sec) H2O_uniform_efield_GAPW.inp -17.15696477358600 OK ( 11.43 sec) O2_xas_beta_spin.inp -20.79715367779695 OK ( 19.35 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-gapw-4 (92 of 261) done in 251.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/Fist/regtest-1-4 (112 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504501113 OK ( 7.15 sec) H2O-trunc-auto.inp -75.99943504501113 OK ( 7.24 sec) H2O-coul-0.inp -76.02314790926965 OK ( 5.56 sec) H2O-trunc-auto-md.inp -0.752385976533E+02 OK ( 9.44 sec) CH3-trunc-auto.inp -39.13005530524272 OK ( 9.11 sec) CH3-trunc-1.inp -39.36116309745113 OK ( 14.09 sec) CH3-trunc-auto-md.inp -0.387264301929E+02 OK ( 22.39 sec) CH3-coul-0.inp -39.39910229689033 OK ( 12.27 sec) h2o-respa.inp -76.02310918725253 OK ( 62.23 sec) h2o-respa_restart.inp -76.02267217093625 OK ( 40.92 sec) H2O-id-auto.inp -88.00800458675090 OK ( 5.01 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-hfx-periodic (96 of 261) done in 204.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/SE/regtest-3-4 (113 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488258496 OK ( 6.07 sec) ZrF2-PM6.inp -986.05934590960612 OK ( 2.04 sec) Hg_cat.inp -17.60873200000000 OK ( 0.36 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.08 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.09 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.08 sec) Fe2.inp -841.18110698087833 OK ( 0.50 sec) FeC.inp -545.05816363206441 OK ( 0.54 sec) FeH_1cat.inp -427.83088810217504 OK ( 0.68 sec) FeH_7cat.inp -144.32569270051394 OK ( 0.51 sec) FeH_8cat.inp -46.77363824958216 OK ( 0.65 sec) FeH_9cat.inp 11798.83943644446481 OK ( 0.05 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968342579 OK ( 6.01 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488258496 OK ( 6.20 sec) CH3Cl2.inp -675.24590158166950 OK ( 2.74 sec) c2h5cl.inp -567.95662868872762 OK ( 28.76 sec) sio2.inp -655.26147156431898 OK ( 9.30 sec) stp1.inp -1789.84713338782421 OK ( 0.44 sec) stp2.inp -1866.80999960500321 OK ( 0.58 sec) stp3.inp -1830.57737362865873 OK ( 0.57 sec) stp4.inp -1855.59205973407825 OK ( 0.49 sec) stp6.inp -1789.84713338782421 OK ( 0.46 sec) scan_zn_1w_cp2k.inp -282.31129947389292 OK ( 5.09 sec) zn_1w_debug.inp -329.29454943643032 OK ( 24.98 sec) H2O-32.inp -10178.11028409540631 OK ( 9.94 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983714 OK ( 0.68 sec) 2h2o_disp1.inp -649.05174548613343 OK ( 0.27 sec) 2h2o_disp2.inp -649.05174548613343 OK ( 0.30 sec) 2h2o_disp3.inp -649.14047694570991 OK ( 0.72 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/SE/regtest-2-2 (102 of 261) done in 127.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-mp2-3 (114 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005872 OK ( 16.57 sec) H2_dist_0.9_pao.inp -1.153696829899647 OK ( 18.35 sec) H2_dist_1.2_pao.inp -1.105593015895884 OK ( 15.53 sec) H2_dist_0.9_GP.inp -1.153605590905780 OK ( 1.51 sec) H2_dist_0.9_NN.inp -1.153602373737082 OK ( 4.59 sec) H2_dist_0.9_LAZY.inp -1.153510619361457 OK ( 1.68 sec) H2_GP_pot_checkforces.inp - OK ( 12.13 sec) H2_GP_overlap_checkforces.inp - OK ( 10.83 sec) H2_GP_r12_checkforces.inp - OK ( 12.21 sec) H2_LAZY_checkforces.inp - OK ( 11.76 sec) H2_NN_r12_checkforces.inp - OK ( 13.68 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-pao-4 (105 of 261) done in 126.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-sccs-2 (115 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QMMM/QS/regtest-cdft HeH-water-noconstraint.inp -2.95332848942799 OK ( 6.81 sec) HeH-water-cdft-state-1.inp - OK ( 31.50 sec) HeH-water-cdft-state-2.inp - OK ( 22.22 sec) HeH-water-mixed-cdft-1.inp 0.318940758389 OK ( 8.86 sec) HeH-water-mixed-cdft-2.inp 0.318940758388 OK ( 12.33 sec) HeH-water-mixed-cdft-3.inp -2.564762047983451 OK ( 22.34 sec) HeH-water-mixed-cdft-4.inp -2.564762048215900 OK ( 34.12 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/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-2020-05-22_19-04-16/tests/QS/regtest-dm-ls-scf-3 (116 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725466022 OK ( 17.78 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726265903 OK ( 20.22 sec) Ar_mixed_cuboidal.inp -21.07447022552327 OK ( 38.61 sec) Ar_mixed_cylindrical.inp -21.07447169544875 OK ( 37.68 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467316 OK ( 4.64 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467315 OK ( 4.98 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550814 OK ( 11.52 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-ps-implicit-1-1 (104 of 261) done in 141.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-hole-funct (117 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-ot-1 H2O.inp -17.13993294347306 OK ( 4.90 sec) H2O-print.inp -17.13993294347306 OK ( 10.00 sec) H2O-OT-1.inp -17.13993288711864 OK ( 5.40 sec) H2O-OT-2.inp -17.13993271169239 OK ( 4.66 sec) H2O-OT-3.inp -17.14010565296118 OK ( 14.13 sec) H2O-OT-4.inp -17.13983663796177 OK ( 2.72 sec) H2O-OT-5.inp -17.14028120016577 OK ( 1.18 sec) H2O-OT-6.inp -17.14023441038941 OK ( 7.71 sec) H2-1.inp -0.81434928939889 OK ( 9.20 sec) H2-2.inp -0.80551808334122 OK ( 7.62 sec) H2-3.inp -0.81893458480540 OK ( 9.31 sec) Ar-14.inp -20.95260103651541 OK ( 0.84 sec) Ar-15.inp -20.94915328744440 OK ( 1.26 sec) Ar-16.inp -20.95260103651541 OK ( 0.80 sec) Ar-17.inp -20.94915310647808 OK ( 0.87 sec) Ar-18.inp -20.95260103651541 OK ( 0.78 sec) Ar-19.inp -20.94915329488925 OK ( 1.05 sec) Ar-20.inp -20.95260103651541 OK ( 0.78 sec) Ar-21.inp -20.94915329581157 OK ( 0.95 sec) H2O-7.inp -16.61131960956055 OK ( 1.20 sec) H2O-8.inp -16.81098263922691 OK ( 4.42 sec) H2O-9.inp -16.81101028393630 OK ( 2.75 sec) H2O-10.inp -16.81101154661028 OK ( 2.94 sec) H2O-OT-ASPC-1.inp -17.13993294752105 OK ( 8.29 sec) H2O-OT-ASPC-2.inp -17.13994191008365 OK ( 7.61 sec) H2O-OT-ASPC-3.inp -17.13994199189049 OK ( 11.54 sec) H2O-OT-ASPC-4.inp -17.13994198373829 OK ( 10.54 sec) H2O-OT-ASPC-5.inp -17.13993068768174 OK ( 4.53 sec) H2O-OT-ASPC-6.inp -17.13941008477994 OK ( 5.03 sec) H2O-bs_input.inp -17.13993294347306 OK ( 4.73 sec) H2O-broyden-1.inp -17.16150836032287 OK ( 8.14 sec) H2O-broyden-2.inp -17.16049547937292 OK ( 8.21 sec) H2O-inverse_up.inp -17.14017488222629 OK ( 7.57 sec) H2O-magnetic.inp 0.00000000 OK ( 2.92 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-ot-1 (100 of 261) done in 196.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/MC/regtest (118 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-polar h2o_LRraman.inp 0.00613 OK ( 1.62 sec) h2o_LRraman_loc.inp 0.00915 OK ( 28.82 sec) h2o_LRraman_noort.inp 0.02330 OK ( 7.11 sec) H2O_md_polar.inp 0.63532 OK ( 73.08 sec) xTB_LRraman.inp 0.00624 OK ( 0.44 sec) xTB_LRraman_loc.inp 0.00868 OK ( 0.42 sec) h2o_LRraman_LRI.inp 0.00426 OK ( 3.73 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-polar (107 of 261) done in 120.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/SE/regtest-3-2 (119 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049702958 OK ( 28.28 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/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-2020-05-22_19-04-16/tests/QS/regtest-bs (120 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414046 OK ( 3.21 sec) H2O-gapw-all.inp -75.88129901177524 OK ( 4.03 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 1.35 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 1.45 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 1.33 sec) H2O-gapwxc-gth.inp -17.16421780562356 OK ( 9.24 sec) H2S-gapw.inp -11.26886317831774 OK ( 2.70 sec) HF_gapw_all_LB.inp -98.78814781392289 OK ( 3.54 sec) OF_gapw_all_lsd_LB.inp -174.10093734869133 OK ( 6.02 sec) H-gapw-all.inp -0.49303180665610 OK ( 1.35 sec) He2-all.inp -5.00398521082517 OK ( 2.23 sec) He2-all-md.inp -5.02915069982161 OK ( 16.45 sec) H2O-gapw-gth-pvh.inp -17.16034506414046 OK ( 3.10 sec) H2O-gapw-all_noortho.inp -75.88145710711733 OK ( 4.49 sec) H2O-gapw-all_localize_noortho.inp 7.0317611594 OK ( 1.39 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 1.48 sec) Be_GAPW.inp -14.78558413889259 OK ( 1.37 sec) Na_atom.inp -154.80563563672345 OK ( 16.53 sec) h2o_dist.inp -17.10541211310301 OK ( 5.00 sec) H2S-gapw-gop.inp -11.25667348799492 OK ( 6.93 sec) H2S-gapw-ot.inp -11.03318649928660 OK ( 2.60 sec) H2S-gapw-gop-ot.inp -11.25777225805327 OK ( 7.45 sec) xrd.inp - OK ( 3.43 sec) HF_gapw_TPSS.inp -100.48458714819047 OK ( 119.65 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-gapw (98 of 261) done in 243.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-dft-filtermat (121 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200276409 OK ( 15.70 sec) CH3_GPW.inp -7.299545357477854 OK ( 28.63 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-mp2-3 (114 of 261) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-nmr-4 (122 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 29.04 sec) JAC_us.inp -0.123302841454E+03 OK ( 28.76 sec) JAC_gen.inp -0.125331681881E+03 OK ( 29.32 sec) arginine.inp 0.109450724370E+00 OK ( 0.58 sec) arginine0.inp 0.115267385339E+00 OK ( 0.52 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.57 sec) water_reord.inp 0.183700943310E-02 OK ( 2.31 sec) phenobenz.inp 0.218738848255E+00 OK ( 0.76 sec) liquid.inp -0.857747949868E+02 OK ( 2.81 sec) wat125.inp -0.201482786158E+01 OK ( 0.99 sec) wat125_Tanneal.inp 125.767 OK ( 0.96 sec) wat125_Tanneal_restart.inp 443.013 OK ( 0.93 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 1.28 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.20 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.20 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 1.03 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 1.84 sec) acn-2.inp - OK ( 1.12 sec) H2OFe-5_75-2.inp - OK ( 0.96 sec) I3.inp 0.130398739829E+02 OK ( 0.33 sec) water_tip4p.inp -0.111390529409E-01 OK ( 2.17 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/Fist/regtest-5 (108 of 261) done in 120.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-gpw-7 (123 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-kind ch2o_1.inp -22.56644338703076 OK ( 2.47 sec) ch2o_2.inp -22.56644338703076 OK ( 2.42 sec) ch2o_3.inp -59.93603129436709 OK ( 2.52 sec) ch2o_4.inp -59.93603129436709 OK ( 2.14 sec) ch2o_5.inp -22.56644338703076 OK ( 2.09 sec) ch2o_6.inp -59.93603129436709 OK ( 2.37 sec) ch2o_7.inp -22.56644338703076 OK ( 2.36 sec) ch2o_8.inp -22.56644338703076 OK ( 1.99 sec) ch2o_9.inp -22.56644338703076 OK ( 2.23 sec) H2_upf.inp -1.13501864369008 OK ( 24.19 sec) H2O_upf.inp -17.11483905600898 OK ( 46.55 sec) CH2O_upf.inp -22.74203929484010 OK ( 62.14 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-kind (106 of 261) done in 162.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/Fist/regtest-pol (124 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 6.87 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 6.13 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 7.66 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 6.43 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 6.63 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 7.48 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 7.34 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 7.25 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 7.87 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 7.00 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 7.27 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 7.55 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 7.31 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 7.29 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 27.01 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-nmr-1 (109 of 261) done in 137.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/Fist/regtest-6 (125 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-ot-2 N3-1.inp -29.59821176167799 OK ( 1.12 sec) N3-2.inp -29.65932125326065 OK ( 5.24 sec) N3-3.inp -29.49104040641786 OK ( 6.11 sec) N3-4.inp -29.21393266858462 OK ( 6.13 sec) N3-5.inp -29.50636857432305 OK ( 10.44 sec) N3-6.inp -29.47155900748997 OK ( 6.06 sec) N3-7.inp -29.34245996480345 OK ( 6.51 sec) N3-8.inp -27.49588880552197 OK ( 4.68 sec) N3-9.inp -29.51855391582903 OK ( 4.18 sec) N3-10.inp -29.76885496566665 OK ( 3.04 sec) H2O-sic-ad-1.inp -16.09479367271415 OK ( 1.90 sec) H2O-sic-ad-2.inp -16.19211475613391 OK ( 2.19 sec) H-1.inp -0.48747822927140 OK ( 1.02 sec) H-2.inp -0.48747588716604 OK ( 1.05 sec) H2O-1.inp -15.42239209735920 OK ( 0.77 sec) H2O.inp -17.16150637179385 OK ( 4.00 sec) H2O-dist-1.inp -34.28553811389267 OK ( 2.41 sec) H2O-dist-2.inp -34.28553811389267 OK ( 2.29 sec) H2O-dist-3.inp -34.28553811389267 OK ( 2.34 sec) H2O-dist-4.inp -34.28553811389267 OK ( 2.39 sec) H2O-dist-8.inp -33.47012389900992 OK ( 0.64 sec) H2_trip.inp -0.71619563505473 OK ( 1.74 sec) C-sic-1.inp -5.25260234791278 OK ( 3.83 sec) C-sic-2.inp -5.28420620593517 OK ( 2.56 sec) C_ot.inp -5.33746454516258 OK ( 1.49 sec) C_fermi.inp -5.34109284627951 OK ( 1.18 sec) Al_fermi.inp -8.17296838739042 OK ( 10.57 sec) H2O-plan-2.inp - OK ( 4.05 sec) H2O-plan-3.inp - OK ( 4.94 sec) H2O-broy.inp -15.92280592863547 OK ( 1.69 sec) H2O-dist-17.inp -33.47012389900992 OK ( 0.67 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-ot-2 (110 of 261) done in 127.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649565621 OK ( 16.70 sec) almo-no-deloc.inp -137.557304847843540 OK ( 15.46 sec) s-almo-no-deloc.inp -376.100811039361133 OK ( 20.35 sec) s-almo-no-deloc-odd-ne.inp -115.255611360343607 OK ( 23.45 sec) FH-chain.inp -98.108319996509024 OK ( 12.44 sec) ion-pair.inp -115.006279639494480 OK ( 127.30 sec) LiF.inp -127.539319485632916 OK ( 60.01 sec) zero-electron-frag.inp -98.728605260076534 OK ( 21.29 sec) matrix-iterate.inp -127.379124535162973 OK ( 76.07 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-almo-2 (90 of 261) done in 379.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-ps-implicit-1-2 (126 of 261) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/SE/regtest-2-1 (127 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 2.83 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818486 OK ( 13.45 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106016 OK ( 5.85 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 3.50 sec) multipole_dipole.dbg_f_real.inp -0.386351982869722 OK ( 2.03 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345726 OK ( 5.83 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 5.35 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 15.36 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621473 OK ( 9.23 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 1.21 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.61 sec) multipole_ch_dip.dbg_st.inp 0.0000000140 OK ( 4.48 sec) multipole_ch_dip_qu.dbg_st.inp 0.0000000363 OK ( 3.66 sec) multipole_ch_qu.dbg_st.inp 0.0000000514 OK ( 3.25 sec) multipole_charge.dbg_st.inp 0.0000000017 OK ( 0.54 sec) multipole_dip_qu.dbg_st.inp 0.0000000326 OK ( 3.40 sec) multipole_dipole.dbg_st.inp 0.0000000107 OK ( 4.03 sec) multipole_quadrupole.dbg_st.inp 0.0000000579 OK ( 6.22 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 2.19 sec) water_charge_array.inp -0.396436748361E-03 OK ( 2.13 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 1.55 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 1.60 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 2.77 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 2.79 sec) argon_atprop.inp -0.211229963864E+00 OK ( 3.73 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 3.77 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 11.04 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 1.92 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/Fist/regtest-1-4 (112 of 261) done in 142.