StartDate: 2019-11-20 19:37:48+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: 1763b8f6a6c8390a4258f2945f880db787bf1f57 CommitTime: 2019-11-20 17:35:01 +0100 CommitAuthor: Tiziano Müller CommitSubject: (re-)run updated prettify Trying to pull image cp2k-toolchain-mpich... success :-) Trying to pull image cp2k-coverage-pdbg... success :-) #################### Running Image cp2k-coverage-pdbg #################### ========== Fetching Git Commit ========== CommitSHA: 1763b8f6a6c8390a4258f2945f880db787bf1f57 CommitTime: 2019-11-20 17:35:01 +0100 CommitAuthor: Tiziano Müller CommitSubject: (re-)run updated prettify ========== Running Test ========== ========== Running Regtests ========== Discovering programs ... cd /workspace/cp2k/regtesting/local_coverage/pdbg; /workspace/cp2k/tools/regtesting/do_regtest -quick -arch local_coverage -version pdbg -cp2kdir ../../../ *************************** testing started ****************************** started on Wed Nov 20 19:39:45 UTC 2019 configuration: local_coverage-pdbg regtesting location summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45 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 noreset = reset shard = 1 / 1 skiptest = noskiptest do_unit_test = yes farming = no maxbuildtasks = 32 --------------------------- GIT ------------------------------------------ CommitSHA: 1763b8f6a6c8390a4258f2945f880db787bf1f57 Commmit SHA of submodule in tools/prettify/fprettify: 2b2801bf91dd651c417c232bb891d407bf81085c Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 679566c6a4b67d5484aafe2accd513b8bd9eacd8 Commmit SHA of submodule in exts/dbcsr/modules/tools/fprettify: 8f78aa8d3bcc2948f03bc3158ca8be7afe72f8f7 Commmit SHA of submodule in exts/dbcsr: e4db53ef9f983fcfda72edc747d598935038b77d CommitTime: 2019-11-20 17:35:01 +0100 CommitAuthor: Tiziano Müller CommitAuthorEmail: tiziano.mueller@chem.uzh.ch CommitSubject: (re-)run updated prettify --------------------------- Resource limits ------------------------------ RESOURCE DESCRIPTION SOFT HARD UNITS AS address space limit unlimited unlimited bytes CORE max core file size 0 0 bytes CPU CPU time unlimited unlimited seconds DATA max data size unlimited unlimited bytes FSIZE max file size unlimited unlimited bytes LOCKS max number of file locks held unlimited unlimited locks MEMLOCK max locked-in-memory address space 65536 65536 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 115610 115610 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-8.3.0/bin/gcc CXX = /opt/cp2k-toolchain/install/gcc-8.3.0/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__ELPA -D__LIBPEXSI -D__QUIP -D__PLUMED2 -D__SPGLIB -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 = -ffree-form -std=f2008 -fimplicit-none CFLAGS = -march=native -fno-omit-frame-pointer -g -O1 -coverage -fkeep-static-functions $(PROFOPT) -I'/opt/cp2k-toolchain/install/mpich-3.3/include' -I'/opt/cp2k-toolchain/install/openblas-0.3.6/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-1.14/include' -I'/opt/cp2k-toolchain/install/elpa-2019.05.001/include/elpa-2019.05.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2019.05.001/include/elpa-2019.05.001/elpa' -I'/opt/cp2k-toolchain/install/scotch-6.0.0/include' -I'/opt/cp2k-toolchain/install/parmetis-4.0.3/include' -I'/opt/cp2k-toolchain/install/superlu_dist-5.1.2/include' -I'/opt/cp2k-toolchain/install/pexsi-0.10.2/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -I'/opt/cp2k-toolchain/install/gsl-2.5/include' -I/opt/cp2k-toolchain/install/spglib-1.12.2/include -I/opt/cp2k-toolchain/install/hdf5-1.10.4/include -I'/opt/cp2k-toolchain/install/SpFFT-0.9.8/include' $(DFLAGS) FCFLAGS = -march=native -fno-omit-frame-pointer -g -O1 -coverage -fkeep-static-functions $(PROFOPT) -I'/opt/cp2k-toolchain/install/mpich-3.3/include' -I'/opt/cp2k-toolchain/install/openblas-0.3.6/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-1.14/include' -I'/opt/cp2k-toolchain/install/elpa-2019.05.001/include/elpa-2019.05.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2019.05.001/include/elpa-2019.05.001/elpa' -I'/opt/cp2k-toolchain/install/scotch-6.0.0/include' -I'/opt/cp2k-toolchain/install/parmetis-4.0.3/include' -I'/opt/cp2k-toolchain/install/superlu_dist-5.1.2/include' -I'/opt/cp2k-toolchain/install/pexsi-0.10.2/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -I'/opt/cp2k-toolchain/install/gsl-2.5/include' -I/opt/cp2k-toolchain/install/spglib-1.12.2/include -I/opt/cp2k-toolchain/install/hdf5-1.10.4/include -I'/opt/cp2k-toolchain/install/SpFFT-0.9.8/include' $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) # LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -L'/opt/cp2k-toolchain/install/mpich-3.3/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/mpich-3.3/lib' -L'/opt/cp2k-toolchain/install/openblas-0.3.6/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/openblas-0.3.6/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-1.14/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.14/lib' -L'/opt/cp2k-toolchain/install/scalapack-2.0.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/scalapack-2.0.2/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/parmetis-4.0.3/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/parmetis-4.0.3/lib' -L'/opt/cp2k-toolchain/install/superlu_dist-5.1.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/superlu_dist-5.1.2/lib' -L'/opt/cp2k-toolchain/install/pexsi-0.10.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/pexsi-0.10.2/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/spglib-1.12.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.12.2/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/SpFFT-0.9.8/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/SpFFT-0.9.8/lib' LIBS = -lsymspg -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 -lscalapack -lxsmmf -lxsmm -ldl -lpthread -lsmm_dnn -lxcf03 -lxc -lint2 -lfftw3_mpi -lfftw3 -lmpi -lmpicxx -lopenblas -lstdc++ # FYPPFLAGS = -n --line-marker-format=gfortran5 -------------------------- Build-Tools ----------------------------------- =========== FC (pdbg) =========== mpif90 --version GNU Fortran (GCC) 8.3.0 Copyright (C) 2018 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-8.3.0/bin/gcc --version gcc (GCC) 8.3.0 Copyright (C) 2018 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 2.7.15+ ----------------------- External Modules --------------------------------- DBCSR Version: 2.0.1 (2019-11-15) ---------------------------- 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-2019-11-20_19-39-45/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 (0x00007ffed0184000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.12.2/lib/libsymspg.so.1 (0x00007fde96f60000) libplumed.so => /opt/cp2k-toolchain/install/plumed-2.5.2/lib/libplumed.so (0x00007fde96d59000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007fde96b55000) libstdc++.so.6 => /opt/cp2k-toolchain/install/gcc-8.3.0/lib64/libstdc++.so.6 (0x00007fde967cc000) libz.so.1 => /lib/x86_64-linux-gnu/libz.so.1 (0x00007fde965af000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007fde96390000) libfftw3_mpi.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3_mpi.so.3 (0x00007fde9617b000) libfftw3.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3.so.3 (0x00007fde95ea2000) libmpi.so.12 => /opt/cp2k-toolchain/install/mpich-3.3/lib/libmpi.so.12 (0x00007fde9594b000) libmpicxx.so.12 => /opt/cp2k-toolchain/install/mpich-3.3/lib/libmpicxx.so.12 (0x00007fde95728000) libopenblas.so.0 => /opt/cp2k-toolchain/install/openblas-0.3.6/lib/libopenblas.so.0 (0x00007fde94996000) libmpifort.so.12 => /opt/cp2k-toolchain/install/mpich-3.3/lib/libmpifort.so.12 (0x00007fde94757000) libgfortran.so.5 => /opt/cp2k-toolchain/install/gcc-8.3.0/lib64/libgfortran.so.5 (0x00007fde942e8000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007fde93f4a000) libgcc_s.so.1 => /opt/cp2k-toolchain/install/gcc-8.3.0/lib64/libgcc_s.so.1 (0x00007fde93d32000) libquadmath.so.0 => /opt/cp2k-toolchain/install/gcc-8.3.0/lib64/libquadmath.so.0 (0x00007fde93af2000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007fde93701000) /lib64/ld-linux-x86-64.so.2 (0x00007fde971ab000) libplumedKernel.so => /opt/cp2k-toolchain/install/plumed-2.5.2/lib/libplumedKernel.so (0x00007fde92ce3000) librt.so.1 => /lib/x86_64-linux-gnu/librt.so.1 (0x00007fde92adb000) libgomp.so.1 => /opt/cp2k-toolchain/install/gcc-8.3.0/lib64/libgomp.so.1 (0x00007fde928ac000) -------------------------------------------------------------------------- Copying tests into working directory ... Inside Docker, using normal copy ... done! CP2K supports: cp2kflags: libint fftw3 libxc pexsi elpa parallel mpi3 scalapack quip smm_dnn smm xsmm plumed2 no_abort spglib Skipping SIRIUS/regtest-1 : missing required feature : 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-2019-11-20_19-39-45/test/UNIT/libcp2k_unittest (1 of 248) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-sos-mp2-lr (2 of 248) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-rpa-lr (3 of 248) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-mp2-lr (4 of 248) Missing file TEST_FILES_RESET in QS/regtest-xastdp ? Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-xastdp (5 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/UNIT/libcp2k_unittest (1 of 248) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-negf (6 of 248) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-negf-fft (7 of 248) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-ri-rpa-axk (8 of 248) Missing file TEST_FILES_RESET in QS/regtest-ri-rpa-rse ? Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-ri-rpa-rse (9 of 248) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-cdft-hirshfeld-2 (10 of 248) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-cdft-hirshfeld (11 of 248) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-embed (12 of 248) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-pod (13 of 248) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-debug (14 of 248) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-cdft-diag (15 of 248) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/xTB/regtest-1 (16 of 248) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/xTB/regtest-2 (17 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615058 OK ( 2.49 sec) He+-noconstraint.inp -2.05007934458371 OK ( 0.72 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.75 sec) HeH-cdft-1.inp 1.135281644087 OK ( 0.48 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.47 sec) HeH-cdft-3.inp 1.197176227553 OK ( 0.54 sec) HeH-cdft-4.inp 1.567706385954 OK ( 0.64 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-cdft-hirshfeld (11 of 248) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/xTB/regtest-3 (18 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-cdft-hirshfeld-2 HeH-noconstraint.inp -3.01067446615057 OK ( 2.37 sec) HeH-cdft-state-1.inp 0.161058337228 OK ( 1.39 sec) HeH-cdft-state-2.inp 1.849710970222 OK ( 2.73 sec) HeH-mixed-cdft-1.inp 204.357138289171 OK ( 0.80 sec) HeH-mixed-cdft-2.inp 154.149819064046 OK ( 0.99 sec) HeH-mixed-cdft-3.inp -2.80477609770105 OK ( 0.78 sec) HeH-mixed-cdft-8.inp 204.357138289171 OK ( 0.69 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-cdft-hirshfeld-2 (10 of 248) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/xTB/regtest-4 (19 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757775048 OK ( 12.16 sec) Cubic_RPA_RSE_H2.inp -1.174786326067126 OK ( 3.69 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-ri-rpa-rse (9 of 248) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/xTB/regtest-5 (20 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.857443585463724 OK ( 9.62 sec) H2O-sos-mp2-lr.inp -16.857441132448272 OK ( 9.22 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-sos-mp2-lr (2 of 248) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-almo-strong (21 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507411405576 OK ( 11.74 sec) RPA_AXK_H2O_svd.inp -17.230359328501230 OK ( 11.56 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-ri-rpa-axk (8 of 248) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-elpa-2 (22 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-elpa-2 H2O-elpa-redistribute.inp -16.973327967225575 OK ( 0.51 sec) H2O-elpa-redistribute-forced.inp -16.973327967225575 OK ( 0.58 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-elpa-2 (22 of 248) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-cdft-5 (23 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327563711 OK ( 1.80 sec) H2O-32-xtb-ls-2.inp -46.150675466684639 OK ( 0.54 sec) H2O-32-xtb-ls-3.inp -92.315985245115897 OK ( 0.72 sec) H2O-32-xtb-ls-4.inp -92.315984055511180 OK ( 0.95 sec) H2O-32-xtb-ls-5.inp -92.315984901303722 OK ( 0.91 sec) H2O-32-xtb-ls-6.inp -92.315984055511180 OK ( 0.78 sec) H2O-32-xtb-ls-7.inp -92.315984880743031 OK ( 0.85 sec) H2O-32-xtb-ls-8.inp -92.315984904028056 OK ( 0.81 sec) H2O-xtb-tc2-1.inp -92.315984177974642 OK ( 0.84 sec) H2O-xtb-tc2-2.inp -92.315984177974840 OK ( 0.83 sec) H2O-32-xtb-trs4.inp -46.150675498716296 OK ( 0.50 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498716296 OK ( 0.52 sec) h2o_vib.inp 1465.664690 OK ( 1.78 sec) tmol.inp -41.908538858132452 OK ( 1.05 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/xTB/regtest-4 (19 of 248) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Pimd/regtest-1 (24 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.841610556455645 OK ( 7.41 sec) H2O-ri-rpa-lr-mme.inp -16.851159582018880 OK ( 4.37 sec) H2O-rpa-axk-lr.inp -16.821962587951266 OK ( 9.84 sec) H2O-rpa-cubic-lr.inp -16.857667058995396 OK ( 9.50 sec) H2O-rpa-cubic-lr-mme.inp -16.857667482754046 OK ( 4.78 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-rpa-lr (3 of 248) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Pimd/regtest-2 (25 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-negf li_chain.inp - OK ( 46.60 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-negf (6 of 248) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-mp2-grad (26 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373265900 OK ( 8.93 sec) H2O-mp2-gpw-lr.inp -16.958144318765044 OK ( 4.94 sec) H2O-ri-mp2-lr.inp -16.856159463911254 OK ( 5.85 sec) H2O-ri-mp2-lr-mme.inp -16.856287095033288 OK ( 27.12 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-mp2-lr (4 of 248) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-kp-2 (27 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 54.12 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-negf-fft (7 of 248) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-pao-2 (28 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102482 OK ( 1.16 sec) He2H-cdft-state-1a.inp 1.594524947126 OK ( 2.31 sec) He2H-cdft-state-1b.inp 0.515235783270 OK ( 4.36 sec) He2H-cdft-state-2a.inp 1.994632273718 OK ( 4.01 sec) He2H-cdft-state-2b.inp 1.852668458844 OK ( 1.89 sec) He2H-mixed-cdft-1.inp -6.84813719584018 OK ( 1.66 sec) He2H-mixed-cdft-2.inp -7.90368524009342 OK ( 1.49 sec) He2H-mixed-cdft-3.inp -5.78009324694212 OK ( 1.16 sec) He2H-mixed-cdft-4.inp -6.73674733862834 OK ( 6.43 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-cdft-5 (23 of 248) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-tddfpt-2 (29 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/xTB/regtest-3 NdF3.inp -16.30904020314353 OK ( 0.23 sec) h2o_rtp.inp -5.76549019125161 OK ( 8.18 sec) h2o_emd.inp -5.76683221361977 OK ( 3.69 sec) si8_wan.inp -14.36403406798004 OK ( 2.05 sec) si_kp.inp -14.75266668089120 OK ( 3.76 sec) tmol.inp -41.90853885813242 OK ( 1.02 sec) ch2o.inp -7.84456570305607 OK ( 0.37 sec) ch2o_print.inp -7.84456570305607 OK ( 0.44 sec) ch2o_cube.inp -7.84456570305608 OK ( 1.16 sec) ch2o_dens.inp -7.84456570305608 OK ( 1.69 sec) ch2o_loc.inp -13.55045387785780 OK ( 1.16 sec) ch2o_mos.inp -7.84456570305608 OK ( 0.78 sec) si_print.inp -14.75266668088220 OK ( 3.65 sec) si_band.inp -14.75266668088220 OK ( 2.60 sec) H2O-geo-pdos.inp -5.76984102059289 OK ( 0.35 sec) graphite-stm.inp -7.91352193418525 OK ( 6.18 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/xTB/regtest-3 (18 of 248) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-p-efield (30 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010512329 OK ( 1.29 sec) H2O-field-gopt-lsd.inp -5.76960970105321 OK ( 4.10 sec) H2O-field.inp - OK ( 8.87 sec) H2O-field-lsd.inp -5.76948986139990 OK ( 1.09 sec) HF-field.inp -5.62817044142931 OK ( 2.54 sec) HF-field-gopt.inp -5.66007154686068 OK ( 0.86 sec) HF-field-debug.inp - OK ( 12.06 sec) HF-dfilter-debug.inp - OK ( 6.40 sec) HF-dfield-gopt.inp -5.66113975866984 OK ( 2.91 sec) HF-dfield.inp -5.66099020967573 OK ( 0.97 sec) HF-dfield-debug.inp - OK ( 6.86 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.21 sec) HF-loc-field-gopt.inp -5.66976248345485 OK ( 1.18 sec) HF-loc-field-debug.inp - OK ( 1.41 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/xTB/regtest-2 (17 of 248) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-mp2-stress (31 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-almo-strong atomic-water.inp -33.939454719891778 OK ( 13.19 sec) bn.inp -50.599959228858140 OK ( 15.25 sec) BNH2-sheet.inp -13.641848381243719 OK ( 15.69 sec) FH-chain.strong.inp -98.638850796080732 OK ( 2.98 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-almo-strong (21 of 248) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-ri-rpa (32 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/xTB/regtest-1 ch2o.inp -7.84456570296342 OK ( 1.25 sec) ch2o_geo.inp -7.84652942485170 OK ( 0.43 sec) ch2o_lsd.inp -7.19650182424155 OK ( 2.06 sec) ch2o_smear.inp -7.19650182424154 OK ( 1.81 sec) tmol.inp -41.90853885813242 OK ( 0.89 sec) h2.inp -1.03458111733093 OK ( 0.48 sec) h2o-md.inp -185.14802701318169 OK ( 11.44 sec) h2o_str.inp -5.76547341028093 OK ( 5.08 sec) h2o-atprop.inp -185.16704903931216 OK ( 11.61 sec) h2o-atprop0.inp -187.45499307089003 OK ( 1.56 sec) si_geo.inp -14.55678348854956 OK ( 2.18 sec) si_kp.inp -14.75431646498810 OK ( 29.82 sec) h2o_dimer.inp -11.54506384130837 OK ( 1.56 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/xTB/regtest-1 (16 of 248) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-kg (33 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071195 OK ( 31.22 sec) ice.inp -46.31849039679943 OK ( 10.01 sec) ice2.inp -46.30633640977952 OK ( 22.73 sec) Ru_geo.inp -7.01246011345941 OK ( 17.73 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/xTB/regtest-5 (20 of 248) done in 85.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-mp2-stress H2O_stress_an.inp -6.50935640E+00 OK ( 7.64 sec) H2O_stress_numdiag_mme.inp 7.69739704E-02 OK ( 8.31 sec) H2_stress_num.inp -3.92969741E+00 OK ( 8.84 sec) H2_stress_num_mme.inp -1.10026734E+00 OK ( 7.03 sec) CH3_stress_an.inp 1.66383004E+01 OK ( 10.25 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-mp2-stress (31 of 248) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-gpw-8 (35 of 248) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-gpw-4 (34 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846815 OK ( 2.72 sec) He2-cdft-diag-1.inp -4.526329437291807 OK ( 3.21 sec) He2-cdft-diag-2.inp -4.526329530761156 OK ( 2.95 sec) He2-mixed-cdft-diag-1.inp 444.493157682008 OK ( 1.93 sec) He2-mixed-cdft-diag-2.inp 0.120864933677 OK ( 1.98 sec) He2-mixed-cdft-diag-3.inp 444.493471275986 OK ( 1.92 sec) He2-mixed-cdft-diag-5.inp 444.493471275986 OK ( 2.15 sec) He2-mixed-cdft-diag-6.inp 34.273313989933 OK ( 2.00 sec) He2-mixed-cdft-diag-7.inp 535.869873289154 OK ( 2.01 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112408589 OK ( 3.08 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417558773 OK ( 2.83 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790128880 OK ( 1.99 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224519970 OK ( 17.45 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492480 OK ( 16.00 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075420277 OK ( 21.99 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550177598 OK ( 20.81 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401461 OK ( 11.12 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-cdft-diag (15 of 248) done in 126.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-gpw-2-3 (36 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766973106034524 OK ( 10.94 sec) H2O_grad_gpw.inp -16.990049509892927 OK ( 10.76 sec) H2_H2_no_freeHFX.inp -2.307711033963855 OK ( 5.25 sec) O2_dyn.inp -31.519145469519415 OK ( 6.57 sec) O2_dyn_mme.inp 0.50585916 OK ( 14.62 sec) CH_dyn_screen.inp -5.700371305153680 OK ( 8.15 sec) MOM_MP2_geoopt.inp -13.969020179166604 OK ( 8.99 sec) H2O_MD_mme.inp -17.056807611794607 OK ( 15.15 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-mp2-grad (26 of 248) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-sccs-3 (37 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-xastdp Ne-LDA-extRI_XAS.inp 833.277232 OK ( 36.39 sec) Ne-LDA-e_range.inp 829.640328 OK ( 2.20 sec) H2O-B3LYP-full.inp 519.570612 OK ( 9.00 sec) H2O-B3LYP-full-restart.inp - OK ( 1.18 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 11.73 sec) Ne-pbc-shortrange.inp 890.494623 OK ( 4.41 sec) Ne-pbc-truncated.inp 890.773794 OK ( 5.14 sec) SiH4-PBE0-admm-pseudo.inp 146.188189 OK ( 23.78 sec) CH3-PBE-uks.inp 265.243216 OK ( 25.68 sec) Ar-HF-2p-SOC-rcs.inp 261.348884 OK ( 5.31 sec) Ar-HF-2p-SOC-os.inp 261.347343 OK ( 5.98 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-xastdp (5 of 248) done in 137.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-gpw-5 (38 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596212969 OK ( 17.36 sec) hellium-pbe-4A.inp -4.96152027219955 OK ( 33.90 sec) hellium-pbe-5A.inp -4.96149931118632 OK ( 24.77 sec) ethylene-pbe-4A.inp -26.56120428551344 OK ( 22.21 sec) furane-pbe-4A.inp -80.83277822270712 OK ( 57.21 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-pod (13 of 248) done in 159.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-hfx (39 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221376161 OK ( 8.37 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849244293 OK ( 7.65 sec) RI_RPA_CH3.inp -7.415612316023348 OK ( 10.78 sec) RI_RPA_H2O_SYRK.inp -17.145691221376161 OK ( 8.48 sec) RI_RPA_minimax_H_atom.inp -0.510122901484683 OK ( 4.47 sec) RI_RPA_H2O_minimax.inp -17.145691263471367 OK ( 8.45 sec) RI_RPA_H2O_PBE0.inp -17.122863632433706 OK ( 9.08 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055667 OK ( 11.62 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463745391 OK ( 4.85 sec) RI_RPA_H2O_svd.inp -17.145632690184971 OK ( 8.19 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315844360 OK ( 7.11 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-ri-rpa (32 of 248) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-hfx-2 (40 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665379895255 OK ( 16.68 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667238890012 OK ( 20.32 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-sccs-3 (37 of 248) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-7-1 (41 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759380188 OK ( 1.26 sec) H2O-sl.inp -16.68704759380182 OK ( 1.83 sec) H2O-lsd-c.inp -16.68704759380188 OK ( 1.35 sec) H2O-lsd-sl.inp -16.68704759380182 OK ( 1.92 sec) H2O-lsd-c_ic.inp -16.68704759380188 OK ( 1.51 sec) H2O-lsd-sl_ic.inp -16.68704759380182 OK ( 2.01 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-hfx-2 (40 of 248) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-mom-2 (42 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-debug h2o_dipole.inp 0.908927636669E+00 OK ( 12.99 sec) h2o_polar.inp 0.164538039001E+02 OK ( 17.14 sec) h2o_pdip.inp 0.961018561809E+00 OK ( 8.92 sec) h2o_periodic.inp 0.139741440657E+02 OK ( 10.94 sec) h2o_gga.inp 0.163373158129E+02 OK ( 42.72 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 50.09 sec) h2o_lri.inp 0.216331297766E+02 OK ( 45.44 sec) h2o_pade_fd.inp 0.164539007391E+02 OK ( 44.83 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-debug (14 of 248) done in 238.