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-dft-vdw-corr-2 (128 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931274 OK ( 11.89 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832583 OK ( 12.35 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710762994 OK ( 2.94 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850057247 OK ( 2.78 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290241284 OK ( 1.10 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605730245 OK ( 4.83 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854822981 OK ( 2.12 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835218 OK ( 11.34 sec) CH_GV09_1.0.inp -4.43307760726348 OK ( 19.24 sec) H2O_GV09_1.0.inp -13.36025091212547 OK ( 22.97 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-hole-funct (117 of 261) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-sparsity (129 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668859435 OK ( 13.76 sec) Al2O3.inp -202.455703790501730 OK ( 9.38 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 8.68 sec) Co_complex.inp -134.129933981832437 OK ( 3.44 sec) N3_rp_md.inp -270.165560049582723 OK ( 26.73 sec) N3_dp_md.inp -270.165693708854405 OK ( 27.90 sec) N3_rp_dp_md.inp -270.165612978418324 OK ( 27.70 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/SE/regtest-3-4 (113 of 261) done in 123.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-admm-2 (130 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-almo-1 almo-x.inp -137.653122943848416 OK ( 13.35 sec) almo-guess.inp -137.653042892987685 OK ( 31.59 sec) almo-scf.inp -137.652214083395762 OK ( 36.09 sec) almo-d.inp -85.963944793012502 OK ( 40.70 sec) almo-fullx.inp -137.653899517158038 OK ( 16.61 sec) almo-fullx-then-scf.inp -137.653043387277364 OK ( 26.84 sec) almo-then-wannier.inp -137.653091045563656 OK ( 17.65 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-almo-1 (111 of 261) done in 188.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-double-hybrid-2 (131 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-gapw-1 CO.inp -110.24233125201640 OK ( 1.47 sec) CO_xastphh.inp -100.25171072116859 OK ( 3.52 sec) CO_xastphh_r.inp -90.51322995242391 OK ( 6.06 sec) CO_xastpfh.inp -79.09997117400259 OK ( 8.09 sec) CH3SH_xastpfh_overlap.inp -430.51912534155207 OK ( 78.49 sec) CH3SH_xastpfh_list.inp -430.51907934798299 OK ( 21.90 sec) c8_pmix_gapw_all.inp -302.63376739633424 OK ( 23.88 sec) c8_pmix_gapw_all_xashh.inp -297.77088288756033 OK ( 18.09 sec) c8_broy_gapw_all.inp -303.76231051465749 OK ( 5.30 sec) c8_broy_gapw_all_xashh.inp -296.95066303776537 OK ( 45.31 sec) CO_xastpfh_gsot.inp -79.09997113686575 OK ( 11.24 sec) CO_xastpflex.inp -104.77564814878905 OK ( 40.05 sec) CO_xastpflex_c0.3l0.7.inp -96.35061396450423 OK ( 5.62 sec) CO_xastpflex_c0.3.inp -96.24333752598658 OK ( 5.73 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-gapw-1 (103 of 261) done in 284.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/SE/regtest (132 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 2.12 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 6.59 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 5.89 sec) o2-gapw-uks-1.inp 0.754484E+03 OK ( 15.50 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 1.86 sec) c2h2_list-1.inp 0.287924E+03 OK ( 8.49 sec) no_list-1.inp 0.111932E+04 OK ( 12.07 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 10.63 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 14.81 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 6.84 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 4.15 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 5.77 sec) o2-gapw-uks-restart-1.inp 0.754484E+03 OK ( 15.80 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-nmr-4 (122 of 261) done in 120.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-dm-ls-scf-1 (133 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.03 sec) O2.inp -23.350344185743417 OK ( 5.59 sec) H2O-3.inp -23.374149178307533 OK ( 18.62 sec) N3-rp_colvar.inp -270.215634431176227 OK ( 24.34 sec) Periclase.inp -44.998481897026068 OK ( 7.82 sec) Periclase_2.inp -42.823082226916540 OK ( 15.23 sec) H2O-MNDO-KDSOd.inp -351.37908064005416 OK ( 6.43 sec) LM-KSDO.inp -5270.28169316256208 OK ( 11.64 sec) LM-KSDO-D.inp -5270.37710158088612 OK ( 17.83 sec) SiO2.inp -2190.75485634092320 OK ( 17.64 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/SE/regtest-3-2 (119 of 261) done in 133.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-admm-dm (134 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 1.10 sec) H2O-32-dftb-ls-8.inp -65.156509052448342 OK ( 1.13 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112380 OK ( 0.79 sec) H2_curvy-1.inp -27.808687287777069 OK ( 8.72 sec) H2_curvy-2.inp -27.808687287777069 OK ( 26.37 sec) H2_curvy-3.inp -27.808687287777069 OK ( 9.17 sec) H2O-chebyshev-01.inp -32.574187281046818 OK ( 3.06 sec) H2O-ewindow-01.inp -17.178459065026125 OK ( 16.30 sec) H2O-dft-ecube.inp -51.496123149381461 OK ( 12.96 sec) H2O-dipole.inp 0.48621123 OK ( 9.14 sec) H2O-restart-write.inp -51.496123149381461 OK ( 9.66 sec) H2O-restart-read.inp -51.496123418414186 OK ( 4.18 sec) H2O-restart-read-curvy.inp -51.496124073690879 OK ( 6.14 sec) H2O-curvy-prop.inp -17.163926787927821 OK ( 10.67 sec) H2O-dftb-tc2-1.inp -65.156509348969877 OK ( 0.96 sec) H2O-dftb-tc2-2.inp -65.156509348964875 OK ( 1.01 sec) ch4_DIIS-TRS4.inp -7.995026750654201 OK ( 3.57 sec) cho_DIIS-TRS4.inp -22.137028020221511 OK ( 4.37 sec) C_TRS4.inp -5.308421898762938 OK ( 17.64 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-dm-ls-scf-3 (116 of 261) done in 160.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-md-extrap (135 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985508739 OK ( 14.27 sec) H2O_DSD-BLYP.inp -76.311305833143166 OK ( 13.73 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-double-hybrid-2 (131 of 261) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-double-hybrid-3 (136 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 11.79 sec) MC_QS_restart.inp -51.34909000 OK ( 14.95 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 4.08 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 3.73 sec) GEMC_swap_box1.inp 0.55872200 OK ( 6.46 sec) canonical.inp 0.55333815 OK ( 0.32 sec) canonical_bias.inp 0.38566238 OK ( 0.96 sec) virial.inp -.723498E+03 OK ( 1.54 sec) hmc.inp -2.49775342 OK ( 28.39 sec) MC_QS_cluster.inp -123.50714373283499 OK ( 81.90 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/MC/regtest (118 of 261) done in 161.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-ps-implicit-2-3 (137 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 2.33 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 2.33 sec) JAC_distr.inp -0.123353543684E+03 OK ( 29.97 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.70 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.24 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 4.60 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.95 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 5.90 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 1.75 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.44 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.24 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 1.42 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 1.46 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 1.29 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 2.37 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 2.34 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 2.37 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 2.25 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 2.15 sec) cubane_15.inp 0.1143720633 OK ( 1.18 sec) cubane_0.inp 0.1143720633 OK ( 1.16 sec) cf_genpot_debug.inp - OK ( 0.48 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 3.72 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 2.23 sec) argon_ext.inp 0.184419373617E-01 OK ( 1.08 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.18 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.17 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.17 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.91 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.87 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.82 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.91 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.84 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/Fist/regtest-6 (125 of 261) done in 102.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-gpw-2-2 (138 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833904904 OK ( 30.00 sec) cu2cl6_m3_std.inp -169.43148332665129 OK ( 30.45 sec) cu2cl6_m1_clp6cud9.inp -183.98920658851912 OK ( 29.89 sec) cu2cl6_m3_clp6cud9.inp -183.76051965973090 OK ( 30.05 sec) o2.inp -31.67129696553392 OK ( 26.58 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-bs (120 of 261) done in 152.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-epr-1 (139 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587666 OK ( 2.62 sec) Ar-ref-2.inp -42.09263109461518 OK ( 3.85 sec) Ar-ref-3.inp -42.11488990470017 OK ( 16.46 sec) Ar-ref-4.inp -42.28547136845754 OK ( 20.35 sec) Ar-ref-5.inp -42.11488990470019 OK ( 7.79 sec) Ar-ref-6.inp -42.28547136845753 OK ( 8.02 sec) Ar-ref-7.inp -42.28547136845753 OK ( 8.06 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-sparsity (129 of 261) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/Fist/regtest-4 (140 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273364 OK ( 0.15 sec) c2h4.inp -311.78373390456750 OK ( 0.14 sec) ch2o.inp -475.58698781898659 OK ( 0.25 sec) ch4.inp -180.05471494670988 OK ( 0.12 sec) ch4-restart.inp -180.05471494670988 OK ( 0.09 sec) h2o.inp -348.56201315272017 OK ( 0.50 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.86 sec) h2op.inp -325.35457974557698 OK ( 0.24 sec) hcn.inp -346.49686119222838 OK ( 0.14 sec) hf.inp -499.98506659307873 OK ( 0.58 sec) nh4.inp -256.98965446201584 OK ( 0.28 sec) st.inp -2068.33296097919583 OK ( 1.54 sec) ch4-ot.inp -180.05385433113008 OK ( 0.71 sec) h2o_lsd-ot.inp -348.56201309940303 OK ( 13.56 sec) O-ROKS.inp -316.09951999999998 OK ( 0.08 sec) O2-ROKS.inp -641.56947944509795 OK ( 0.84 sec) NO2-ROKS.inp -746.41195758854053 OK ( 0.72 sec) hf_z.inp -499.28113628477752 OK ( 0.66 sec) h2o_meta.inp -0.127588615393E+02 OK ( 5.69 sec) H2O-PDDG.inp -327.87747718063764 OK ( 0.14 sec) b2h6_pm6.inp -191.26932146375452 OK ( 0.53 sec) ch2o_pm6.inp -440.23051289700743 OK ( 0.43 sec) hcn_pm6.inp -314.52868313880822 OK ( 0.48 sec) md.inp -233.396761017515018 OK ( 5.96 sec) O2-ROKS-PM6.inp -580.14588779285589 OK ( 0.91 sec) hcl.inp -279.22122951626676 OK ( 10.15 sec) hcl_ot.inp -279.22471953342665 OK ( 28.91 sec) hcl_z.inp -279.21403016786411 OK ( 9.37 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/SE/regtest-2-1 (127 of 261) done in 101.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/Fist/regtest-3 (141 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797545 OK ( 19.29 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672461 OK ( 22.35 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209010 OK ( 21.84 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230253 OK ( 4.22 sec) Ar_neumann.inp -21.07453252008566 OK ( 37.85 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-ps-implicit-1-2 (126 of 261) done in 110.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-hybrid-3 (142 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.17 sec) H2OandI-dangchang.inp -0.264972264736E+01 OK ( 38.40 sec) deca_cg.inp -0.710872118265618 OK ( 0.86 sec) deca_sc.inp -0.252779471272457 OK ( 1.35 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.12 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.20 sec) nacl_cg.inp -160.303854183954797 OK ( 4.32 sec) nacl_sc.inp -160.303854183864075 OK ( 7.66 sec) quartz_cg.inp 0.110910625643E+02 OK ( 52.14 sec) quartz_sc.inp 0.110910625668E+02 OK ( 52.55 sec) flibe.inp -0.117512040363E+01 OK ( 0.35 sec) fli_small1.inp 1.310083443876858 OK ( 0.10 sec) fli_small2.inp -0.280532103030175 OK ( 0.09 sec) fli_small3.inp -0.204261021617205 OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/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-2020-05-22_19-04-16/tests/Fist/regtest-excl-R (143 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523320580 OK ( 13.27 sec) CH3_B2PLYP_allelec.inp -39.834792818663480 OK ( 38.17 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-double-hybrid-3 (136 of 261) done in 54.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246287964 OK ( 17.21 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080371465 OK ( 21.30 sec) CH3-BP-CAUCHY.inp -7.36936246287963 OK ( 17.93 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080371465 OK ( 21.09 sec) CH4-BP-MO_DIAG.inp -8.07859057522743 OK ( 10.37 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522743 OK ( 10.31 sec) CH4-BP-NONE.inp -8.07630758920424 OK ( 10.30 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/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-2020-05-22_19-04-16/tests/QMMM/QS/regtest-3 (144 of 261) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/Fist/regtest-excl-G (145 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641292064 OK ( 38.76 sec) Si_bulk8-2.inp -31.297821641292064 OK ( 38.93 sec) Si_bulk8-3.inp -31.297821641306545 OK ( 38.07 sec) Si_bulk8-4.inp -31.297821641296629 OK ( 36.32 sec) Si_bulk8-5.inp -31.297821643022253 OK ( 37.80 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-dft-filtermat (121 of 261) done in 194.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/ATOM/regtest-2 (146 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/SE/regtest H2O-MNDO.inp -351.41062851273364 OK ( 0.14 sec) c2h4.inp -311.78373390456750 OK ( 0.13 sec) ch2o.inp -475.58698781898693 OK ( 0.24 sec) ch4.inp -180.05471494670988 OK ( 0.12 sec) ch4-restart.inp -180.05471494670988 OK ( 0.05 sec) h2o.inp -348.56201315272011 OK ( 0.49 sec) h2o_lsd.inp -348.56201315083581 OK ( 0.78 sec) h2op.inp -325.35457974557698 OK ( 0.20 sec) hcn.inp -346.49686119222838 OK ( 0.14 sec) hf.inp -499.98506659307856 OK ( 0.57 sec) nh4.inp -256.98965446201584 OK ( 0.29 sec) st.inp -2068.33296097468383 OK ( 1.66 sec) ch4-ot.inp -180.05385433113008 OK ( 0.66 sec) h2o_lsd-ot.inp -348.56201309940286 OK ( 12.74 sec) O-ROKS.inp -316.09951999999998 OK ( 0.08 sec) O2-ROKS.inp -641.56947944509795 OK ( 0.90 sec) NO2-ROKS.inp -746.41195754911905 OK ( 0.76 sec) c2h4_rm1.inp -306.76506723638988 OK ( 0.15 sec) h2op_2.inp -329.25843416007535 OK ( 2.07 sec) h2po4.inp -2630.34613336896700 OK ( 8.08 sec) geom.inp -5484.98115383714230 OK ( 11.95 sec) b2h6_pm6.inp -191.26932146375458 OK ( 0.52 sec) ch2o_pm6.inp -440.23051289700692 OK ( 0.50 sec) hcn_pm6.inp -314.52868313880941 OK ( 0.44 sec) H2O-MNDOD.inp -351.41062850631891 OK ( 0.80 sec) hcl.inp -277.98253318495534 OK ( 0.27 sec) brcl.inp -421.70439235613480 OK ( 0.29 sec) sih_x.inp -96.26092844300449 OK ( 0.26 sec) sih_y.inp -96.26092844300443 OK ( 0.24 sec) tio.inp -349.24954119989445 OK ( 0.37 sec) tio_noheader.inp -349.24954119989445 OK ( 0.37 sec) H2O-MNDO-si.inp -351.41062850810084 OK ( 0.14 sec) H2O-MNDO-si-nc.inp -351.41062851273364 OK ( 0.14 sec) h2o_gks.inp -312.50238362395925 OK ( 0.14 sec) h2o_gks_p.inp -312.50255232278391 OK ( 3.16 sec) h2o_gks_e.inp -312.28506268669321 OK ( 3.07 sec) ice-ewald-mol.inp -2502.02061965270150 OK ( 1.35 sec) ice-ewald-nomol.inp -2502.02061965270241 OK ( 1.63 sec) ice-ewald-r_cut.inp -2502.01852258319195 OK ( 1.41 sec) dimer_atprop.inp -697.08211512091952 OK ( 2.73 sec) h2o_vib.inp 1922.908914 OK ( 6.14 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/SE/regtest (132 of 261) done in 92.