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-gw (43 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420860584 OK ( 2.87 sec) H2O-field-gopt-lsd.inp -16.84348812830033 OK ( 5.16 sec) H2O-field.inp -15.90320150373305 OK ( 0.75 sec) H2O-field-lsd.inp -15.92914916395200 OK ( 1.42 sec) HF-field.inp -24.70767796237111 OK ( 6.27 sec) HF-field-gopt.inp -24.70292863028878 OK ( 18.69 sec) HF-field-debug.inp - OK ( 33.03 sec) HF-dfilter-debug.inp - OK ( 20.09 sec) HF-dfield-gopt.inp -24.70417205608725 OK ( 13.05 sec) HF-dfield.inp -24.70404339826412 OK ( 6.28 sec) HF-dfield-debug.inp - OK ( 31.73 sec) HF-loc-field.inp -24.70412191165741 OK ( 6.84 sec) HF-loc-field-gopt.inp -24.72100063320886 OK ( 20.60 sec) HF-loc-field-debug.inp - OK ( 15.93 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-p-efield (30 of 248) done in 191.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-rel (44 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812326313 OK ( 1.81 sec) H2O_pao_exp.inp -17.202700832965444 OK ( 9.17 sec) H2O_pao_fock.inp -17.202700809205940 OK ( 19.69 sec) H2O_pao_rotinv.inp -17.202692126931051 OK ( 47.67 sec) H2O_pao_eq_prim.inp -17.202700829851942 OK ( 0.95 sec) H2O_pao_gth.inp -17.202684748183490 OK ( 20.05 sec) H2O_pao_exp_cluster.inp -17.202700830164321 OK ( 1.04 sec) H2O_pao_exp_cluster_sp.inp -17.202700401736447 OK ( 0.87 sec) H2O_pao_exp_sp.inp -17.202699761192758 OK ( 0.90 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 20.20 sec) H2O_pao_exp_hybrid.inp -17.202700830084279 OK ( 4.13 sec) H2O_pao_fock_hybrid.inp -17.202700806798692 OK ( 6.15 sec) H2O_pao_rotinv_hybrid.inp -17.202694073910379 OK ( 16.62 sec) H2O_pao_gth_hybrid.inp -17.202681595944739 OK ( 2.52 sec) H2O_ref2.inp -17.202822380853704 OK ( 1.87 sec) H2O_pao_rotinv_restart.inp -17.202811347231286 OK ( 1.85 sec) H2O_pao_check_grad.inp - OK ( 10.71 sec) H2O_pao_mixing.inp -17.204697953022432 OK ( 16.78 sec) H2O_pao_minimal.inp -17.140031230468164 OK ( 2.24 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-pao-2 (28 of 248) done in 195.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-admm-qps (45 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764180 OK ( 5.16 sec) hcn_ts_r.inp 0.0841824034 OK ( 4.83 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 4.14 sec) hcn_ts_fix_e.inp -0.0641025094 OK ( 10.12 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 10.46 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 9.94 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 10.72 sec) hcn_md.inp -16.50121471893105 OK ( 5.77 sec) hcn_meta_coord.inp -16.65113632018292 OK ( 6.74 sec) hcn_meta_chaincoord.inp -16.64019903523844 OK ( 6.49 sec) hcn_meta_chaincoord_kind.inp -16.64019903523844 OK ( 6.29 sec) H2O_meta_pop.inp -17.15519748456670 OK ( 5.69 sec) H2O_meta_langevin.inp -17.16840572019782 OK ( 7.81 sec) Au13ico_mtd.inp -433.32355790137990 OK ( 14.47 sec) Au12_rmsd_AB_mtd.inp -397.79481882168875 OK ( 10.01 sec) Au12_rmsd_A_mtd.inp -397.77606915974519 OK ( 9.77 sec) H2O-tpss_lsd.inp -34.34058398102034 OK ( 7.31 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-gpw-2-3 (36 of 248) done in 146.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-sccs-1 (46 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.85331 OK ( 31.87 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21231 OK ( 37.41 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.90427 OK ( 38.81 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.18879 OK ( 34.56 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87158 OK ( 32.12 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.87076 OK ( 25.44 sec) no_pbe_uks_d_tddfpt.inp 0.27364 OK ( 22.32 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-tddfpt-2 (29 of 248) done in 228.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-kp-1 (47 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300646948 OK ( 4.98 sec) si8_kerker.inp -31.15224294850919 OK ( 4.81 sec) si8_pulay.inp -31.16058546016048 OK ( 5.23 sec) si8_broy.inp -31.14863007616837 OK ( 4.76 sec) si8_pulay_md.inp -31.16148751725105 OK ( 18.19 sec) si8_pulay_skip.inp -31.16145405088854 OK ( 9.14 sec) si8_pulay_reduce.inp -31.16058546016087 OK ( 4.91 sec) si8_pulay_restore.inp -31.16058546016048 OK ( 4.84 sec) si8_pulay_inverse.inp -31.16058546016056 OK ( 4.88 sec) si8_pulay_inv_dbcsr.inp -31.16058546015523 OK ( 4.80 sec) si8_pulay_off.inp -33.01431207828858 OK ( 4.83 sec) si8_pmix_nosmear_mocubes.inp -31.18760296982244 OK ( 4.96 sec) si8_pulay_mocubes.inp -31.16058546016048 OK ( 5.08 sec) si7c_kerker_test4.inp -32.89092890918084 OK ( 5.71 sec) si7c_kerker_test4_nopmix.inp -32.96309487108206 OK ( 5.71 sec) si7c_pulay_gapw.inp -32.83710556023754 OK ( 8.39 sec) si7c_broy_gapw.inp -32.76991775855279 OK ( 8.87 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474205780 OK ( 10.80 sec) si7c_broy_gapw_a04_restart.inp -32.70494373736454 OK ( 2.11 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168871440 OK ( 11.18 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-gpw-5 (38 of 248) done in 144.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-kp-3 (48 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-kg H2_MD.inp -3.154884768487997 OK ( 18.09 sec) H2_MD-2.inp -3.154887630117070 OK ( 14.26 sec) H2_MD-3.inp -2.128219667685897 OK ( 9.84 sec) H2-libxc.inp -3.045352311648391 OK ( 0.89 sec) H2-libxc-ot.inp -3.045352311439547 OK ( 3.13 sec) H2-libxc-diag.inp -3.045352311652289 OK ( 1.72 sec) geo-phase-1.inp -2.229629660705298 OK ( 22.84 sec) geo-phase-2.inp - OK ( 0.17 sec) H2_KG-1.inp -3.085715086489011 OK ( 1.03 sec) H2_KG-2.inp -3.226998215519000 OK ( 4.51 sec) H2_H2O-xcLC.inp -18.143825547885847 OK ( 1.45 sec) H2_H2O-xcLLP.inp -18.143534964747055 OK ( 1.29 sec) H2_H2O-xcPW86.inp -18.143043340247033 OK ( 1.38 sec) H2_H2O-xcPW91.inp -18.142668216945406 OK ( 1.38 sec) H2_H2O-xcT92.inp -18.143724634599984 OK ( 1.37 sec) H2_H2O-xcLLP_ec.inp -18.1323810074 OK ( 1.56 sec) H2_H2O_ks.inp -18.130229622911159 OK ( 3.38 sec) H2_H2O_lsks.inp -18.130225854904943 OK ( 2.61 sec) H2_H2O_ec.inp -18.4641086282 OK ( 4.13 sec) H2_H2O_ecprim.inp -18.4071025433 OK ( 3.28 sec) 2H2O_ecmao.inp -34.0838901711 OK ( 13.62 sec) 2H2O_ecmao2.inp -34.5024586835 OK ( 65.38 sec) H2-none.inp -3.359679860955928 OK ( 2.42 sec) H2_H2O-vdW.inp -18.149003390914363 OK ( 1.56 sec) H2_H2O-lri.inp 0.00011458 OK ( 7.88 sec) H2_H2O-kglri.inp -18.315742995893594 OK ( 8.00 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-kg (33 of 248) done in 211.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-slab (49 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28412117 OK ( 0.64 sec) si8_broy_stm.inp -30.92831595105480 OK ( 4.73 sec) si8_broy_wc.inp 1902.3462609815 OK ( 3.52 sec) si8_broy_wc_crazy.inp 149.4749285604 OK ( 4.63 sec) si8_broy_wc_crazy_ene.inp 154.1072048901 OK ( 4.49 sec) si8_broy_dav_t300.inp -30.97124289403856 OK ( 5.10 sec) si8_broy_dav_t300_r.inp -31.06536104800007 OK ( 7.43 sec) si8_broy_dav_t5000_r.inp -31.15851464098011 OK ( 5.31 sec) si8_broy_dav_t300_lsd.inp -30.97300207092916 OK ( 9.33 sec) si8_broy_std_md.inp -31.06548770704132 OK ( 12.40 sec) si8_broy_dav_md.inp -31.07283550679350 OK ( 12.68 sec) si8_broy_davsparse_md.inp -31.06607603272787 OK ( 11.66 sec) si8_broy_ch.inp -30.95911274380950 OK ( 10.73 sec) mao_1.inp -34.30168601782152 OK ( 13.46 sec) mao_2.inp -34.30168601782152 OK ( 14.00 sec) mao_3.inp -34.30168601782152 OK ( 14.30 sec) mao_4.inp -16.76483187199746 OK ( 14.70 sec) mao_5.inp -17.15424637319675 OK ( 4.04 sec) local_energy.inp -34.30165995964961 OK ( 5.13 sec) local_stress.inp -31.06560242710608 OK ( 16.45 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-gpw-8 (35 of 248) done in 185.