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216400359 OK ( 18.11 sec) si8_broy_kry.inp -31.06534449782860 OK ( 25.89 sec) si8_broy_kry_r.inp -31.06537126808102 OK ( 58.14 sec) H2O-meta-mindisp.inp -0.171442928645E+02 OK ( 16.53 sec) H2O-meta-mindisp2.inp -0.171500041401E+02 OK ( 19.24 sec) si8_broy_lsd.inp -31.14863007679918 OK ( 29.50 sec) md-01.inp -0.116386167897E+01 OK ( 23.20 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-gpw-7 (123 of 261) done in 196.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-lrigpw (147 of 261) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-lrigpw-2 (148 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.52 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 1.45 sec) nh3-meta-ref.inp - OK ( 0.56 sec) nh3-meta-ref2.inp - OK ( 0.22 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 1.44 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 1.48 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 1.42 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 1.57 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 1.32 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 1.48 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 1.76 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.16 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.50 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.52 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.49 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.50 sec) H2O-restraint_3x3.inp 0.769155421056E-03 OK ( 0.14 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.48 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.51 sec) loop.inp -0.110975214201E+01 OK ( 0.76 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.34 sec) cyhex.inp 0.334467445119E-01 OK ( 0.46 sec) cycbut.inp 0.146699955633E+00 OK ( 0.40 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.19 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.20 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.19 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.19 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.21 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.25 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.33 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.22 sec) acn_respa.inp -0.161228239673E+00 OK ( 1.66 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.47 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.87 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.43 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.45 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.42 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 1.43 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 1.42 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.26 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.26 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 1.36 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 1.62 sec) nh3-meta-walks_1r.inp 0.955868401522E-02 OK ( 1.37 sec) nh3-meta-walks_2r.inp 0.146633526519E-01 OK ( 1.38 sec) H2O-meta-combine.inp 0.104312613924E-02 OK ( 0.30 sec) lewis.inp -25.423499443424969 OK ( 0.82 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/Fist/regtest-4 (140 of 261) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-admm-3 (149 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.24 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.51 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.31 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.75 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.28 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.47 sec) al2o3.inp -0.281494799779E+03 OK ( 1.31 sec) al2o3-res.inp -0.281518554272E+03 OK ( 4.30 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.82 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.77 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.88 sec) nh3_dist_npt.inp -0.612567549413E+00 OK ( 1.05 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.50 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.51 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.52 sec) cu_eam_3.inp -0.089118611086518 OK ( 3.46 sec) NaCl.inp -0.754271873807E+02 OK ( 1.03 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.87 sec) water_2_TS.inp -0.0007023080 OK ( 8.04 sec) water_2_TS_CG.inp -0.0034700359 OK ( 17.97 sec) argon.inp -0.0001787063 OK ( 2.39 sec) 2d_pot.inp -0.3565466437 OK ( 0.08 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.70 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.75 sec) ace_ala_nme-amber.inp -0.1257394724 OK ( 0.79 sec) agpt.inp -0.292077327941E+01 OK ( 1.20 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.21 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.07 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.08 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/Fist/regtest-3 (141 of 261) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-cdft-3 (150 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245523566 OK ( 19.58 sec) CH3-BP-NONE_DM.inp -7.36784986947959 OK ( 16.66 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787149080 OK ( 20.69 sec) CH4-BP-NONE_DM.inp -8.07630758920444 OK ( 10.28 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364825 OK ( 12.21 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448825142 OK ( 8.31 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554813 OK ( 12.14 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-admm-dm (134 of 261) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-gw-cubic (151 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-md-extrap extrap-1.inp -34.29743922021758 OK ( 4.30 sec) extrap-2.inp -34.29743946996331 OK ( 4.81 sec) extrap-3.inp -34.29743946992828 OK ( 4.56 sec) extrap-4.inp -23.96815293124329 OK ( 4.75 sec) extrap-5.inp -34.29743946992828 OK ( 4.51 sec) extrap-6.inp -34.29743970376207 OK ( 4.30 sec) extrap-7.inp -24.76638357918699 OK ( 4.76 sec) extrap-8.inp -34.29743792263582 OK ( 3.90 sec) extrap-9.inp -34.29743942804508 OK ( 5.39 sec) extrap-10.inp -34.29743946992828 OK ( 4.38 sec) extrap-1-far.inp -34.03789069166126 OK ( 4.15 sec) extrap-2-far.inp -34.03789067208656 OK ( 3.79 sec) extrap-3-far.inp -34.03789067213824 OK ( 4.06 sec) extrap-4-far.inp -34.03789067213573 OK ( 4.25 sec) extrap-5-far.inp -34.03789067213824 OK ( 3.85 sec) extrap-6-far.inp -34.03789055570316 OK ( 4.02 sec) extrap-7-far.inp -34.03789064672529 OK ( 4.58 sec) extrap-8-far.inp -34.03789067213741 OK ( 4.14 sec) extrap-9-far.inp -34.03789088339505 OK ( 5.45 sec) extrap-10-far.inp -34.03789067213824 OK ( 4.15 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-md-extrap (135 of 261) done in 102.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-double-hybrid-1 (152 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 5.82 sec) dftd3_t5.inp -0.00012095226817 OK ( 4.35 sec) dftd3_t6.inp -84.2986351038 OK ( 9.36 sec) dftd3_t7.inp -84.2986244998 OK ( 9.68 sec) dftd3_t8.inp -0.00115782786021 OK ( 14.92 sec) dftd3_t9.inp -0.00115772641844 OK ( 5.32 sec) dftd3_t10.inp -0.00117296325816 OK ( 5.39 sec) dftd3_t11.inp -84.2986400085 OK ( 9.88 sec) dftd3_t12.inp -0.00117296325816 OK ( 5.27 sec) dftd3_t13.inp -0.00045037056834 OK ( 1.33 sec) dftd3_t14.inp -0.00022349123009 OK ( 1.38 sec) argon-vdW-DF1.inp -85.04054534692074 OK ( 2.96 sec) argon-vdW-DF2.inp -85.20254545254819 OK ( 3.19 sec) argon-vdW-DF-cx.inp -84.54205188165720 OK ( 3.16 sec) argon-vdW-DF1-C09.inp -84.50117957603229 OK ( 3.14 sec) argon-vdW-DF-optB88.inp -84.83650261177331 OK ( 7.16 sec) argon-vdW-DF-optPBE.inp -84.83934531955805 OK ( 7.34 sec) argon-vdW-DF2-b86r.inp -84.62927314675834 OK ( 3.30 sec) argon-vdW-DF-cx0p.inp -42.30331559084070 OK ( 50.41 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-dft-vdw-corr-2 (128 of 261) done in 166.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-mp2-4 (153 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223304 OK ( 14.32 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401851 OK ( 7.39 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312669 OK ( 7.22 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702215 OK ( 16.39 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245463366 OK ( 5.13 sec) Li-hybrid-MCY3.inp -7.46323602712927 OK ( 22.07 sec) Ne-hybrid-MCY3.inp -128.86159937470674 OK ( 7.87 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-hybrid-3 (142 of 261) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-sym-3 (154 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.23 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 ( 0.26 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 ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.29 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 ( 0.25 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.27 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 ( 0.26 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.25 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 ( 0.26 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.23 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 ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.24 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/Fist/regtest-excl-R (143 of 261) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-gpw-6-4 (155 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.24 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 ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.26 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 ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.24 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 ( 0.23 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.24 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 ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.25 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-2020-05-22_19-04-16/tests/Fist/regtest-excl-G (145 of 261) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/LIBTEST (156 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134670 OK ( 70.53 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400041634 OK ( 31.70 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-ps-implicit-2-3 (137 of 261) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/Fist/regtest-5-vib (157 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155346233712937 OK ( 19.23 sec) H2O_B2PLYP.inp -76.294872753305569 OK ( 13.12 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-double-hybrid-1 (152 of 261) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-hfx-stress (158 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 21.47 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 31.80 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 26.21 sec) NO2-EPR-keys-1.inp -0.137159E-02 OK ( 19.05 sec) H2Om.inp -75.90112324269239 OK ( 18.54 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-epr-1 (139 of 261) done in 121.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-admm-1 (159 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674842984 OK ( 16.57 sec) H2O-meta.inp -17.16168353866058 OK ( 14.99 sec) H2O-meta_res0.inp -17.16173774136891 OK ( 6.54 sec) H2O-meta_res1.inp -17.16200759021129 OK ( 4.21 sec) H2O-meta_res2.inp -17.16019189141386 OK ( 9.37 sec) H2O-meta_res3.inp -17.16211383662706 OK ( 9.35 sec) H2O-tpss.inp -34.47564039700951 OK ( 7.11 sec) H2O-tpss_new.inp -34.47564039700951 OK ( 6.58 sec) farming.inp - OK ( 9.59 sec) H2O-meta_coord.inp -0.171568202245E+02 OK ( 16.36 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 8.45 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 9.49 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-gpw-2-2 (138 of 261) done in 127.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-sym-4 (160 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557463679 OK ( 22.56 sec) H2O_ADMM_MP2.inp -17.098151921319459 OK ( 30.13 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-mp2-4 (153 of 261) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-sym-2 (161 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.07 sec) c_27_CdSb.inp - OK ( 0.10 sec) c_27_Cementite.inp - OK ( 0.14 sec) c_27_CNCl.inp - OK ( 0.10 sec) c_27_Co2Si.inp - OK ( 0.17 sec) c_27_CrB.inp - OK ( 0.10 sec) c_27_Cu3Sb.inp - OK ( 0.10 sec) c_27_CuSbS2.inp - OK ( 0.14 sec) c_27_CuTe.inp - OK ( 0.06 sec) c_27_Fe2C.inp - OK ( 0.11 sec) c_27_FeB.inp - OK ( 0.13 sec) c_27_FeS2.inp - OK ( 0.09 sec) c_27_Ga3Pt5.inp - OK ( 0.10 sec) c_27_GeS.inp - OK ( 0.10 sec) c_27_gPu.inp - OK ( 0.08 sec) c_27_HgCl2.inp - OK ( 0.08 sec) c_27_I2.inp - OK ( 0.08 sec) c_27_KCNS.inp - OK ( 0.11 sec) c_27_MgB2C2.inp - OK ( 0.31 sec) c_27_MgB4.inp - OK ( 0.19 sec) c_27_MnP.inp - OK ( 0.12 sec) c_27_MoPt2.inp - OK ( 0.09 sec) c_27_PbCl2.inp - OK ( 0.11 sec) c_27_PtSn4.inp - OK ( 0.09 sec) c_27_ReSi2.inp - OK ( 0.09 sec) c_27_Sb2O3.inp - OK ( 0.14 sec) c_27_Sb2S3.inp - OK ( 0.16 sec) c_27_sGa.inp - OK ( 0.07 sec) c_27_SnS.inp - OK ( 0.08 sec) c_27_SSi2.inp - OK ( 0.11 sec) c_27_TiO2.inp - OK ( 0.23 sec) c_27_TiS2.inp - OK ( 0.09 sec) c_27_TlF.inp - OK ( 0.07 sec) c_28_aHg.inp - OK ( 0.04 sec) c_28_arsenic.inp - OK ( 0.06 sec) c_28_bPo.inp - OK ( 0.05 sec) c_28_CO.inp - OK ( 0.05 sec) c_28_corundum.inp - OK ( 0.13 sec) c_28_CoU.inp - OK ( 0.06 sec) c_28_CuPt.inp - OK ( 0.06 sec) c_28_Ga4Ni.inp - OK ( 0.15 sec) c_28_NH3.inp - OK ( 0.15 sec) c_28_NiSSb.inp - OK ( 0.14 sec) c_29_Al12W.inp - OK ( 0.15 sec) c_29_aN2.inp - OK ( 0.06 sec) c_29_BC8.inp - OK ( 0.07 sec) c_29_bixbyite.inp - OK ( 0.38 sec) c_29_SC16.inp - OK ( 0.12 sec) c_29_skutterudite.inp - OK ( 0.14 sec) c_2_aPu.inp - OK ( 0.14 sec) c_2_Cf.inp - OK ( 0.06 sec) c_2_P2I4.inp - OK ( 0.07 sec) c_31_aMn.inp - OK ( 0.31 sec) c_31_AsCu3S4.inp - OK ( 0.11 sec) c_31_C3Pu2.inp - OK ( 0.15 sec) c_31_cl16.inp - OK ( 0.11 sec) c_31_Cu5Zn8.inp - OK ( 0.20 sec) c_31_Fe4C.inp - OK ( 0.09 sec) c_31_MgAgAs.inp - OK ( 0.12 sec) c_31_MgSnCu4.inp - OK ( 0.12 sec) c_31_SiF4.inp - OK ( 0.07 sec) c_31_sulvanite.inp - OK ( 0.09 sec) c_31_zincblende.inp - OK ( 0.08 sec) c_32_Ag2O.inp - OK ( 0.07 sec) c_32_aPo.inp - OK ( 0.06 sec) c_32_aReO3.inp - OK ( 0.09 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-sym-3 (154 of 261) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-gapw-3 (162 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055041142 OK ( 5.52 sec) H2-big-2.inp -27.808422055528251 OK ( 5.80 sec) H2-big-3.inp -27.808586398678834 OK ( 5.75 sec) H2-big-4.inp -27.808505168773863 OK ( 5.63 sec) H2-big-5.inp -18.233645147453643 OK ( 2.19 sec) H2-big-6.inp -18.233645147453643 OK ( 1.85 sec) H2-big-7.inp -27.808422055041142 OK ( 11.09 sec) H2-big-8.inp -27.808422055041142 OK ( 8.22 sec) H2-big-9.inp -27.808395635731465 OK ( 4.97 sec) H2-big-10.inp -27.861568852117152 OK ( 28.06 sec) H2-big-11.inp -27.861590228421829 OK ( 54.26 sec) H2-big-12.inp -27.808422055041142 OK ( 5.57 sec) H2O-32-se-ls-2.inp -91.844809918117363 OK ( 3.54 sec) H2-big-nimages.inp -27.808422055041149 OK ( 5.58 sec) H2O-32-dftb-ls-2.inp -32.574187281046818 OK ( 0.80 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537354 OK ( 2.40 sec) H2O-32-dftb-ls-3.inp -65.156508566365318 OK ( 0.78 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-dm-ls-scf-1 (133 of 261) done in 163.