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/ATOM/regtest-pseudo (50 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089180 OK ( 2.26 sec) H2O-hfx-2.inp -75.88215405089178 OK ( 2.33 sec) H2O-hfx-3.inp -75.90339016479453 OK ( 2.23 sec) CH-hfx-md.inp -0.382647034596E+02 OK ( 6.39 sec) CH-hfx-md-2.inp -0.382647034599E+02 OK ( 6.47 sec) H2O_pw.inp -3.7204188635 OK ( 4.51 sec) 4H2O-disk.inp -301.75610704460678 OK ( 7.09 sec) 4H2O-mix-disk-ram.inp -301.75610704460678 OK ( 6.94 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704460678 OK ( 16.01 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 16.11 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 10.04 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 10.42 sec) H2O-hfx-atprop.inp -16.95511512921175 OK ( 2.10 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 8.75 sec) H2O-hfx-ls-rtp.inp -16.83980778496522 OK ( 4.40 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496523 OK ( 4.59 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 8.02 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 9.32 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-hfx (39 of 248) done in 138.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/DFTB/regtest-scc (51 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913258754 OK ( 17.29 sec) H2O_sccs_td_cd5_fg.inp -17.23638536454364 OK ( 20.02 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-sccs-1 (46 of 248) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/DFTB/regtest-scc-2 (52 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535885577 OK ( 1.35 sec) H2O-6.inp -17.14603641576939 OK ( 0.52 sec) H2-geo-1.inp -0.58531808517332 OK ( 0.83 sec) H2-geo-2.inp -1.12365243716354 OK ( 2.58 sec) H2-geo-3.inp -1.12364549811055 OK ( 2.30 sec) H2-geo-4.inp -1.09108573590438 OK ( 6.27 sec) H2-geo-5.inp -1.15154865141102 OK ( 19.67 sec) Cu.inp -64.51883502592329 OK ( 1.25 sec) H2O-debug-1.inp -8.12084591824419 OK ( 2.68 sec) H2O-debug-2.inp -16.00183627256370 OK ( 1.38 sec) H2O-debug-3.inp -15.74262975087414 OK ( 0.90 sec) H2O-debug-4.inp -15.74262975087414 OK ( 1.03 sec) H2O-debug-5.inp -0.535129866059E+00 OK ( 7.30 sec) H2O-debug-6.inp -0.535125994114E+00 OK ( 14.55 sec) H2O-debug-7.inp -34.01122049553705 OK ( 12.75 sec) C2H4-meta.inp -14.34735860769279 OK ( 1.22 sec) test-pdb.inp -115.77996962493066 OK ( 3.98 sec) H2O+SC.inp - OK ( 2.27 sec) spin_restraint.inp -4.63868802467572 OK ( 3.00 sec) H2O-meta_g.inp -17.16168353864566 OK ( 5.49 sec) H2O-meta_hydro.inp -77.65379785725742 OK ( 4.63 sec) H2O-7.inp -17.14737299477587 OK ( 1.95 sec) H2O_wavelet_free.inp -16.59417144697735 OK ( 1.44 sec) H2O_wavelet_free2.inp -16.58217277102578 OK ( 1.44 sec) H2O_wavelet_XZ.inp -16.58705134777258 OK ( 1.42 sec) NO2-EFG-1.inp 0.2895206349772170E+00 OK ( 1.30 sec) H2O-8.inp -16.99998002341023 OK ( 1.36 sec) H2O-9.inp -17.16151288983609 OK ( 7.73 sec) H.inp -0.40345508311902 OK ( 1.25 sec) basis_none_1.inp -17.10569678703752 OK ( 15.40 sec) basis_none_2.inp -17.11076726662864 OK ( 11.51 sec) cell-1.inp -21.0495583581 OK ( 1.08 sec) cell-2.inp -21.0496558677 OK ( 0.95 sec) He3_multi_ddapc.inp -7.33496694426693 OK ( 1.77 sec) N.inp -9.66927782045851 OK ( 0.82 sec) N_notfixedMM.inp -9.66080047890003 OK ( 0.76 sec) h2o-otdiag.inp -17.09951347001351 OK ( 2.40 sec) h2o-diag.inp -16.10105776220371 OK ( 0.52 sec) h2o-diag-sub.inp -17.10796281400149 OK ( 1.23 sec) h2o-otdiag-lsd.inp -12.43939517292119 OK ( 3.10 sec) H2O-extpot.inp -17.140002715561561 OK ( 4.79 sec) H-extpot.inp 0.367583149161544 OK ( 1.72 sec) H2O-analytic_vee.inp -17.165089831978854 OK ( 6.97 sec) H2O-read_cube.inp -17.165069594465521 OK ( 3.76 sec) 2H2O_meta_welltemp.inp -34.16302155141472 OK ( 3.72 sec) ND3_meta_welltemp.inp -11.80921591725915 OK ( 1.98 sec) H2O-gapw.inp -17.13880431623735 OK ( 2.48 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-gpw-4 (34 of 248) done in 203.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190562E-003 OK ( 44.36 sec) water-micro-helium-therminit.inp 1.0713749938279218E-003 OK ( 44.53 sec) w512_pint_nose.inp 9.5780711530210212 OK ( 2.47 sec) w512_pint_gle.inp -3.5646497002020774 OK ( 3.67 sec) w512_pint_pile.inp 3.1079980573539614 OK ( 4.52 sec) w512_pint_piglet.inp 218.99114652708909 OK ( 31.41 sec) w512_pint_qtb_fp0.inp 3.1097152626523572 OK ( 5.46 sec) w512_pint_qtb_fp1.inp 3.1102704018032394 OK ( 6.09 sec) w512_pint_qtb_fp1-1.restart 8.5170440538048169 OK ( 6.71 sec) centroid_velocity_init.inp 0.32999751991202325 OK ( 0.49 sec) he32_density.inp -2.1415575929544138E-005 OK ( 7.28 sec) he32_only_worm.inp 3.2848032583585659E-004 OK ( 27.92 sec) he32_only_worm_restart.inp 3.1056893819001927E-004 OK ( 10.57 sec) water-in-helium-worm.inp -4.2435303435780906E-004 OK ( 28.44 sec) water-in-helium-striding.inp 9.2149634888323367E-002 OK ( 27.17 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Pimd/regtest-2 (25 of 248) done in 277.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 54.01 sec) Ar_2.inp -1055.79170847233763 OK ( 4.34 sec) Ar_3.inp -1055.30526447110992 OK ( 4.47 sec) Al_1_4.inp -8.27931596226313 OK ( 27.58 sec) H_sym.inp - OK ( 1.64 sec) cc1.inp -45.64761389790399 OK ( 31.11 sec) cc2.inp -46.03625569798453 OK ( 33.20 sec) C_bs.inp -11.26359819449280 OK ( 3.60 sec) C_band1.inp -45.08915810859659 OK ( 11.60 sec) C_band2.inp -45.08915810859659 OK ( 11.26 sec) C_band3.inp -45.08903830930105 OK ( 16.62 sec) ccn1.inp 12.8455 OK ( 10.75 sec) ccn2.inp 12.8456 OK ( 13.86 sec) ccn3.inp 3.7586 OK ( 5.68 sec) ccn4.inp 3.7586 OK ( 7.43 sec) cc2_lri.inp -55.63725191102203 OK ( 19.74 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-kp-2 (27 of 248) done in 266.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-gpw-3 (53 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636360956088 OK ( 30.82 sec) H2O_H2_pbe_mp2.inp -18.317851232511508 OK ( 29.71 sec) H2O_H2_pbe_rpa_restart.inp -18.361086664744374 OK ( 8.00 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805908973 OK ( 61.65 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711921 OK ( 9.15 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558188 OK ( 8.76 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244876 OK ( 17.72 sec) H2O_H2_pbe_grid.inp -18.324624974105550 OK ( 27.11 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387296 OK ( 7.73 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378214 OK ( 7.06 sec) H_H_given_embed.inp -0.490806789474798 OK ( 2.55 sec) H2O_H2_pbe_baerends_uks.inp -18.324676017164851 OK ( 52.86 sec) H2O_H2_pbe_FAB.inp -18.382658542704014 OK ( 48.16 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-embed (12 of 248) done in 319.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-ps-implicit-2-1 (56 of 248) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-gpw-1 (55 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 2.07 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 2.06 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 2.13 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 3.29 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 3.25 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 2.40 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 2.37 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 2.35 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.19 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.36 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.36 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 1.00 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.21 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 1.06 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 0.99 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 0.96 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 2.13 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 2.21 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 2.32 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 2.19 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 2.40 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 2.50 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 3.50 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 2.30 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 2.42 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 2.18 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 2.37 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 2.28 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 