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-sym-5 (163 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-cdft-3 HeH-noconstraint.inp -3.01067446615065 OK ( 4.65 sec) HeH-cdft-state-1.inp 0.048406444545 OK ( 6.67 sec) HeH-cdft-state-2.inp 1.819391902441 OK ( 6.92 sec) HeH-mixed-cdft-1.inp 509.054275708172 OK ( 1.23 sec) HeH-mixed-cdft-2.inp 509.054275708172 OK ( 1.27 sec) HeH-mixed-cdft-3.inp 544.950180203803 OK ( 1.29 sec) HeH-mixed-cdft-11.inp 616.641603573681 OK ( 1.25 sec) HeH-mixed-cdft-4.inp -2.432588089626564 OK ( 1.94 sec) HeH-mixed-cdft-5.inp -2.432588089626564 OK ( 1.79 sec) HeH-mixed-cdft-6.inp -2.438344396867015 OK ( 6.10 sec) HeH-mixed-cdft-7.inp -2.438344396867015 OK ( 6.32 sec) HeH-mixed-cdft-12.inp -2.84548287253440 OK ( 1.30 sec) HeH-mixed-cdft-8.inp 509.054275708169 OK ( 1.81 sec) HeH-mixed-cdft-9.inp -2.432588089626564 OK ( 2.51 sec) HeH-mixed-cdft-10.inp -2.438344396866991 OK ( 9.79 sec) HeH-mixed-cdft-13.inp -2.84548287253441 OK ( 1.64 sec) HeH-mixed-cdft-14.inp -2.432588089626563 OK ( 2.57 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-cdft-3 (150 of 261) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-ri-laplace-mp2 (164 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198516 OK ( 12.05 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522743 OK ( 10.39 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105874 OK ( 11.92 sec) CH4-BP-CAUCHY.inp -8.07859057522743 OK ( 9.95 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105874 OK ( 12.24 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554813 OK ( 11.84 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003342616 OK ( 11.58 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-admm-3 (149 of 261) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-pexsi (165 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 1.79 sec) He_1.inp -1.399307796698 OK ( 0.06 sec) He_2.inp -1.336212351224 OK ( 0.05 sec) He_3.inp -1.416270865184 OK ( 0.06 sec) He_4.inp -1.344280962964 OK ( 0.07 sec) He_5.inp -1.408879880907 OK ( 0.07 sec) F_1.inp -24.171954774816 OK ( 0.21 sec) F_2.inp -24.171954774816 OK ( 0.20 sec) F_3.inp -24.171954774816 OK ( 0.21 sec) F_4.inp -23.517790822115 OK ( 0.14 sec) F_5.inp -23.437623684262 OK ( 0.12 sec) U.inp -25598.253318868814 OK ( 23.48 sec) Ru.inp -15.9518066199 OK ( 11.04 sec) Ru_basis.inp -15.951806619855 OK ( 0.21 sec) Ru_conf.inp -15.9897774741 OK ( 17.21 sec) atom_1.inp -0.462506882641 OK ( 0.22 sec) atom_2.inp -0.356859139125 OK ( 0.25 sec) atom_3.inp -0.462506882641 OK ( 0.26 sec) atom_4.inp -0.146531730136 OK ( 0.22 sec) atom_5.inp -0.462506882641 OK ( 0.21 sec) atom_c1.inp -0.460470116001 OK ( 0.06 sec) atom_c2.inp -0.348633649362 OK ( 0.06 sec) atom_c3.inp -0.460470116001 OK ( 0.05 sec) atom_c4.inp -0.038182392054 OK ( 0.05 sec) atom_c5.inp -0.460470116001 OK ( 0.06 sec) slater_0.inp -2.847630187388 OK ( 0.02 sec) slater_1.inp -526.292493965898 OK ( 0.04 sec) slater_2.inp -24.243036046114 OK ( 1.15 sec) slater_3.inp -2.838751324071 OK ( 0.03 sec) slater_4.inp 8.063992740899 OK ( 0.07 sec) slater_5.inp 109583.1142107928 OK ( 0.07 sec) slater_6.inp 3762956.0624845456 OK ( 0.80 sec) slater_7.inp -2.8616551247 OK ( 2.94 sec) slater_8.inp -0.1875976021 OK ( 0.10 sec) slater_9.inp -525.7615443522 OK ( 0.73 sec) slater_10.inp -2.841058209720 OK ( 0.04 sec) Hg.inp -19601.624766751069 OK ( 14.10 sec) C.inp -37.799871796427 OK ( 1.32 sec) C_ADMM.inp -37.758721798836 OK ( 0.48 sec) C_tpss.inp -37.801438870459 OK ( 2.06 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/ATOM/regtest-2 (146 of 261) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-sym-1 (166 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.23 sec) wat_freq_norot.inp 1736.710173 OK ( 0.24 sec) wat_freq_freeze.inp -37.593284 OK ( 0.19 sec) wat_mode_sel.inp - OK ( 0.19 sec) wat_mode_sel_range.inp - OK ( 0.19 sec) wat_md_vib_init.inp 165.644 OK ( 0.13 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.80 sec) N3dye_geoopt.inp 0.5616272352 OK ( 32.65 sec) N3dye_vib_bfgs.inp 1503.829367 OK ( 7.17 sec) N3dye_vib_bfgs2.inp 1721.151827 OK ( 2.49 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 2.73 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 2.63 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.56 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 2.64 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.57 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/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-2020-05-22_19-04-16/tests/QS/regtest-rpa-cubic-scaling (167 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166137043 OK ( 4.58 sec) C4H10-qmmm-gauss-1.inp -27.99615935897712 OK ( 2.34 sec) C4H10-qmmm-gauss-2.inp -14.5644203760 OK ( 2.57 sec) C4H10-qmmm-gauss-3.inp -16.28646466174790 OK ( 5.01 sec) C4H10-qmmm-gauss-4.inp -14.20640099562920 OK ( 4.99 sec) C4H10-qmmm-gauss-5.inp -14.20640099562942 OK ( 4.72 sec) C4H10-qmmm-gauss-6.inp -14.20640099562937 OK ( 5.09 sec) C4H10-qmmm-gauss-7.inp -14.93841856836995 OK ( 4.92 sec) C4H10-qmmm-gauss-9.inp -14.5593809076 OK ( 2.62 sec) C4H10-qmmm-gauss-10.inp -58.7819435511 OK ( 3.07 sec) C4H10-qmmm-gauss-11.inp -69.4186451942 OK ( 6.82 sec) C11H24-qmmm-gauss-0.inp -27.4305594836 OK ( 7.51 sec) sio2-qmmm-gauss-1.inp -487.25602648630149 OK ( 5.43 sec) sio2-qmmm-gauss-2.inp -487.31898448582217 OK ( 5.72 sec) sio2-qmmm-gauss-3.inp -488.02714102063828 OK ( 2.91 sec) constr.inp -28.2314151411 OK ( 13.94 sec) C4H10-qmmm-gauss-12.inp -14.20640099562940 OK ( 4.80 sec) constr_hb_mm.inp -30.72831524249529 OK ( 10.05 sec) constr_hb_qm.inp -30.55019251858205 OK ( 9.70 sec) water_3_dist.inp -0.171314409828E+02 OK ( 2.95 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QMMM/QS/regtest-3 (144 of 261) done in 123.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-cdft-4-3 (168 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.42 sec) c_32_B6Cu.inp - OK ( 0.11 sec) c_32_BaHg11.inp - OK ( 0.19 sec) c_32_bcc.inp - OK ( 0.09 sec) c_32_bcristobalite.inp - OK ( 0.15 sec) c_32_Ca33Ge.inp - OK ( 0.19 sec) c_32_Ca7Ge.inp - OK ( 0.31 sec) c_32_causterite.inp - OK ( 0.30 sec) c_32_cferrite.inp - OK ( 0.81 sec) c_32_Cr23C6.inp - OK ( 0.62 sec) c_32_Cr3Si.inp - OK ( 0.12 sec) c_32_CsCl.inp - OK ( 0.09 sec) c_32_Cu2Mg.inp - OK ( 0.20 sec) c_32_Cu3Au.inp - OK ( 0.08 sec) c_32_diamond.inp - OK ( 0.15 sec) c_32_F3W3C.inp - OK ( 0.46 sec) c_32_fcc.inp - OK ( 0.12 sec) c_32_ferrite.inp - OK ( 0.23 sec) c_32_fluorite.inp - OK ( 0.22 sec) c_32_Ga4Ni3.inp - OK ( 0.47 sec) c_32_hausterite.inp - OK ( 0.26 sec) c_32_Heusler.inp - OK ( 0.32 sec) c_32_hferrite16.inp - OK ( 0.16 sec) c_32_hferrite54.inp - OK ( 0.38 sec) c_32_La2O3.inp - OK ( 0.13 sec) c_32_NaCl.inp - OK ( 0.24 sec) c_32_NbO.inp - OK ( 0.10 sec) c_32_NiTi2.inp - OK ( 0.34 sec) c_32_Pt3O4.inp - OK ( 0.12 sec) c_32_Sb2Tl7.inp - OK ( 0.21 sec) c_32_Si34.inp - OK ( 0.40 sec) c_32_Si46.inp - OK ( 0.36 sec) c_32_spinel.inp - OK ( 0.30 sec) c_32_UB12.inp - OK ( 0.26 sec) c_3_Te.inp - OK ( 0.03 sec) c_4_PbZrO3.inp - OK ( 0.06 sec) c_5_AgAuTe4.inp - OK ( 0.08 sec) c_5_AlCl3.inp - OK ( 0.08 sec) c_5_AsCu3S4.inp - OK ( 0.11 sec) c_5_aSe.inp - OK ( 0.23 sec) c_5_AsGa.inp - OK ( 0.08 sec) c_5_AsK3S4.inp - OK ( 0.18 sec) c_5_Au5Mn2.inp - OK ( 0.06 sec) c_5_AuTe2.inp - OK ( 0.12 sec) c_5_B2Pd5.inp - OK ( 0.10 sec) c_5_bSe.inp - OK ( 0.10 sec) c_5_CdTe.inp - OK ( 0.06 sec) c_5_CeNiC2.inp - OK ( 0.07 sec) c_5_CuO.inp - OK ( 0.08 sec) c_5_FeCaSi2O6.inp - OK ( 0.16 sec) c_5_GeS2.inp - OK ( 0.08 sec) c_5_HgBr2.inp - OK ( 0.06 sec) c_5_KClO3.inp - OK ( 0.08 sec) c_5_NiTi.inp - OK ( 0.07 sec) c_5_O2.inp - OK ( 0.03 sec) c_5_P84.inp - OK ( 0.91 sec) c_5_PdSn2.inp - OK ( 0.08 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 ( 0.06 sec) c_7_cubane.inp - OK ( 0.13 sec) c_7_FeTiO3.inp - OK ( 0.12 sec) c_7_PdAl.inp - OK ( 0.25 sec) c_8_AlF3.inp - OK ( 0.09 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-sym-4 (160 of 261) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/Fist/regtest-1-2 (169 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.11 sec) c_8_Fe2P.inp - OK ( 0.10 sec) c_8_gSe.inp - OK ( 0.05 sec) c_8_Ni3S2.inp - OK ( 0.06 sec) c_9_LiNbO3.inp - OK ( 0.13 sec) c_9_moissanite.inp - OK ( 0.10 sec) c_9_NiS.inp - OK ( 0.09 sec) c_s24_CrCl3.inp - OK ( 0.20 sec) G_C1.inp - OK ( 0.05 sec) G_C2h.inp - OK ( 0.02 sec) G_C2.inp - OK ( 0.03 sec) G_C2v.inp - OK ( 0.04 sec) G_C3h.inp - OK ( 0.04 sec) G_C3.inp - OK ( 0.05 sec) G_C3v.inp - OK ( 0.04 sec) G_C4h.inp - OK ( 0.06 sec) G_C4.inp - OK ( 0.05 sec) G_C4v.inp - OK ( 0.06 sec) G_C5h.inp - OK ( 0.04 sec) G_C5.inp - OK ( 0.04 sec) G_C5v.inp - OK ( 0.05 sec) G_C6h.inp - OK ( 0.04 sec) G_C6.inp - OK ( 0.05 sec) G_C6v.inp - OK ( 0.05 sec) G_C7h.inp - OK ( 0.03 sec) G_C7.inp - OK ( 0.05 sec) G_C7v.inp - OK ( 0.03 sec) G_C8h.inp - OK ( 0.05 sec) G_C8.inp - OK ( 0.05 sec) G_C8v.inp - OK ( 0.03 sec) G_Ci.inp - OK ( 0.04 sec) G_Cinfv.inp - OK ( 0.03 sec) G_Cs.inp - OK ( 0.04 sec) G_D2d.inp - OK ( 0.03 sec) G_D2h.inp - OK ( 0.04 sec) G_D2.inp - OK ( 0.04 sec) G_D3d.inp - OK ( 0.04 sec) G_D3h.inp - OK ( 0.04 sec) G_D3.inp - OK ( 0.04 sec) G_D4d.inp - OK ( 0.03 sec) G_D4h.inp - OK ( 0.03 sec) G_D4.inp - OK ( 0.03 sec) G_D5d.inp - OK ( 0.06 sec) G_D5h.inp - OK ( 0.03 sec) G_D5.inp - OK ( 0.03 sec) G_D6d.inp - OK ( 0.05 sec) G_D6h.inp - OK ( 0.03 sec) G_D6.inp - OK ( 0.05 sec) G_D7d.inp - OK ( 0.04 sec) G_D7h.inp - OK ( 0.06 sec) G_D7.inp - OK ( 0.05 sec) G_D8d.inp - OK ( 0.06 sec) G_D8h.inp - OK ( 0.05 sec) G_D8.inp - OK ( 0.06 sec) G_Dinfh.inp - OK ( 0.03 sec) G_Ih.inp - OK ( 0.04 sec) G_I.inp - OK ( 0.16 sec) G_Kh.inp - OK ( 0.03 sec) G_Oh.inp - OK ( 0.04 sec) G_O.inp - OK ( 0.06 sec) G_S4.inp - OK ( 0.06 sec) G_S6.inp - OK ( 0.04 sec) G_S8.inp - OK ( 0.05 sec) G_Td.inp - OK ( 0.04 sec) G_Th.inp - OK ( 0.04 sec) G_T.inp - OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-sym-5 (163 of 261) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/Fist/regtest-1-3 (170 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.04 sec) c_17_rutile.inp - OK ( 0.08 sec) c_17_sCrFe.inp - OK ( 0.37 sec) c_17_SeTl.inp - OK ( 0.08 sec) c_17_Si2U3.inp - OK ( 0.10 sec) c_17_SiU3.inp - OK ( 0.08 sec) c_17_TCC.inp - OK ( 0.08 sec) c_17_ThH2.inp - OK ( 0.08 sec) c_17_V4Zn5.inp - OK ( 0.18 sec) c_17_zircon.inp - OK ( 0.16 sec) c_1_AsKSe2.inp - OK ( 0.10 sec) c_1_FeS2.inp - OK ( 0.11 sec) c_21_bainite.inp - OK ( 0.07 sec) c_21_bquartz.inp - OK ( 0.09 sec) c_21_CrSi2.inp - OK ( 0.08 sec) c_21_Mg2Ni.inp - OK ( 0.12 sec) c_22_Al5C3N.inp - OK ( 0.19 sec) c_22_bgraphite.inp - OK ( 0.08 sec) c_22_BN.inp - OK ( 0.09 sec) c_22_moissanite4.inp - OK ( 0.12 sec) c_22_moissanite6.inp - OK ( 0.14 sec) c_22_wurzite.inp - OK ( 0.07 sec) c_23_calcite.inp - OK ( 0.09 sec) c_23_Fe2P.inp - OK ( 0.11 sec) c_23_KAgCN2.inp - OK ( 0.20 sec) c_24_aLa.inp - OK ( 0.07 sec) c_24_AlB4Mg.inp - OK ( 0.14 sec) c_24_AlCCr2.inp - OK ( 0.10 sec) c_24_AlN3Ti4.inp - OK ( 0.16 sec) c_24_AsTi.inp - OK ( 0.09 sec) c_24_BNk.inp - OK ( 0.07 sec) c_24_CaCu5.inp - OK ( 0.07 sec) c_24_CaIn2.inp - OK ( 0.06 sec) c_24_CMo.inp - OK ( 0.14 sec) c_24_CoSn.inp - OK ( 0.09 sec) c_24_Ctb.inp - OK ( 0.10 sec) c_24_Cu2Te.inp - OK ( 0.09 sec) c_24_CuS.inp - OK ( 0.07 sec) c_24_graphite.inp - OK ( 0.09 sec) c_24_hcpA3.inp - OK ( 0.04 sec) c_24_idealo.inp - OK ( 0.07 sec) c_24_InNi2.inp - OK ( 0.08 sec) c_24_lavesC14.inp - OK ( 0.08 sec) c_24_lavesC36.inp - OK ( 0.19 sec) c_24_Li3N.inp - OK ( 0.07 sec) c_24_LiBC.inp - OK ( 0.12 sec) c_24_londsalite.inp - OK ( 0.09 sec) c_24_MoS2.inp - OK ( 0.07 sec) c_24_Na3As.inp - OK ( 0.07 sec) c_24_Ni3Sn.inp - OK ( 0.09 sec) c_24_NiAs.inp - OK ( 0.06 sec) c_24_sHex.inp - OK ( 0.05 sec) c_24_tridymite.inp - OK ( 0.09 sec) c_24_W2B5.inp - OK ( 0.17 sec) c_25_AgAuSe.inp - OK ( 0.11 sec) c_25_AlPS4.inp - OK ( 0.10 sec) c_25_BaS3.inp - OK ( 0.12 sec) c_27_aIrV.inp - OK ( 0.07 sec) c_27_aNp.inp - OK ( 0.09 sec) c_27_aS.inp - OK ( 0.24 sec) c_27_aU.inp - OK ( 0.05 sec) c_27_bP.inp - OK ( 0.07 sec) c_27_C3Cr7.inp - OK ( 0.41 sec) c_27_CaCl2.inp - OK ( 0.05 sec) c_27_CaTiO3.inp - OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-sym-2 (161 of 261) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-rtp-2 (171 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/LIBTEST test_01.inp - OK ( 13.27 sec) test_02.inp - OK ( 3.67 sec) test_pw.inp - OK ( 0.39 sec) test_pw_02.inp - OK ( 0.08 sec) test_pw_03.inp - OK ( 0.03 sec) test_pw_04.inp - OK ( 1.87 sec) test_pw_05.inp - OK ( 0.03 sec) test_cp_fm_gemm_01.inp - OK ( 1.97 sec) test_cp_fm_gemm_02.inp - OK ( 1.50 sec) eig.inp - OK ( 0.05 sec) dbcsr_mm_blas.inp - OK ( 0.09 sec) dbcsr_multistack.inp - OK ( 0.30 sec) dbcsr_types.inp - OK ( 0.30 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.53 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.47 sec) dbcsr_blocks_03.inp 21561533688.640671 OK ( 0.41 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.47 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.43 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.27 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.30 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.29 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.26 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.23 sec) dbcsr_io_1.inp - OK ( 0.10 sec) dbcsr_order_N.inp 1910924.8949438382 OK ( 9.42 sec) test_eri_mme_accuracy.inp - OK ( 7.01 sec) test_eri_mme_accuracy_longrange.inp - OK ( 6.97 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 5.80 sec) test_eri_mme_performance.inp - OK ( 8.88 sec) test_minimax.inp - OK ( 1.03 sec) test_shg_integrals_01.inp - OK ( 8.73 sec) test_shg_integrals_02.inp - OK ( 2.32 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/LIBTEST (156 of 261) done in 97.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-gpw-6-3 (172 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.14 sec) c_10_Al3Ni2.inp - OK ( 0.08 sec) c_10_aSm.inp - OK ( 0.05 sec) c_10_BaPtSb.inp - OK ( 0.05 sec) c_10_bB.inp - OK ( 1.09 sec) c_10_Bi2Te3.inp - OK ( 0.06 sec) c_10_bO2.inp - OK ( 0.04 sec) c_10_CaC6.inp - OK ( 0.10 sec) c_10_caswellsiverite.inp - OK ( 0.09 sec) c_10_Fe7W6.inp - OK ( 0.19 sec) c_10_H3Ho.inp - OK ( 0.20 sec) c_10_hgraphite.inp - OK ( 0.07 sec) c_10_LiNbO3.inp - OK ( 0.12 sec) c_10_Mo2B5.inp - OK ( 0.13 sec) c_10_omega.inp - OK ( 0.05 sec) c_10_WC.inp - OK ( 0.07 sec) c_12_Al2CdS4.inp - OK ( 0.10 sec) c_12_BPO4.inp - OK ( 0.09 sec) c_13_MoNi4.inp - OK ( 0.09 sec) c_13_PdS.inp - OK ( 0.10 sec) c_13_Te4Ti5.inp - OK ( 0.07 sec) c_14_cristaobalite.inp - OK ( 0.07 sec) c_14_keatite.inp - OK ( 0.25 sec) c_14_ST12.inp - OK ( 0.07 sec) c_15_BaS3.inp - OK ( 0.07 sec) c_15_chalcopyrite.inp - OK ( 0.08 sec) c_15_PZT.inp - OK ( 0.10 sec) c_15_stannite.inp - OK ( 0.12 sec) c_17_Al2Cu.inp - OK ( 0.09 sec) c_17_Al3Ti.inp - OK ( 0.07 sec) c_17_Al3Zr.inp - OK ( 0.09 sec) c_17_Al4Ba.inp - OK ( 0.07 sec) c_17_anatase.inp - OK ( 0.07 sec) c_17_aPa.inp - OK ( 0.05 sec) c_17_AsCuSiZr.inp - OK ( 0.10 sec) c_17_AuCu.inp - OK ( 0.06 sec) c_17_B50.inp - OK ( 0.45 sec) c_17_bBeO.inp - OK ( 0.10 sec) c_17_BCT5Si.inp - OK ( 0.07 sec) c_17_bNp.inp - OK ( 0.07 sec) c_17_bSn.inp - OK ( 0.04 sec) c_17_bU.inp - OK ( 0.14 sec) c_17_Cu2Sb.inp - OK ( 0.10 sec) c_17_CuTi3.inp - OK ( 0.09 sec) c_17_Ga2Hf.inp - OK ( 0.12 sec) c_17_gCuTi.inp - OK ( 0.09 sec) c_17_HoCoGa5.inp - OK ( 0.07 sec) c_17_In2S3.inp - OK ( 0.26 sec) c_17_In.inp - OK ( 0.05 sec) c_17_Ir3Si.inp - OK ( 0.11 sec) c_17_Mn12Th.inp - OK ( 0.17 sec) c_17_Mn3O4.inp - OK ( 0.15 sec) c_17_MoB.inp - OK ( 0.10 sec) c_17_MoSi2.inp - OK ( 0.06 sec) c_17_N2.inp - OK ( 0.07 sec) c_17_NbNi8.inp - OK ( 0.13 sec) c_17_NbP.inp - OK ( 0.09 sec) c_17_PbO.inp - OK ( 0.05 sec) c_17_PPr4.inp - OK ( 0.45 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-sym-1 (166 of 261) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/Fist/regtest-15 (173 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38599522624813 OK ( 17.96 sec) 2H2O_dpa_2.inp -34.38594654181068 OK ( 18.41 sec) 2H2O_dpa_3.inp -34.38555806204182 OK ( 19.60 sec) 2H2O_dpa_4.inp -34.32111675666962 OK ( 16.83 sec) 2H2O_dpa_5.inp -34.38555800710903 OK ( 29.40 sec) 2H2O_dpa_6.inp -34.32111682080563 OK ( 27.96 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-lrigpw-2 (148 of 261) done in 135.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-hybrid-2 (174 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920483267 OK ( 15.56 sec) RI_laplace_MP2_CH3.inp -7.261764758834906 OK ( 20.13 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732493402 OK ( 19.19 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-ri-laplace-mp2 (164 of 261) done in 58.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664184 OK ( 5.92 sec) c8_broy.inp -43.77621008751728 OK ( 7.49 sec) c8_broy_gop.inp -44.22132785401023 OK ( 15.68 sec) c8_broy_gapw.inp -41.31719460954790 OK ( 10.87 sec) c8_broy_gapw_gop.inp -41.82739236901372 OK ( 22.70 sec) Ne_nlcc_md.inp -70.15254024270341 OK ( 13.07 sec) c8_broy_elpa.inp -43.77621008751728 OK ( 8.02 sec) Ne_GAPW_nlcc_md.inp -70.17028025545594 OK ( 11.82 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-gpw-6-4 (155 of 261) done in 101.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-dm-ls-scf-2 (175 of 261) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-cdft-4-2 (176 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731286179 OK ( 20.36 sec) H2_tz2p_lri_diag.inp -1.05776908392734 OK ( 6.33 sec) H2_tz2p_lri_ot.inp -1.10263848159068 OK ( 5.95 sec) O2_opt_lribas.inp 0.0001055025 OK ( 11.35 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 10.49 sec) O2_debug_ints.inp - OK ( 22.66 sec) H2O_lri_stress.inp -17.14960221355682 OK ( 5.87 sec) H2O_lri_inv_autoselect.inp -17.14529622380651 OK ( 2.61 sec) H2O_lri_shg.inp -10.25090613732519 OK ( 5.91 sec) H2O_lri_molopt.inp -17.16068939364257 OK ( 20.06 sec) H2O_lri_ppl.inp 0.00096169 OK ( 19.26 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/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-2020-05-22_19-04-16/tests/DFTB/regtest-nonscc (177 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679E+00 OK ( 23.96 sec) ch3.inp 2.83902802E+01 OK ( 25.99 sec) ch4-admm.inp -7.10695196E+00 OK ( 24.87 sec) h2o.inp 1.26297506E+01 OK ( 16.93 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/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-2020-05-22_19-04-16/tests/Fist/regtest-2 (178 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-gapw-3 CO.inp -113.27555193628893 OK ( 10.15 sec) CO_xastpxhh.inp -103.60211898341122 OK ( 27.65 sec) CO_xastpval.inp -113.27555193676137 OK ( 1.70 sec) CO_xastpxhh_loclist.inp -89.94440214379215 OK ( 5.25 sec) CO_xes_core1homo0.inp -112.77416154443766 OK ( 13.57 sec) CO_xes_core0.5.inp -103.51266887220314 OK ( 25.32 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-gapw-3 (162 of 261) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/SE/regtest-4 (179 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 2.17 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 2.01 sec) water_3_dist.inp -0.146090953012E-03 OK ( 2.25 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.48 sec) water_hbonds_dist.inp 0.757996144598E-04 OK ( 2.12 sec) ethene.inp 0.300193181240E-02 OK ( 0.72 sec) butane.inp 0.465913117368E-01 OK ( 2.13 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.63 sec) deca_ala2.inp -0.103614456435E+01 OK ( 1.00 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 1.36 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.96 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.56 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.61 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.68 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.57 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.28 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.66 sec) h2po4.inp -0.793833783008E+01 OK ( 1.22 sec) multi_psf.inp -0.379512460146E+01 OK ( 3.50 sec) multi_frag.inp -0.417322869047E+01 OK ( 7.07 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 4.57 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.22 sec) water_intern.inp 0.326709021725E-02 OK ( 0.13 sec) argon_msst.inp 0.400621469680E+03 OK ( 0.27 sec) argon_msst_damped.inp 0.393987889378E+03 OK ( 0.23 sec) h2.inp 0.0031286159 OK ( 0.02 sec) h2_parse.inp 0.0031286159 OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/Fist/regtest-1-2 (169 of 261) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-nmr-5 (180 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615065 OK ( 4.57 sec) HeH-cdft-newton-fd1.inp -2.432124886286963 OK ( 16.49 sec) HeH-cdft-md-newton-1-1.inp -2.438122049106912 OK ( 10.17 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661488131 OK ( 11.28 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661488131 OK ( 10.77 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966301758 OK ( 13.21 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-cdft-4-3 (168 of 261) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QMMM/QS/regtest-shell-pol (181 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-pexsi test_pexsi_md.inp -17.161733577340602 OK ( 14.36 sec) test_pexsi.inp -103.006481136748008 OK ( 10.44 sec) test_entropic_pexsi.inp -31.161826984895605 OK ( 24.36 sec) rho_mixing_pexsi.inp -43.839713739185903 OK ( 41.37 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-pexsi (165 of 261) done in 94.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-stress (182 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.66 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.89 sec) H+.inp 0.016349647995117 OK ( 0.98 sec) ef.inp 0.000237442973528 OK ( 0.03 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.46 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.26 sec) multipole_charge.inp -15.287642442896628 OK ( 0.12 sec) multipole_charge_check.inp -15.287641646632403 OK ( 0.12 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 ( 0.02 sec) multipole_charge_quadrupole.inp -0.075069611498002 OK ( 0.04 sec) multipole_dipole.inp -0.010818588952921 OK ( 0.03 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 ( 0.06 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 2.61 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 3.19 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855519 OK ( 2.30 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717433 OK ( 6.37 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400947 OK ( 2.61 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 2.42 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783028 OK ( 14.11 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514104731 OK ( 10.64 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.47 sec) multipole_charge.dbg_f_real.inp -0.445548301020569 OK ( 1.52 sec) multipole_charge.dbg_f_rec.inp -0.448621623307337 OK ( 0.47 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/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-2020-05-22_19-04-16/tests/QS/regtest-hirshfeld (183 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246287963 OK ( 16.87 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246287963 OK ( 16.15 sec) CH3-BP-NONE.inp -7.36784986947960 OK ( 16.43 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794172732 OK ( 19.97 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636702624 OK ( 16.08 sec) CH3-BP-NO_CORR_GAPW.inp -38.83705343348687 OK ( 24.52 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 12.55 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-admm-1 (159 of 261) done in 128.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QMMM/QS/regtest-image (184 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.10 sec) ch2o-2.inp -5.82159061359820 OK ( 0.22 sec) ch2o-3.inp -5.81373413468792 OK ( 0.25 sec) ch2o-r.inp -5.81373413468792 OK ( 0.24 sec) h2-1.inp -0.70875565358819 OK ( 0.10 sec) h2-2.inp -0.70875565358819 OK ( 0.08 sec) h2-3.inp -0.70875565358819 OK ( 0.10 sec) h2-4.inp -0.71042952969308 OK ( 0.25 sec) h2o-32_1.inp -131.08636939008781 OK ( 1.13 sec) h2o-32_2.inp -131.07999691054354 OK ( 1.20 sec) h2o-32_3.inp -131.07520911566397 OK ( 0.74 sec) h2o-32_4.inp -131.07520911521175 OK ( 5.94 sec) MoS.inp -2.99616182900092 OK ( 0.72 sec) n2.inp -4.86560729572791 OK ( 1.63 sec) s2.inp -4.83731808711857 OK ( 0.41 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.11 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.66 sec) h2o-32_atprop.inp -131.08636939008781 OK ( 1.29 sec) co2_1.inp -8.55586246566686 OK ( 0.13 sec) co2_2.inp -8.55586246566686 OK ( 0.09 sec) co2_3.inp -8.55586246566686 OK ( 0.09 sec) si_kp1.inp -10.06358203475392 OK ( 2.50 sec) si_kp2.inp - OK ( 16.19 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/DFTB/regtest-nonscc (177 of 261) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/NEB/regtest-4 (185 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977748 OK ( 1.14 sec) ace_ala_nme_pm6_01.inp -67.527159993652958 OK ( 4.06 sec) ace_ala_nme_pm6_02.inp -67.527159993652958 OK ( 3.96 sec) ace_ala_nme_pm6_03.inp -67.527159993652958 OK ( 3.95 sec) ace_ala_nme_pm6_04.inp -67.527160019357098 OK ( 2.47 sec) ace_ala_nme_pm6_05.inp -67.527160019357098 OK ( 2.30 sec) ace_ala_nme_pm6_06.inp -67.527160019357098 OK ( 2.52 sec) ace_ala_nme_pm6_07.inp -67.527159822622934 OK ( 4.13 sec) ace_ala_nme_pm6_08.inp -67.527159402693314 OK ( 4.09 sec) ace_ala_nme_pm6_09.inp -67.527159402693314 OK ( 4.12 sec) ace_ala_nme_pm6_10.inp -67.527164714465016 OK ( 2.66 sec) ace_ala_nme_pm6_11.inp -67.527159837484305 OK ( 2.62 sec) ace_ala_nme_pm6_12.inp -67.527159837484305 OK ( 2.89 sec) H2O-32-dftb-trs4.inp -32.574186126112380 OK ( 0.69 sec) H2O-32-dftb-ls-5.inp -65.156508922081997 OK ( 1.11 sec) H2O-32-dftb-ls-6.inp -65.156509160977748 OK ( 1.03 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-dm-ls-scf-2 (175 of 261) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-meta (186 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 3.46 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 4.46 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 3.66 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 3.22 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 3.54 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 3.43 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 1.62 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 3.12 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 1.36 sec) H2-rtp-efield.inp -0.82968796540244 OK ( 5.13 sec) H2-emd-efield.inp -0.894866854824E+00 OK ( 6.60 sec) H2-emd-efield-ramp.inp -0.886674608727E+00 OK ( 6.57 sec) H2-emd-efield-custom.inp -0.902238072012E+00 OK ( 6.52 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349549 OK ( 3.40 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701469504 OK ( 11.80 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-rtp-2 (171 of 261) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-mp2-2 (187 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615065 OK ( 4.67 sec) HeH-cdft-newton-fd1backward.inp -2.80098927571141 OK ( 4.55 sec) HeH-cdft-newton-fd2.inp -2.71319941799125 OK ( 5.24 sec) HeH-cdft-newton-fd1central.inp -2.76357593436773 OK ( 5.71 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852078160576 OK ( 15.91 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516501 OK ( 3.59 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211831972624 OK ( 19.52 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-cdft-4-2 (176 of 261) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-ot-refine-2 (188 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.65 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.60 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.55 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.62 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.56 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.57 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.60 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.59 sec) fixed_points.inp 17.200199874623529 OK ( 0.04 sec) mtd_test0.inp -0.752844452880E-02 OK ( 11.04 sec) mtd_test0_hill.inp -0.827793953456E-02 OK ( 10.49 sec) mtd_test0_cuthill.inp -0.876148634899E-02 OK ( 10.86 sec) mtd_test0_hillslow.inp -0.975271933341E-02 OK ( 11.10 sec) mtd_test0_cuthillslow.inp -0.980794744892E-02 OK ( 11.19 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/Fist/regtest-15 (173 of 261) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-gpw-2-1 (189 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581142 OK ( 6.91 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728239 OK ( 10.25 sec) CH3-hybrid-handh-lsd.inp -39.50416074421315 OK ( 10.03 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535506 OK ( 9.79 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303154 OK ( 9.93 sec) NE-hybrid-HSE03-lda.inp -128.91384797313984 OK ( 7.71 sec) NE-hybrid-HSE06-lda.inp -128.80112152310460 OK ( 7.47 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-hybrid-2 (174 of 261) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-dft-vdw-corr-1 (190 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp 17.19 OK ( 11.69 sec) evGW_H2O_PBE_default_values.inp 17.47 OK ( 11.43 sec) G0W0_H2O_PBE_GAPW.inp 16.70 OK ( 13.08 sec) G0W0_H2O_PBE0.inp 16.72 OK ( 13.19 sec) G0W0_H2O_PBE0_30_pts.inp 15.61 OK ( 24.33 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp -17.108489005360262 OK ( 12.85 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp -13.191093644220986 OK ( 12.36 sec) G0W0_H2O_PBE_periodic.inp 16.47 OK ( 25.63 sec) G0W0_OH_PBE.inp 11.80 OK ( 20.53 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 7.57 sec) G0W0_OH_PBE_svd.inp 11.80 OK ( 21.11 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-gw-cubic (151 of 261) done in 182.