2.32 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 2.50 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 2.58 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 2.40 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 2.40 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 2.44 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 2.43 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 5.02 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 5.16 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 5.61 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 5.93 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 4.24 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 9.28 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 3.83 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 3.87 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 1.66 sec) UO2-4x4x4-core-shell-debug.inp 0.0000024837 OK ( 1.81 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 1.68 sec) UO2-4x4x4-autofit.inp -948.240950199941381 OK ( 1.88 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.28 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.43 sec) UO2-2x2x2-coord-0.inp -77.461096471996356 OK ( 0.27 sec) UO2-2x2x2-coord-1.inp -77.461096471996356 OK ( 0.29 sec) UO2-2x2x2-coord-2.inp -77.461096471996385 OK ( 0.32 sec) UO2-2x2x2-coord-3.inp -77.461096471996242 OK ( 0.34 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482422874 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-7-1 (41 of 248) done in 150.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-rtp-3 (57 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092142638413133 OK ( 9.40 sec) G0W0_H2O_PBE_ev_sc.inp -17.052375554324463 OK ( 9.52 sec) G0W0_OH_PBE_ev_sc.inp -16.414924714801394 OK ( 10.54 sec) G0W0_H2O_PBE_ev_sc_RI_HFX.inp -13.112415607697480 OK ( 9.11 sec) G0W0_H2O_PBE_periodic.inp -17.143194694014834 OK ( 12.62 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 8.31 sec) G0W0_OH_PBE_ev_sc_svd.inp -16.414906390697514 OK ( 10.41 sec) G0W0_H2O_PBE_ev_sc_RI_HFX_svd.inp -13.112371113684995 OK ( 8.28 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-gw (43 of 248) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-dft-vdw-corr-3 (58 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-kp-3 cc1.inp -45.38964266770497 OK ( 35.54 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-kp-3 (48 of 248) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-ot (54 of 248) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-opt (59 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24953726498480 OK ( 23.31 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94460291504248 OK ( 24.16 sec) h2o_pbe0_admm-none_mom_s2.inp -16.85700206144973 OK ( 30.94 sec) h2o_pbe0_admm-none_t1.inp -16.95601021348503 OK ( 39.55 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87732775152200 OK ( 32.64 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-mom-2 (42 of 248) done in 154.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-hfx-block (60 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718063E-002 OK ( 0.16 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629521E-002 OK ( 0.23 sec) h2o_pint_qs_nve.inp -17.137404051108657 OK ( 8.21 sec) h2o_pint_qs_nose.inp -17.129537082523917 OK ( 8.10 sec) h2o_pint_qs_nose_restart.inp -17.129536881299597 OK ( 8.18 sec) h2o_pint_exact_harm.inp 2.8542777100474888E-003 OK ( 0.16 sec) h2o_pint_rpmd.inp 1.1503487725277883E-002 OK ( 0.18 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.18 sec) h2o_pint_constraints_exact.inp 2.8127812079331727E-003 OK ( 0.17 sec) he32_only.inp -2.1415575929544138E-005 OK ( 52.48 sec) he32_only_restart.inp -1.4377236656991897E-005 OK ( 50.45 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 50.75 sec) water-in-helium-restart.inp 1.0716120146125484E-003 OK ( 49.18 sec) water-in-helium-lastforce.inp 1.0708166830830854E-003 OK ( 46.53 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Pimd/regtest-1 (24 of 248) done in 316.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-ls-rtp (61 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083291513 OK ( 10.65 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083157077 OK ( 32.17 sec) H2O-ADMMP-OPTX.inp -16.85527517093383 OK ( 2.97 sec) H2O-ADMMS.inp -16.85334183947311 OK ( 4.12 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905331 OK ( 28.01 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257238 OK ( 34.93 sec) O2-triplett-ADMMS.inp -31.21968910774997 OK ( 7.48 sec) H2O-ADMMS-OPTX.inp -16.85655784132825 OK ( 3.54 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-admm-qps (45 of 248) done in 129.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QMMM/SE/regtest-force-mixing (62 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-kp-1 c_1.inp -45.10384660417797 OK ( 11.08 sec) c_2.inp -45.68042106170806 OK ( 19.00 sec) c_3.inp -45.66762356228015 OK ( 12.47 sec) c_4.inp -45.66762356228015 OK ( 12.81 sec) c_5.inp -46.02680478900365 OK ( 7.34 sec) c_6.inp -45.65758013574604 OK ( 7.53 sec) c_gapw.inp -302.06260708401123 OK ( 14.85 sec) c_gapwxc.inp -45.66746891705021 OK ( 13.57 sec) cn_1.inp -49.27303752714831 OK ( 17.90 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-kp-1 (47 of 248) done in 122.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-xc (63 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732554 OK ( 0.37 sec) ch2o-2.inp -5.75087368892707 OK ( 0.19 sec) ch2o-3.inp -5.75463060809440 OK ( 0.55 sec) H+.inp 0.23499952945092 OK ( 0.88 sec) ch2o-4.inp -5.75087369849490 OK ( 0.38 sec) ch2o-5.inp -5.75463063389098 OK ( 1.21 sec) ch2o.inp -5.75087391751537 OK ( 0.15 sec) ch2o-r.inp -5.75087391754637 OK ( 0.12 sec) ch2o-p.inp -5.75087391754637 OK ( 0.20 sec) co.inp -5.04980895105759 OK ( 0.12 sec) h2o-1.inp -130.55701160134808 OK ( 2.03 sec) h2o-2.inp -130.54671457543003 OK ( 1.60 sec) h2o-3.inp -130.53135445145824 OK ( 1.99 sec) h2o-4.inp -130.55701202522692 OK ( 2.10 sec) h2o.inp -130.41378131485655 OK ( 0.91 sec) h2o_hb_corr.inp -12.22019537999130 OK ( 2.21 sec) ch2o-ot1.inp -5.75817760657271 OK ( 0.24 sec) ch2o-ot2.inp -5.60300975790436 OK ( 0.21 sec) ch2o-ot3.inp -5.74238713882780 OK ( 0.24 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.24 sec) ch2o-ot6.inp -5.72519022607779 OK ( 0.19 sec) h2o-5.inp -130.55701160134808 OK ( 2.52 sec) test-lsd.inp -5.75878702495211 OK ( 0.81 sec) fa_atprop.inp -5.75463073188987 OK ( 0.35 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.15 sec) h2o_atprop.inp -130.55609411129302 OK ( 6.21 sec) h2o_md.inp -130.43511524968505 OK ( 3.70 sec) h2o_emd.inp -4.06522754234820 OK ( 2.60 sec) h2o_rtp.inp -4.06552855730937 OK ( 1.03 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 3.06 sec) h2o_hb_corr_1.inp -12.22019537999130 OK ( 2.08 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 2.15 sec) h2o_disp1.inp -130.41378131485655 OK ( 1.25 sec) h2o_disp2.inp -130.75835613183929 OK ( 1.30 sec) h2o_disp3.inp -130.76542984866683 OK ( 5.21 sec) h2o-6.inp -131.25337252595804 OK ( 5.03 sec) h2o-7.inp -131.26536755467669 OK ( 7.22 sec) h2o-atprop1.inp -130.77763634728424 OK ( 7.68 sec) h2o-atprop2.inp -131.68099550861834 OK ( 7.54 sec) h2o-atprop3.inp -131.33465894123026 OK ( 4.72 sec) c_kp1.inp -13.76936383448731 OK ( 8.24 sec) c_kp2.inp -13.76786043591555 OK ( 6.79 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/DFTB/regtest-scc (51 of 248) done in 117.