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QMMM/DFTB/regtest (191 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.47 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.70 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.46 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.18 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.20 sec) H2O-32_SPME_res_2.inp -0.589934803323E+00 OK ( 0.16 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.20 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.20 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.56 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.20 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.48 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.21 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.19 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.53 sec) water_IPBV.inp -0.774426618559E+01 OK ( 1.17 sec) water_IPBV_flex.inp -0.642809999235E+01 OK ( 1.00 sec) sod.inp 0.119421504330E+02 OK ( 0.42 sec) sod2.inp 0.119421504330E+02 OK ( 0.51 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 1.68 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 1.74 sec) nacl_wat.inp -0.911029622425E+01 OK ( 4.35 sec) H2O-ST_debug.inp 0.0000019781 OK ( 7.88 sec) H2O-32_SPME_fixed_clv.inp -0.802202744327E-04 OK ( 0.72 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 ( 8.45 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 1.58 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/Fist/regtest-2 (178 of 261) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QMMM/xTB/regtest (192 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2137075651 OK ( 16.91 sec) si8_lsd_broy_wc_list.inp 992.1693045724 OK ( 17.60 sec) si8_lsd_broy_wc_list_rst.inp 991.9475823794 OK ( 16.79 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 17.68 sec) c8_kerker.inp -44.11857062837819 OK ( 4.09 sec) c8_pmix.inp -43.56688833744317 OK ( 4.44 sec) c8_pmix_gapw.inp -41.11266625407765 OK ( 5.83 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-gpw-6-3 (172 of 261) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-gpw-9 (193 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/SE/regtest-4 4ring1.inp -596.99320489678928 OK ( 5.28 sec) 4ring2.inp -596.99253725671076 OK ( 5.33 sec) 5ring1.inp -747.21035426295612 OK ( 5.09 sec) 5ring2.inp -747.21035426295532 OK ( 4.85 sec) 5ring3.inp -747.20965558444891 OK ( 5.23 sec) 6ring1.inp -896.90110401255515 OK ( 5.27 sec) 6ring2.inp -896.90118006226976 OK ( 5.20 sec) 6ring3.inp -896.90058084917609 OK ( 5.11 sec) 6ring4.inp -896.90057395786198 OK ( 4.92 sec) 6ring5.inp -896.90289382793378 OK ( 5.03 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/SE/regtest-4 (179 of 261) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QMMM/QS/regtest-gapw (194 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 6.38 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 6.36 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 4.01 sec) o2-gapw-uks-1.inp 0.754484E+03 OK ( 15.30 sec) o2-gapw-uks-3.inp 0.106838E+04 OK ( 15.92 sec) o2-gapw-uks-4.inp 0.766312E+03 OK ( 9.29 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-nmr-5 (180 of 261) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-cdft-4-1 (195 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260922 OK ( 4.58 sec) 2gly_IT-NEB-CV.inp -1.78745287537345 OK ( 7.10 sec) 2gly_IT-NEB-CV-res.inp -1.79824935491079 OK ( 3.05 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379294812391 OK ( 14.37 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84437025700254 OK ( 12.98 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/NEB/regtest-4 (185 of 261) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QMMM/QS/regtest-4 (196 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.19 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.22 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.20 sec) wdimmc_nonscc.inp -4.10169797261566 OK ( 0.22 sec) epc_1.inp -4.07357205844602 OK ( 0.28 sec) epc_2.inp -4.07355023693330 OK ( 0.17 sec) epc_3.inp -4.10500910796087 OK ( 0.26 sec) epc_4.inp -4.07358020377115 OK ( 0.40 sec) fdeb_1.inp - OK ( 2.53 sec) fdeb_2.inp - OK ( 2.60 sec) fdeb_3.inp - OK ( 2.17 sec) fdeb_4.inp - OK ( 3.00 sec) fdeb_5.inp - OK ( 2.12 sec) fdeb_6.inp - OK ( 3.20 sec) fdeb_7.inp - OK ( 4.45 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QMMM/DFTB/regtest (191 of 261) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/TMC/regtest (197 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117669215 OK ( 1.03 sec) h2o_ot_chol_diis_1.inp -17.13847256795214 OK ( 1.02 sec) h2o_ot_lwdn_1.inp -17.09607220197871 OK ( 1.06 sec) h2o_ot_lwdn_diis_1.inp -17.13832134601360 OK ( 1.41 sec) o2_ot_chol_1.inp -31.70785812513002 OK ( 1.15 sec) o2_ot_chol_diis_1.inp -31.82229826058755 OK ( 1.46 sec) o2_ot_lwdn_1.inp -31.70373819277882 OK ( 1.11 sec) o2_ot_lwdn_diis_1.inp -31.81621403029243 OK ( 1.56 sec) h2o_ot_precond_2.inp -15.99989407904090 OK ( 0.39 sec) h2o_ot_precond_3.inp -15.99989407904090 OK ( 0.40 sec) h2o_ot_precond_5.inp -15.99918948167220 OK ( 0.44 sec) h2o_ot_precond_6.inp -15.99918948167220 OK ( 0.47 sec) h2o_ot_precond_7.inp -15.97103079420187 OK ( 0.46 sec) h2o_ot_precond_8.inp -15.97103079420187 OK ( 0.46 sec) h2o_ot_precond_10.inp -16.03148125390910 OK ( 0.45 sec) h2o_ot_precond_11.inp -16.03148125390910 OK ( 0.43 sec) no_ot_precond_2.inp -24.42342773822932 OK ( 0.54 sec) no_ot_precond_3.inp -24.42342773822932 OK ( 0.51 sec) no_ot_precond_5.inp -24.52785846600639 OK ( 0.64 sec) no_ot_precond_6.inp -24.52785846600639 OK ( 0.48 sec) no_ot_precond_7.inp -24.50843741735970 OK ( 0.64 sec) no_ot_precond_8.inp -24.50843741735970 OK ( 0.64 sec) no_ot_precond_10.inp -24.51330398781535 OK ( 0.62 sec) no_ot_precond_11.inp -24.51330398781535 OK ( 0.58 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-ot-refine-2 (188 of 261) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/Fist/regtest-1-1 (198 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641519601 OK ( 1.15 sec) htest_2.inp -17.14603641519601 OK ( 1.07 sec) htest_3.inp -17.14603641519601 OK ( 1.35 sec) htest_4.inp -17.14603641519601 OK ( 1.18 sec) htest_5.inp -17.14603641519601 OK ( 1.26 sec) htest_6.inp -17.14603641519601 OK ( 1.68 sec) htest_7.inp -17.13771713041178 OK ( 1.57 sec) htest_8.inp -17.13771713041178 OK ( 1.63 sec) htest_9.inp -17.13771713041178 OK ( 1.96 sec) hlsd_1.inp -16.81101156813314 OK ( 2.38 sec) hlsd_2.inp -16.81101156813314 OK ( 2.76 sec) hlsd_3.inp -16.81101156813314 OK ( 2.23 sec) hlsd_4.inp -16.81101156813314 OK ( 2.40 sec) hlsd_5.inp -16.81101156813314 OK ( 2.73 sec) hlsd_6.inp -16.80070757658133 OK ( 2.96 sec) hlsd_7.inp -16.80070757658133 OK ( 3.17 sec) hlsd_8.inp -16.80070757658133 OK ( 3.72 sec) hlsd_9.inp -16.80070757658133 OK ( 3.47 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-hirshfeld (183 of 261) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-chi-1 (199 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.34 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.32 sec) wdimmc_scc.inp -5.76659939309740 OK ( 0.33 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 0.33 sec) epc_1.inp -5.77019903377017 OK ( 0.41 sec) epc_2.inp -5.77017237051011 OK ( 0.34 sec) epc_3.inp -5.77019903377017 OK ( 0.40 sec) epc_4.inp -5.77021119370205 OK ( 0.50 sec) fdeb_1.inp - OK ( 2.66 sec) fdeb_2.inp - OK ( 2.63 sec) fdeb_3.inp - OK ( 2.33 sec) fdeb_4.inp - OK ( 3.21 sec) fdeb_5.inp - OK ( 2.43 sec) fdeb_6.inp - OK ( 3.51 sec) fdeb_7.inp - OK ( 4.79 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QMMM/xTB/regtest (192 of 261) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/Fist/regtest-14 (200 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976297 OK ( 11.76 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976297 OK ( 12.61 sec) Cu-H2-qmmm-image-2.inp -1.15440438005054 OK ( 11.82 sec) Cu-H2-qmmm-image-3.inp -1.11673069976316 OK ( 18.71 sec) Cu-H2-qmmm-image-4.inp -1.11520145054562 OK ( 4.19 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/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-2020-05-22_19-04-16/tests/Fist/regtest-10 (201 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/TMC/regtest TMC_walltime.inp 0.71136711932820296 OK ( 2.04 sec) TMC_1pot_H2ONH4.inp 0.20328768924022117 OK ( 0.20 sec) TMC_prot_reorder.inp 4.7761910846989535 OK ( 1.82 sec) TMC_atom_swap_test.inp 0.84895905876093902 OK ( 0.51 sec) TMC_PT.inp 0.55029051152245489 OK ( 0.29 sec) TMC_NPT.inp 4.4183527090890706 OK ( 0.59 sec) TMC_NPT_2pot.inp 4.7682876287348019 OK ( 1.60 sec) TMC_NPT_2pot_2.inp 4.7658426157334564 OK ( 1.60 sec) TMC_NPT_2pot_PT.inp 4.7855708318741730 OK ( 0.80 sec) TMC_sub_box.inp - OK ( 1.40 sec) TMC_test_restart_0.inp 0.56475525941138938 OK ( 0.13 sec) TMC_test_restart_1.inp 0.55218050338752289 OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/TMC/regtest (197 of 261) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-ot-refine (202 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429590407 OK ( 38.25 sec) input_shell.inp -178.836492433145310 OK ( 38.30 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QMMM/QS/regtest-shell-pol (181 of 261) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-cdft-1 (203 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052111189 OK ( 9.17 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.79 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.14 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.19 sec) dftd2_t4.inp -0.02785607360072 OK ( 5.88 sec) dftd3_t1.inp -0.00147685198763 OK ( 1.01 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.29 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.98 sec) dftd3src1.inp -0.02610167828267 OK ( 9.22 sec) dftd3src2.inp -0.01190472610032 OK ( 22.96 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-dft-vdw-corr-1 (190 of 261) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QMMM/SE/regtest_2 (204 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.38 sec) pot_input.inp 0.427871243040E-01 OK ( 0.09 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.14 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.12 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.13 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.13 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.15 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.13 sec) gmax.inp -0.108299222629E+01 OK ( 0.21 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.23 sec) argon_muc.inp -0.417066334171E+00 OK ( 1.68 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 1.65 sec) argon.inp -0.211229963864E+00 OK ( 1.34 sec) argon_npt.inp -0.205974024480E+00 OK ( 1.51 sec) water_1.inp 0.374760458659E-02 OK ( 2.04 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.31 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.28 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.25 sec) water_2.inp 0.268336530288E-02 OK ( 2.02 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 2.03 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/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-2020-05-22_19-04-16/tests/QS/regtest-mp2-1 (205 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390001E+02 OK ( 53.69 sec) acid_water_meta.inp -79.84585655596852 OK ( 15.61 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-meta (186 of 261) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-gapw-2 (206 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.432163E-02 OK ( 12.87 sec) LiH-stress-lda-uks.inp -5.413E-02 OK ( 16.42 sec) LiH-stress-pbe-rks.inp 3.105924E-01 OK ( 16.61 sec) LiH-stress-pbe-uks.inp 1.151E-01 OK ( 22.94 sec) SiC-stress-pbe-nlcc.inp -1.846324E+01 OK ( 10.63 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-stress (182 of 261) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QMMM/QS/regtest-2-erf (207 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612482376 OK ( 44.50 sec) H2O-02.inp -17.157097357547663 OK ( 24.70 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-mp2-2 (187 of 261) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-md-lgvregion (208 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 1.44 sec) argon-nose.inp -0.169562375558E+00 OK ( 1.64 sec) argon-csvr.inp -0.170032262039E+00 OK ( 1.45 sec) argon-gle.inp -0.178882251343E+00 OK ( 1.63 sec) argon-gle_r.inp -0.170320310331E+00 OK ( 1.57 sec) water_mm3.inp 0.003534941656640 OK ( 0.02 sec) lamol.inp 0.734695738723E+00 OK ( 4.01 sec) imp_test_11.inp 0.804574647188983 OK ( 0.05 sec) imp_test_12.inp 0.804574647188983 OK ( 0.18 sec) imp_test_21.inp 0.804574647188983 OK ( 0.05 sec) imp_test_22.inp 0.804574647188983 OK ( 0.04 sec) opbend_test.inp 3.691532536434223 OK ( 0.08 sec) 11_exvdw_12_exei.inp 1.750198649929873 OK ( 0.07 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.07 sec) 12_exvdw_12_exei.inp 1.313453412771051 OK ( 0.06 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 ( 0.04 sec) 12_exvdw_12_exei_list_2_c.inp 1.750198649929873 OK ( 0.05 sec) 12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.07 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.04 sec) ignore.inp -0.911636536623E-06 OK ( 0.16 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/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-2020-05-22_19-04-16/tests/QMMM/QS/regtest-2-swave (209 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.541352 OK ( 26.27 sec) H2-vib_tc.inp -5.75138548 OK ( 25.37 sec) H2O-2.inp -17.14619644944913 OK ( 2.78 sec) H2O-3.inp -17.14553123442894 OK ( 3.01 sec) H2O-4.inp -17.14677584577026 OK ( 2.77 sec) ZrO.inp -62.20520122490130 OK ( 2.87 sec) Ar-12.inp -21.04251999575907 OK ( 2.25 sec) Ar-13.inp -21.12624107439709 OK ( 2.13 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/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-2020-05-22_19-04-16/tests/Fist/regtest-8 (210 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615065 OK ( 4.95 sec) HeH-cdft-secant.inp -2.43380161366981 OK ( 7.09 sec) HeH-cdft-broyden-bt1.inp -2.43247404298179 OK ( 11.52 sec) HeH-cdft-broyden-bt2.inp -2.43226496743108 OK ( 11.56 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270788889803 OK ( 8.04 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/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-2020-05-22_19-04-16/tests/QS/regtest-cdft-2 (211 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10962552566760 OK ( 36.58 sec) C2H4_GRRM.inp -13.92453880694740 OK ( 0.84 sec) h2o_GRRM.inp 1465.664690 OK ( 3.96 sec) C2H4_frozen_GRRM.inp -13.92453880694740 OK ( 0.93 sec) h2o_frozen_GRRM.inp 872.278455 OK ( 2.87 sec) C2H4_SCINE.inp -13.13721155240699 OK ( 1.12 sec) h2o_SCINE.inp 1465.664690 OK ( 3.94 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/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-2020-05-22_19-04-16/tests/QS/regtest-almo-eda (212 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741138 OK ( 6.75 sec) crys_per_qmmm_anal.inp -0.03306937253957 OK ( 6.55 sec) crys_per_qmmm_spln.inp -0.03306936689264 OK ( 6.75 sec) crys_per_qmmm_none.inp -0.08375440741161 OK ( 3.59 sec) acn-qmmm-re.inp -14.78512402428201 OK ( 2.12 sec) acn-conn-1.inp -291.98859131181922 OK ( 8.01 sec) wat_nacl.inp -16.691503876246991 OK ( 6.78 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/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-2020-05-22_19-04-16/tests/Fist/regtest-gauss (213 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/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 ( 0.27 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.24 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.30 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.34 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.23 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 1.43 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 1.38 sec) nh3-meta-2.inp 0.646119453310E-02 OK ( 1.48 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 1.44 sec) nh3-meta-4.inp 0.152944525815E-01 OK ( 2.62 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 2.67 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 2.74 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.54 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 1.46 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 1.50 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 1.38 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/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-2020-05-22_19-04-16/tests/SE/regtest-3-3 (214 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 7.19 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 6.77 sec) O2-uks-chi-gpw-1.inp 0.102373E+03 OK ( 16.13 sec) O2-uks-chi-gpw-2.inp 0.102373E+03 OK ( 15.30 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-chi-1 (199 of 261) done in 49.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046728102 OK ( 9.10 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973526 OK ( 9.38 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475010 OK ( 26.57 sec) H2O-qmmm-hfx.inp -0.176043379384E+02 OK ( 12.82 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QMMM/QS/regtest-gapw (194 of 261) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-epr-2 (215 of 261) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-ot-1-vib (216 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830623747 OK ( 2.14 sec) h2o_ot_refine_2.inp -17.09533893327905 OK ( 2.12 sec) h2o_ot_refine_diis_1.inp -17.16034285286430 OK ( 2.45 sec) h2o_ot_refine_diis_2.inp -17.13286784415029 OK ( 2.49 sec) o2_ot_refine_1.inp -31.50322326962600 OK ( 3.63 sec) o2_ot_refine_2.inp -31.29867256671335 OK ( 3.40 sec) o2_ot_refine_diis_1.inp -31.68975974949756 OK ( 3.99 sec) o2_ot_refine_diis_2.inp -31.26277230138910 OK ( 3.95 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 3.51 sec) o2_ot_refine_roks.inp -31.23722653728790 OK ( 3.38 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-ot-refine (202 of 261) done in 38.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 1.61 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 1.70 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 1.69 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 1.59 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 1.11 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 1.72 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 1.37 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 1.58 sec) Si_tersoff_qmmm.inp -3418.06809308970514 OK ( 11.96 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QMMM/SE/regtest_2 (204 of 261) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-elpa-qr (217 of 261) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-all-electron (218 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/Fist/regtest-gauss gsscs-gsscs.inp -0.157193249321371 OK ( 0.03 sec) gss-gsscs.inp -0.178953914220066 OK ( 0.02 sec) gss-gss.inp -0.141427140569007 OK ( 0.03 sec) gss-pntcs.inp -0.166636417376163 OK ( 0.03 sec) pntcs-gsscs.inp -0.206348926910702 OK ( 0.02 sec) pntcs-pntcs.inp -0.202570939121215 OK ( 0.04 sec) pnt-gsscs.inp -0.213789292944910 OK ( 0.03 sec) pnt-gss.inp -0.191065289715061 OK ( 0.02 sec) pnt-pntcs.inp -0.206857725628395 OK ( 0.03 sec) pnt-pnt.inp -0.205901899421172 OK ( 0.03 sec) gcd.gcd.inp -0.237489897094127 OK ( 0.02 sec) gcd.pcd.inp -0.210803365501400 OK ( 0.03 sec) gc_.gcd.inp -0.195304427242750 OK ( 0.04 sec) gc_.gq_.inp -0.240496263356152 OK ( 0.04 sec) gc_.pcd.inp -0.186788602367862 OK ( 0.04 sec) g_d.g_d.inp 0.002890736790409 OK ( 0.04 sec) g_d.p_d.inp 0.001676117356686 OK ( 0.03 sec) pcd.gcd.inp -0.210803365501400 OK ( 0.02 sec) pcd.pcd.inp -0.247802765044786 OK ( 0.04 sec) pc_.gcd.inp -0.186788602367862 OK ( 0.02 sec) pc_.gq_.inp -0.212546527552354 OK ( 0.04 sec) pc_.pcd.inp -0.190337985083343 OK ( 0.04 sec) pc_.pq_.inp -0.251871329336476 OK ( 0.03 sec) p_d.g_d.inp 0.001676117356686 OK ( 0.03 sec) p_d.p_d.inp 0.003912081049702 OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/Fist/regtest-gauss (213 of 261) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-hybrid-1 (219 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668718 OK ( 7.10 sec) water-cdft-1.inp 7.980507208154 OK ( 1.09 sec) water-cdft-2.inp 7.980507208154 OK ( 1.14 sec) water-cdft-3.inp 7.980507208154 OK ( 1.21 sec) water-cdft-4.inp 7.980507208154 OK ( 1.24 sec) water-cdft-5.inp 7.980507208154 OK ( 1.10 sec) water-cdft-6.inp 7.980507208154 OK ( 1.25 sec) water-cdft-9.inp 9.993315307080 OK ( 15.94 sec) water-cdft-7.inp 7.895327942825 OK ( 1.22 sec) water-cdft-8.inp 7.980463707323 OK ( 1.28 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-cdft-1 (203 of 261) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/FARMING/regtest-1 (220 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994162 OK ( 4.05 sec) NO2-ROKS.inp -203.77833570926933 OK ( 9.72 sec) C-levelshift.inp -37.44694658478127 OK ( 4.02 sec) H2-pbe-restart-run.inp -0.60698327541571 OK ( 12.66 sec) H2-pbe-restart-rerun.inp -0.60698327541577 OK ( 3.23 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/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-2020-05-22_19-04-16/tests/TMC/regtest_ana_post_proc (221 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796692 OK ( 0.70 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061196072 OK ( 0.68 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560862246 OK ( 0.72 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633922 OK ( 0.73 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602230406 OK ( 0.76 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653665 OK ( 0.79 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584684 OK ( 0.74 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178600 OK ( 0.74 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069126081 OK ( 0.77 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474165067 OK ( 0.79 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340555361 OK ( 0.80 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093563 OK ( 0.81 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456139047 OK ( 1.07 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773840 OK ( 3.19 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146546 OK ( 3.12 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718382166 OK ( 3.95 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753631510 OK ( 4.37 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QMMM/QS/regtest-2-erf (207 of 261) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/FE/regtest-1 (222 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615065 OK ( 4.41 sec) He+-noconstraint.inp -2.05007934458372 OK ( 0.79 sec) H-noconstraint.inp -0.45734465780296 OK ( 0.93 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.93 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.94 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.92 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.98 sec) HeH-cdft-9.inp 0.000000000000 OK ( 1.08 sec) HeH-cdft-5.inp 0.1451730892977 OK ( 2.31 sec) HeH-cdft-6.inp 0.1451730892977 OK ( 2.58 sec) HeH-cdft-7.inp 0.1451730892977 OK ( 2.64 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.91 sec) HeH-cdft-10.inp 0.000000000000 OK ( 1.11 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-cdft-2 (211 of 261) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/Fist/regtest-9 (223 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 4.86 sec) G87_2.inp -0.145433971013E+01 OK ( 4.72 sec) G96.inp -0.136974966200E+01 OK ( 4.76 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 4.61 sec) water.inp -0.217671791224E-04 OK ( 2.34 sec) water_vel.inp 0.326955141886E-03 OK ( 2.32 sec) water_2.inp 0.210987116850E-02 OK ( 2.26 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/Fist/regtest-8 (210 of 261) done in 31.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130708 OK ( 0.71 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329912 OK ( 0.71 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208430419 OK ( 0.69 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743678 OK ( 0.74 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733719 OK ( 0.78 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918724425 OK ( 0.67 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301942 OK ( 0.73 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786991167 OK ( 0.75 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974590 OK ( 0.81 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888606 OK ( 0.81 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760650 OK ( 0.80 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635717047 OK ( 0.84 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153532482 OK ( 0.87 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491836 OK ( 0.93 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954617378 OK ( 1.15 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259602524 OK ( 1.42 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799581 OK ( 9.43 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QMMM/QS/regtest-2-swave (209 of 261) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-ot-refine-3 (224 of 261) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/Fist/regtest-11 (225 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/TMC/regtest_ana_post_proc TMC_ana_create_traj_without_ana.inp - OK ( 0.63 sec) TMC_ana_density.inp 0.13965929400215982 OK ( 0.10 sec) TMC_ana_G_R.inp 5.1211942058198472E-003 OK ( 0.17 sec) TMC_ana_dip_cl.inp - OK ( 0.10 sec) TMC_ana_deviation.inp 0.76812571375286065 OK ( 0.09 sec) TMC_ana_all.inp 0.76812571375286065 OK ( 0.22 sec) TMC_ana_extend_trajectory.inp - OK ( 0.70 sec) TMC_ana_restart.inp 0.75766069922260437 OK ( 0.19 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/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-2020-05-22_19-04-16/tests/QS/regtest-as (226 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350497029996 OK ( 4.26 sec) langevin_regions-2.inp -34.29678091854694 OK ( 4.46 sec) langevin_regions-3.inp -34.28350497029996 OK ( 4.21 sec) langevin_regions-4.inp -34.28727330165907 OK ( 4.13 sec) langevin_regions-5.inp -34.36743843099323 OK ( 5.84 sec) langevin_regions-6.inp -34.36335813030993 OK ( 5.83 sec) langevin_regions-7.inp -34.37404120268133 OK ( 5.35 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-md-lgvregion (208 of 261) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-rtp-1 (227 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235012410 OK ( 17.42 sec) Li.inp -7.442887463667668 OK ( 27.95 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-mp2-1 (205 of 261) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/Fist/regtest-13 (228 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073055397 OK ( 33.93 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-almo-eda (212 of 261) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-nmr-3 (229 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/FARMING/regtest-1 farming-1.inp - OK ( 1.72 sec) farming-2.inp - OK ( 1.71 sec) farming-3.inp - OK ( 0.93 sec) farming-4.inp - OK ( 1.57 sec) farming-5.inp - OK ( 2.00 sec) farming-6.inp - OK ( 0.81 sec) farming-7.inp - OK ( 1.65 sec) farming-8.inp - OK ( 1.58 sec) farming-9.inp - OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/FARMING/regtest-1 (220 of 261) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/NEB/regtest-2 (230 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377881054 OK ( 4.37 sec) wfn_ex2.inp -636.12635360967431 OK ( 4.28 sec) wfn_ex3.inp -636.12635356502892 OK ( 4.43 sec) wfn_ex4.inp -636.12635359100261 OK ( 5.29 sec) H2O-4.inp -636.04298707892679 OK ( 7.52 sec) LiH.inp 1.045281E+01 OK ( 2.01 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/SE/regtest-3-3 (214 of 261) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-cdft-3-1 (231 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 5.33 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 6.18 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 12.77 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/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-2020-05-22_19-04-16/tests/QS/regtest-mom-1 (232 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.44 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.49 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.42 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.46 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.48 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.43 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.49 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.46 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.47 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.45 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.45 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.46 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.42 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/Fist/regtest-11 (225 of 261) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/NEB/regtest-1 (233 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.80 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.49 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.45 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.79 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.61 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.47 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.80 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.52 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.48 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.58 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.51 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.58 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.54 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/Fist/regtest-9 (223 of 261) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-pao-3 (234 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088575 OK ( 6.84 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104156 OK ( 6.99 sec) H2O-hybrid-pbe0.inp -76.31995335312669 OK ( 6.97 sec) H2O-hybrid-b3lyp.inp -76.37338940401851 OK ( 6.96 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-hybrid-1 (219 of 261) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/optimize_input/regtest-1 (235 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 7.33 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 7.46 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 7.44 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/FE/regtest-1 (222 of 261) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-spin-spin-1 (236 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 18.82 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 8.36 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 10.75 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-epr-2 (215 of 261) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-properties/resp (237 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/Fist/regtest-13 pc-222.inp -0.105177118522E+02 OK ( 11.42 sec) check_ex_14.inp 0.005020140884419 OK ( 0.15 sec) test_ex_14.inp 0.005020140884419 OK ( 0.15 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.18 sec) H2O2_auto_excl.inp 1.344430914415782 OK ( 0.02 sec) H2O2_topo_excl.inp 1.351188670996930 OK ( 0.03 sec) SF6_auto_excl.inp 0.036554090374405 OK ( 0.03 sec) SF6_topo_excl.inp 0.050504879801888 OK ( 0.03 sec) Pt_1H2O_eam_tersoff.inp -0.323317211983553 OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/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-2020-05-22_19-04-16/tests/QS/regtest-nmr-2 (238 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715683763 OK ( 1.50 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715683763 OK ( 1.73 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200232853 OK ( 2.30 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200232853 OK ( 2.23 sec) h2o_ot_refine_3.inp -17.08884672065213 OK ( 0.97 sec) h2o_ot_refine_4.inp -17.11857283464188 OK ( 0.99 sec) o2_ot_refine_3.inp -31.60858514413309 OK ( 1.39 sec) o2_ot_refine_4.inp -31.58768162895743 OK ( 1.13 sec) h2o_ot_precond_1.inp -16.05766867329444 OK ( 0.47 sec) h2o_ot_precond_2.inp -16.06790080254975 OK ( 0.39 sec) h2o_ot_precond_3.inp -16.02559849783370 OK ( 0.51 sec) h2o_ot_precond_4.inp -15.85782186391532 OK ( 0.43 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-ot-refine-3 (224 of 261) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/SE/regtest-3-1 (239 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604388 OK ( 2.65 sec) 2gly_DIIS-NEB.inp -2.62726002521110 OK ( 1.89 sec) 2gly_DIIS-SD-NEB.inp -0.92697352460279 OK ( 1.76 sec) 2gly_DIIS-SD-2.inp -1.06490775790877 OK ( 2.30 sec) 2gly_DIIS-DNEB.inp -1.91989337360661 OK ( 2.27 sec) 2gly_DIIS-SM.inp 1.75820641299357 OK ( 2.12 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/NEB/regtest-2 (230 of 261) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/Fist/regtest-field (240 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.16 sec) driver.inp 0.1072347063760515E+03 OK ( 0.62 sec) driver-restart.inp 0.1076965059321589E+03 OK ( 1.12 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.43 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/optimize_input/regtest-1 (235 of 261) done in 6.