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-hfx-wfn-fitting (64 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543696 OK ( 0.57 sec) geo_opt_cg_2pnt.inp -35.282422123859639 OK ( 0.61 sec) geo_opt_cg_fit.inp -35.282422125840121 OK ( 1.20 sec) geo_opt_cg_gold.inp -35.282422125930722 OK ( 1.00 sec) geo_opt_lbfgs.inp -35.282422125160913 OK ( 0.38 sec) cell_opt_direct_bfgs.inp -35.644084205321576 OK ( 1.02 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340718 OK ( 1.28 sec) cell_opt_direct_cg_gold.inp -35.644084195146732 OK ( 2.97 sec) cell_opt_direct_lbfgs.inp -35.644084204264360 OK ( 0.64 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653486 OK ( 2.84 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084152101534 OK ( 1.70 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203939450 OK ( 3.96 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084195453026 OK ( 2.98 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084192103506 OK ( 1.25 sec) cs_geo_opt_bfgs.inp -34.165775691654950 OK ( 0.60 sec) cs_geo_opt_cg_2pnt.inp -34.165775860241929 OK ( 0.64 sec) cs_geo_opt_cg_fit.inp -34.165775838192239 OK ( 1.63 sec) cs_geo_opt_cg_gold.inp -34.165775835825720 OK ( 1.50 sec) cs_geo_opt_lbfgs.inp -34.165775670048312 OK ( 0.30 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233519 OK ( 0.93 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049027 OK ( 0.94 sec) cs_cell_opt_direct_cg_gold.inp -34.187395868578776 OK ( 2.72 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212135 OK ( 0.46 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767854 OK ( 1.52 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395856906456 OK ( 1.28 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859430424 OK ( 2.19 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395862264502 OK ( 1.51 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395842449703 OK ( 1.31 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266355 OK ( 0.81 sec) cell_sym_cubic.inp -129.122479135437231 OK ( 2.56 sec) cell_sym_hexagonal.inp -129.052065314304684 OK ( 3.05 sec) cell_sym_monoclinic.inp -129.286370326984667 OK ( 3.07 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702994282 OK ( 2.76 sec) cell_sym_none.inp -129.286370333086950 OK ( 2.87 sec) cell_sym_orthorhombic.inp -129.286369453637832 OK ( 2.67 sec) cell_sym_rhombohedral.inp -129.034371050829776 OK ( 2.27 sec) cell_sym_tetragonal_ab.inp -129.236924353631792 OK ( 2.53 sec) cell_sym_tetragonal_ac.inp -129.221951272178728 OK ( 2.54 sec) cell_sym_tetragonal_bc.inp -129.123186086819089 OK ( 2.29 sec) cell_sym_tetragonal.inp -129.236924353631792 OK ( 2.56 sec) cell_sym_triclinic.inp -129.286370333086950 OK ( 3.04 sec) cell_opt_constraint_none.inp -1210.562919202424155 OK ( 2.00 sec) cell_opt_constraint_xy.inp -1210.460826328279154 OK ( 2.45 sec) cell_opt_constraint_z.inp -1210.524637046745738 OK ( 1.78 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-opt (59 of 248) done in 101.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-tddfpt (65 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.03330689863473 OK ( 7.04 sec) argon06.inp -85.15930663357969 OK ( 3.49 sec) argon07.inp -84.99398235205159 OK ( 9.00 sec) argon08.inp -85.02799062154803 OK ( 9.11 sec) argon09.inp -85.03363749232177 OK ( 4.74 sec) argon10.inp -85.03362446785523 OK ( 4.87 sec) argon11.inp -84.67837136853495 OK ( 9.63 sec) argon12.inp -84.67843111943684 OK ( 12.55 sec) argon13.inp -84.82011187363659 OK ( 6.63 sec) argon14.inp -84.69943317947254 OK ( 3.71 sec) argon-beef.inp -42.46387625350550 OK ( 13.41 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.50 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 2.42 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 8.52 sec) dftd3bj_t4.inp -84.2983390350 OK ( 4.88 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-dft-vdw-corr-3 (58 of 248) done in 109.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-ot C2H4-init.inp -12.67942274233262 OK ( 0.60 sec) C2H4.inp -13.40449179372095 OK ( 2.56 sec) He2_ddapc_constraint.inp -5.12409717641073 OK ( 2.82 sec) He2_ddapc_constraint-2.inp -45.93920279485921 OK ( 2.55 sec) He2_ddapc_constraint-3.inp -6.83736408132131 OK ( 3.34 sec) He2_none.inp -5.14307655580282 OK ( 1.42 sec) He2_none_full_all.inp -5.14633419449010 OK ( 3.21 sec) He2_none_full_single.inp -5.14635296460520 OK ( 2.86 sec) He2_none_full_inverse.inp -5.14635321497373 OK ( 2.77 sec) He2_lumos.inp - OK ( 6.82 sec) H2O-geo-ot-evals.inp -16.79779859561401 OK ( 1.39 sec) H2O-geo-ot-mols.inp -33.56384349082013 OK ( 2.52 sec) H2O-geo-ot-pdos.inp -17.11010057083338 OK ( 4.66 sec) H2O-geo-pdos.inp -17.11090886162136 OK ( 4.07 sec) H2O-geo-pdos_comp.inp -17.11090886166301 OK ( 5.80 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083334 OK ( 6.78 sec) H2O-geo-pdos_comp_list.inp -17.11090886166301 OK ( 6.12 sec) H2O-geo-ot-lumo-all.inp -17.08951226957502 OK ( 4.28 sec) sic_ddapc_rt.inp -13.49756230183523 OK ( 1.44 sec) He2_ddapc_constraint-4.inp -5.11306984458317 OK ( 2.69 sec) H2-BECKE-MD.inp -1.22343353229853 OK ( 11.34 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115980 OK ( 6.48 sec) sic_energy.inp -16.68885651350379 OK ( 0.76 sec) C2H4-elf.inp -13.40989428665441 OK ( 1.86 sec) He_a_xyz.inp -2.79892971636464 OK ( 0.29 sec) He_a_xz.inp -2.79892418663782 OK ( 0.31 sec) He_a_yz.inp -2.79892418663782 OK ( 0.31 sec) He_a_xy.inp -2.79892418663782 OK ( 0.32 sec) He_a_x.inp -2.79893091482718 OK ( 0.30 sec) He_a_y.inp -2.79893091482718 OK ( 0.30 sec) He_a_z.inp -2.79893091482718 OK ( 0.32 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-ot (54 of 248) done in 107.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-libxc (66 of 248) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-ps-implicit-2-2 (67 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105673130 OK ( 41.99 sec) H2plus2_implicit_md.inp -0.480570779543834 OK ( 31.07 sec) Hplus_dbl_cstr_md.inp -0.240556884150053 OK ( 17.11 sec) H2O_dbl_cstr_otcg.inp -17.21985837788911 OK ( 19.01 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-ps-implicit-2-1 (56 of 248) done in 112.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718460 OK ( 5.06 sec) wfn_mix_1.inp -16.04727679179010 OK ( 2.04 sec) wfn_mix_2.inp -17.19408422718463 OK ( 9.63 sec) wfn_mix_loc-0.inp -17.18852591875699 OK ( 6.53 sec) wfn_mix_loc-1.inp -16.86459883779155 OK ( 3.72 sec) wfn_mix_loc_mark-0.inp -17.18852591875699 OK ( 6.77 sec) wfn_mix_loc_mark-1.inp -16.75084004876628 OK ( 2.67 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 6.58 sec) H2O-delta-01.inp -16.81088193410585 OK ( 16.89 sec) H2O-delta-02.inp -17.17819891050733 OK ( 8.41 sec) H2O-delta-03.inp -16.81088185881393 OK ( 18.43 sec) H2O-delta-04.inp -17.17819854564469 OK ( 8.27 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 6.12 sec) H2O_added_mos_emd.inp -17.16616425765393 OK ( 4.02 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-rtp-3 (57 of 248) done in 113.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-gpw-6-2 (69 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-gpw-1 Ar.inp -21.04944232945006 OK ( 0.96 sec) NO2_lsd.inp -41.80953286582600 OK ( 2.78 sec) Ar-2.inp -21.04944232945005 OK ( 0.92 sec) Ar-3.inp -21.04610871679238 OK ( 0.64 sec) H2O_tddfpt.inp - OK ( 3.45 sec) H2O-tddfpt-saop.inp -17.25120086999037 OK ( 8.12 sec) Ar-4.inp -21.02354170107187 OK ( 1.75 sec) Ar-5.inp -20.99356122928000 OK ( 0.81 sec) pyridine.inp -57.88808977114640 OK ( 1.97 sec) Ar-12.inp -20.98454527375586 OK ( 0.24 sec) Ar-6.inp -63.10192148105189 OK ( 0.60 sec) Ar-7.inp -63.10192148105186 OK ( 0.60 sec) Ar-8.inp -63.10192148105187 OK ( 0.55 sec) Ar-9.inp -63.29915444324065 OK ( 0.92 sec) Ar-10.inp -63.29916456439324 OK ( 0.81 sec) Ar-11.inp -63.29916456439324 OK ( 0.87 sec) Ar-13.inp -21.19887771998747 OK ( 2.17 sec) K2.inp -0.37652979291129 OK ( 1.56 sec) H2.inp -1.06345574964568 OK ( 0.39 sec) H2O-geoopt.inp -17.15265558923487 OK ( 2.03 sec) H2O-fixed.inp -17.15247383311388 OK ( 1.81 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.67 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.61 sec) H2-inpp.inp - OK ( 0.49 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.56 sec) core_pp_1.inp -17.06757316657721 OK ( 0.40 sec) core_pp_2.inp -16.52445511125475 OK ( 0.55 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.15 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.59 sec) Ar-fine-1.inp -21.10344502369165 OK ( 0.43 sec) H2O-none.inp -17.64549062021286 OK ( 0.39 sec) H2O-noheader.inp -17.64549062021286 OK ( 0.45 sec) h4.t1.inp -2.09271001057167 OK ( 0.48 sec) h4.t2.inp -1.16908577342979 OK ( 0.60 sec) h4.t3.inp -2.02728809228231 OK ( 0.57 sec) h4.t4.inp 2.20545334176723 OK ( 0.56 sec) h4.t5.inp -2.09271001057167 OK ( 0.51 sec) h2.t1.inp -1.13667556231480 OK ( 5.62 sec) h2.t2.inp -1.13667556231480 OK ( 5.49 sec) Li2-0-SCF-PBE.inp -3.49794779473778 OK ( 26.09 sec) Li2-1-nSCF-EV.inp -3.56444711606907 OK ( 0.92 sec) Li2-2-nSCF-EV93.inp -3.88603502173859 OK ( 0.95 sec) Li2-3-nSCF-EV93.inp 0.054495957291 OK ( 0.91 sec) Li2-4-nSCF-EV93.inp -0.128988862489 OK ( 0.96 sec) Ne_debug.inp -34.33457110273915 OK ( 3.59 sec) ghost_md.inp 0.00000000000000 OK ( 2.89 sec) hf.inp -19.51410572343913 OK ( 0.34 sec) He_PBE.inp -1.14398524502663 OK ( 1.10 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-gpw-1 (55 of 248) done in 115.