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153457 OK ( 1.97 sec) He_pao_initguess_exp.inp -2.888972913350902 OK ( 1.07 sec) He_pao_initguess_fock.inp -2.888972913350902 OK ( 1.06 sec) He_pao_initguess_rotinv.inp -2.888972913350902 OK ( 1.12 sec) He_pao_initguess_gth.inp -2.888972913350902 OK ( 1.09 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-pao-3 (234 of 261) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/FE/regtest-3 (241 of 261) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-optbas (242 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775319 OK ( 2.20 sec) 2gly_CI-NEB.inp -0.18925537289847 OK ( 2.28 sec) 2gly_EB-NEB.inp 49.27319370383144 OK ( 2.12 sec) 2gly_IT-NEB.inp 0.38518828458659 OK ( 1.82 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/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-2020-05-22_19-04-16/tests/QS/regtest-elpa (243 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-elpa H2O-6.inp -17.14603641519601 OK ( 1.15 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-elpa (243 of 261) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-linearscaling (244 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-as h2o.inp -17.12434837130648 OK ( 4.64 sec) be.inp -14.49107600944465 OK ( 20.22 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/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-2020-05-22_19-04-16/tests/SWARM/regtest-glbopt-1 (245 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/Fist/regtest-field efield.inp - OK ( 0.43 sec) dfield.inp - OK ( 0.25 sec) efield_md.inp 0.374760458659E-02 OK ( 1.93 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/Fist/regtest-field (240 of 261) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/TAMC/regtest (246 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555827 OK ( 0.72 sec) H-0.inp -0.319258384771667 OK ( 0.19 sec) H2-0.inp -0.993280881213762 OK ( 0.36 sec) H2.inp -0.037305167769230 OK ( 0.38 sec) H2O-MNDO.inp -12.913048351744973 OK ( 1.55 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/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-2020-05-22_19-04-16/tests/QS (247 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564988 OK ( 4.76 sec) H2plus-rtp-1.inp -0.52809706564988 OK ( 2.04 sec) H2-rtp.inp -0.90223968349591 OK ( 3.16 sec) H2-emd.inp -0.902240019418E+00 OK ( 3.94 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 2.88 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 5.09 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-rtp-1 (227 of 261) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/NEB/regtest-3 (248 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615065 OK ( 4.82 sec) HeH-cdft-state-1.inp 0.048406444545 OK ( 6.51 sec) HeH-cdft-state-2-reversed.inp -1.819391902441 OK ( 6.90 sec) HeH-mixed-cdft-reversed-1.inp 616.641603573678 OK ( 1.85 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/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-2020-05-22_19-04-16/tests/QS/regtest-lsroks (249 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 13.72 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 6.75 sec) no-gapw-nics.inp 0.165144E+05 OK ( 4.22 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-nmr-3 (229 of 261) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QMMM/QS/regtest-lrigpw (250 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 1.51 sec) 2gly_IT-NEB-res.inp 0.38518828458659 OK ( 1.68 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/NEB/regtest-3 (248 of 261) done in 6.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.53 sec) LJ10_minhop_2.inp -0.28422123E-01 OK ( 0.48 sec) LJ10_mincrawl_1.inp -0.28422075E-01 OK ( 2.90 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/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-2020-05-22_19-04-16/tests/FE/regtest-2 (251 of 261) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-fftw (252 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-elpa-qr si128-elpa.inp 0.24150048519605 OK ( 16.08 sec) si128-elpa-qr.inp 0.24150048519605 OK ( 15.74 sec) si128-elpa-qr-unsafe.inp 0.24150048519605 OK ( 15.92 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-elpa-qr (217 of 261) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/Fist/regtest-quip (253 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 5.25 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 3.78 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/FE/regtest-3 (241 of 261) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/ATOM/regtest-libxc (254 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 1.24 sec) CH3OH_periodic.inp 2.456029 OK ( 1.08 sec) graphite.inp -1.073313 OK ( 4.13 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 1.14 sec) graphite_REPEAT.inp 0.006058 OK ( 4.26 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-properties/resp (237 of 261) done in 16.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/Fist/regtest-quip Quip_Cu_LJ.inp 1232949.871903293998912 OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/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-2020-05-22_19-04-16/tests/Fist/regtest-plumed2 (255 of 261) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-sto (256 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 1.40 sec) w3-filter.inp -51.14051793253246 OK ( 4.08 sec) w3-filter-2.inp -78.30555080313511 OK ( 1.42 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-linearscaling (244 of 261) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-ri-laplace-mp2-cubic (257 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/Fist/regtest-plumed2 water.inp -0.000549916245559 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/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-2020-05-22_19-04-16/tests/QS/regtest-dm-ls-scf-4 (258 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 2.44 sec) ch4-gapw-issc-2.inp 0.1124132863262003E+01 OK ( 2.82 sec) no-gapw-issc-1.inp 0.2411285287381441E+03 OK ( 2.78 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 1.56 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 2.27 sec) he-polar-1.inp 0.136258E+02 OK ( 1.10 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/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-2020-05-22_19-04-16/tests/QS/regtest-almo-trustr (259 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-lsroks O2.inp -31.43642997434281 OK ( 6.11 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-lsroks (249 of 261) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-nlmo (260 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/ATOM/regtest-libxc C_tpss_libxc.inp -37.642908568791 OK ( 1.77 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/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-2020-05-22_19-04-16/tests/QS/regtest-hfx-ri (261 of 261) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026097865 OK ( 4.66 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QMMM/QS/regtest-lrigpw (250 of 261) done in 6.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524418272 OK ( 3.16 sec) h2o_pbe_mom_s1.inp -16.95846444426298 OK ( 2.99 sec) h2o_pbe_mom_s2.inp -16.85959056543651 OK ( 3.34 sec) h2o_pbe_mom_s3.inp -16.81975343065703 OK ( 2.95 sec) h2o_pbe_t1.inp -16.96729857610811 OK ( 4.13 sec) h2o_pbe_mom_t2.inp -16.87080862224983 OK ( 2.97 sec) h2o_pbe_mom_t3.inp -16.82720533371021 OK ( 3.05 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-mom-1 (232 of 261) done in 28.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 5.25 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/FE/regtest-2 (251 of 261) done in 6.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-fftw H2-big-1.inp -28.149134408985862 OK ( 5.29 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-fftw (252 of 261) done in 7.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 15.66 sec) he2_bug_disp.inp 0.144732E+03 OK ( 3.38 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-nmr-2 (238 of 261) done in 21.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS C.inp -5.33863059845551 OK ( 13.00 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS (247 of 261) done in 15.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/TAMC/regtest dimer.inp -31.336010764898305 OK ( 16.70 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/TAMC/regtest (246 of 261) done in 19.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-sto H2O_t1.inp -75.65968909946109 OK ( 14.09 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-sto (256 of 261) done in 16.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845323 OK ( 4.46 sec) opt-1.inp -.46916008E+03 OK ( 20.79 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-optbas (242 of 261) done in 28.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.010078 OK ( 5.40 sec) H2O-VIB-MS-INT-2.inp 0.010078 OK ( 5.64 sec) vib-mixed.inp 2160.693948 OK ( 14.34 sec) dip-mixed.inp -17.248506334913031 OK ( 3.76 sec) vib-int-mixed.inp 2284.489403 OK ( 51.30 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-ot-1-vib (216 of 261) done in 85.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705912363 OK ( 1.98 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705912363 OK ( 1.98 sec) H2O-dft-ls-PROOT3.inp -17.031737715859990 OK ( 1.85 sec) H2O-dft-ls-PROOT4.inp -17.031737702677937 OK ( 1.91 sec) H2O-dft-ls-PROOT5.inp -17.031737600352216 OK ( 2.00 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706156235 OK ( 1.69 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706156235 OK ( 1.25 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706156235 OK ( 1.25 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706156161 OK ( 1.25 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706162676 OK ( 1.27 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.031737705912356 OK ( 1.25 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.031737705912363 OK ( 1.22 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.031737706156235 OK ( 1.22 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.031737706156235 OK ( 1.22 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-dm-ls-scf-4 (258 of 261) done in 29.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-nlmo pipek_C6H6.inp 177.2020586603 OK ( 24.66 sec) Si-nlmos.inp 118.5296581662 OK ( 20.81 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-nlmo (260 of 261) done in 47.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp -17.006591086720029 OK ( 14.73 sec) RI_laplace_cubic_MP2_CH3.inp -7.262098964944601 OK ( 16.83 sec) RI_laplace_cubic_MP2_CH3_svd.inp -7.262098964944589 OK ( 16.83 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/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-2020-05-22_19-04-16/tests/QS/regtest-almo-trustr BN-cg.inp -101.701385613578879 OK ( 25.80 sec) FHchain-dogleg.inp -99.282920720495838 OK ( 26.95 sec) water-ionic-md-cauchy.inp -33.942336573062661 OK ( 12.76 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-almo-trustr (259 of 261) done in 68.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.160104846593203 OK ( 11.97 sec) Cubic_RPA_H2O_check_filtering.inp -17.160104846886156 OK ( 12.37 sec) Cubic_RPA_H2O_check_group_sizes.inp -17.157441957458516 OK ( 8.61 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159935899630 OK ( 7.73 sec) Cubic_RPA_CH3.inp -7.414901056475906 OK ( 18.94 sec) Cubic_RPA_H2O_standard_svd.inp -17.160081386948896 OK ( 10.18 sec) RPA_kpoints_H2O.inp -17.384612021187579 OK ( 76.02 sec) RPA_kpoints_H2O_batched.inp -17.384612021187568 OK ( 179.81 sec) RPA_kpoints_from_Gamma_H2O.inp -17.384615079520565 OK ( 21.23 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-rpa-cubic-scaling (167 of 261) done in 353.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-hfx-ri H2O-hfx-coulomb.inp -75.93799524358106 OK ( 7.09 sec) H2O-hfx-identity.inp -75.70775582869017 OK ( 7.35 sec) H2O-hfx-periodic-ri-truncated.inp -66.83226303451181 OK ( 26.59 sec) H2O-hybrid-b3lyp.inp -76.15358900494009 OK ( 1.87 sec) CH-hfx-ri-mo.inp -37.91967383839949 OK ( 1.81 sec) CH-hfx-ri-rho.inp -38.25975340558303 WRONG RESULT TEST 1 CH3-ADMM.inp -7.36918928538303 OK ( 10.68 sec) CH3-hfx-converged.inp -7.21317273075281 OK ( 36.31 sec) Ne-hybrid-periodic-shortrange.inp -772.82989949173873 OK ( 39.64 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/tests/QS/regtest-hfx-ri (261 of 261) done in 154.00 sec -------------------------------------------------------------------------- xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/QS/regtest-hfx-ri/CH-hfx-ri-rho.inp.out : Total energy: : ref = -38.26006228356700 new = -38.25975340558303 relative error : 8.07318282e-06 > numerical tolerance = 1.0E-10 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-05-22_19-04-16 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=245.92, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=89.2595, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=67.1542, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=42.3395, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=25.648, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=13.728, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 1 Number of CORRECT tests 3361 Total number of tests 3362 GREPME 0 1 3361 0 3362 X Summary: correct: 3361 / 3362; wrong: 1; 43min Status: FAILED -------------------------------------------------------------------------- Regtest took 2567.00 seconds. -------------------------------------------------------------------------- Fri May 22 19:47:02 UTC 2020 *************************** testing ended ******************************** Reading tracefile coverage.info Summary coverage rate: lines......: 84.3% (361814 of 429034 lines) functions..: 74.5% (8241 of 11069 functions) branches...: no data found Plot: name="cov", title="Test Coverage", ylabel="Coverage %" PlotPoint: name='lines', plot='cov', label='Lines', y=84.3, yerr=0 PlotPoint: name='funcs', plot='cov', label='Functions', y=74.5, yerr=0 Uploading artifacts... done EndDate: 2020-05-22 19:50:03+00:00