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104414313 OK ( 17.14 sec) H2-block-02.inp -5.92585104414313 OK ( 17.45 sec) H2-block-03.inp -5.92585104414313 OK ( 17.07 sec) H2-block-04.inp -5.92585104414313 OK ( 17.23 sec) H2-block-05.inp -6.05772455347401 OK ( 3.94 sec) H2-block-06.inp -5.79943194406135 OK ( 28.21 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-hfx-block (60 of 248) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QMMM/QS/regtest-1 (68 of 248) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-lvlshift (71 of 248) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-12 (70 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-gpw-3 H+.inp 0.01842623370778 OK ( 0.70 sec) H+.TI.inp 0.01842623370778 OK ( 0.75 sec) He2H-.inp -0.64219584186817 OK ( 0.60 sec) H+-bloechl.inp 0.01842328533385 OK ( 0.55 sec) He2H-bloechl-md.inp -0.53855807719588 OK ( 1.18 sec) He2H-bloechl.inp -0.33998448719933 OK ( 0.57 sec) H2O-bloechl.inp -17.15579833538230 OK ( 3.38 sec) H2O-bloechl-Spl.inp -17.15578542659984 OK ( 3.47 sec) H2O-bloechl-restraint.inp -17.14839328274471 OK ( 3.92 sec) CN.inp 0.751382 OK ( 0.71 sec) rsgrid-dist-1.inp -1.71460240870923 OK ( 2.98 sec) 2H2O_bsse.inp -0.000221 OK ( 1.76 sec) 2H2O_bsse_r.inp -0.000221 OK ( 1.19 sec) 3H2O_bsse.inp -1.271091 OK ( 3.62 sec) 3H2O_bsse_multi_LIST.inp -1.271091 OK ( 3.49 sec) OH-H2O-bsse.inp -0.112213 OK ( 7.31 sec) H2O-langevin-1.inp -17.14549194477158 OK ( 1.24 sec) H2O-langevin-2.inp -17.14566019283182 OK ( 0.89 sec) H2O-ref-1.inp -17.14023455321826 OK ( 1.39 sec) H2O-ref-2.inp -17.14023455852142 OK ( 0.89 sec) H2O-ata.inp -17.14619639518560 OK ( 1.07 sec) CN-lowdin.inp 1.000000 OK ( 0.63 sec) H-ROKS.inp -0.47437344090953 OK ( 0.79 sec) N-ROKS.inp -9.72861898224369 OK ( 1.01 sec) O2-ROKS.inp -31.86289250210089 OK ( 3.58 sec) H+solv1.inp -0.10460403923641 OK ( 2.54 sec) H2O-solv.inp -14.76967241572270 OK ( 2.88 sec) H2O-solv2.inp -14.76967241572270 OK ( 2.81 sec) H2O-xc_none.inp -13.34544335665429 OK ( 2.06 sec) dynamics.inp -15.53408184163558 OK ( 0.57 sec) CH3OH.inp - OK ( 0.64 sec) rsgrid-dist-2.inp -17.15330028497961 OK ( 2.49 sec) rsgrid-dist-3.inp -16.47649111001196 OK ( 2.31 sec) dynamics-2.inp -17.19699427513455 OK ( 3.36 sec) ghost_overlap.inp -17.10554013166123 OK ( 2.08 sec) ghost_overlap_vdw.inp -17.10561530236852 OK ( 1.99 sec) NO2-mulliken.inp 1.000000 OK ( 3.33 sec) NO2-lowdin.inp 1.000000 OK ( 3.38 sec) O2-UKS-GPW-relax_multip.inp -31.86509210046757 OK ( 1.09 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069235403 OK ( 7.41 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209571109 OK ( 15.16 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-gpw-3 (53 of 248) done in 123.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954555 OK ( 0.96 sec) base2.inp -4.08611630192435 OK ( 5.49 sec) base3.inp -4.08519715577319 OK ( 10.28 sec) str1.inp -4.08612900850098 OK ( 9.74 sec) str2.inp -32.67544573650540 OK ( 51.93 sec) str3.inp -4.08521550626912 OK ( 50.35 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/DFTB/regtest-scc-2 (52 of 248) done in 132.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-ps-implicit-1-3 (73 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74956799 OK ( 29.30 sec) hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 30.22 sec) hbn3_1h2o_dipcor_ff.inp 13.98723226 OK ( 32.11 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.32531993 OK ( 31.38 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 27.74 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-slab (49 of 248) done in 154.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-admm-4 (74 of 248) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-plus_u (72 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-rel h2o-1.inp -75.93975427734409 OK ( 7.45 sec) h2o-2.inp -75.93978939363099 OK ( 7.45 sec) h2o-3.inp -75.94409355469526 OK ( 26.86 sec) h2o-4.inp -75.95928404059852 OK ( 28.21 sec) h2o-5.inp -75.51398967144530 OK ( 26.55 sec) Hg_rel.inp -19596.66535613407541 OK ( 106.15 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-rel (44 of 248) done in 207.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/ATOM/regtest-1 (75 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055457 OK ( 4.56 sec) H2O-ls-emd-ewindow.inp 0.05293807927657 OK ( 3.44 sec) H2O-ls-emd-ngs.inp -17.02550719537105 OK ( 1.79 sec) H2O-ls-rtp-bch.inp -17.08907706661390 OK ( 2.07 sec) H2O-ls-rtp.inp -17.08907732640688 OK ( 3.10 sec) H2O-ls-rtp-scf-restart.inp -17.08907732640688 OK ( 0.96 sec) H2O-ls-emd-scf-restart.inp -17.08906866055457 OK ( 1.28 sec) H2O-ls-emd-mcweeny.inp -17.08906866055457 OK ( 4.11 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336034 OK ( 1.40 sec) emd-KG.inp -18.11820168793887 OK ( 2.76 sec) H2plus-ls-rtp.inp -0.52809706445746 OK ( 2.47 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 2.25 sec) H2O-ls-emd-mixing.inp -17.08894042535802 OK ( 7.78 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556817139 OK ( 66.71 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-ls-rtp (61 of 248) done in 112.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-gw-ic-model (76 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/ATOM/regtest-pseudo C-HF-q4.inp 0.0493498912 OK ( 25.18 sec) H-B3LYP-q1.inp 2.5421525248 OK ( 22.57 sec) O-B97-q6.inp 0.0006817004 OK ( 21.28 sec) O-PBE0-q6.inp 2055.4451603662 OK ( 40.04 sec) O_KG.inp 0.9385716529E-01 OK ( 0.10 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.13 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.46 sec) C_nlcc_3.inp 21.5231639128 OK ( 8.98 sec) C_nlcc_4.inp 1225.9873347212 OK ( 48.17 sec) upf1.inp -5.352864657647 OK ( 0.81 sec) upf2.inp -5.363886120382 OK ( 0.64 sec) ecp1.inp -5.362932801635 OK ( 0.12 sec) ecp2.inp -5.362932801635 OK ( 0.13 sec) ecp3.inp -14.882766372377 OK ( 0.14 sec) C_basis1.inp -37.747721651890 OK ( 0.30 sec) C_basis2.inp -37.728835366125 OK ( 0.09 sec) C_basis3.inp -13.923782735900 OK ( 0.35 sec) C_grb.inp -5.360945665362 OK ( 0.69 sec) Li_NLCC.inp 0.5527955347 OK ( 2.22 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/ATOM/regtest-pseudo (50 of 248) done in 182.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-almo-md (77 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.664207876421E+03 OK ( 87.77 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 17.62 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QMMM/SE/regtest-force-mixing (62 of 248) done in 107.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-pao-1 (78 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 13.82 sec) IC_wavefunction_update.inp -2.50 OK ( 17.82 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-gw-ic-model (76 of 248) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-ri-mp2 (79 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.05 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.05 sec) 1He_PBE0.inp -2.894541926125 OK ( 0.04 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.05 sec) 3He_PBE.inp -1.898978064584 OK ( 0.05 sec) 3He_PBEsol.inp -1.865368393941 OK ( 0.04 sec) 3He_PBE0.inp -1.898189558770 OK ( 0.04 sec) 3He_PBEsol0.inp -1.874085008704 OK ( 0.06 sec) 1Ne_PBE.inp -128.831202892088 OK ( 0.05 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.06 sec) 1Ne_PBE0.inp -128.836041444428 OK ( 0.06 sec) 1Ne_PBEsol0.inp -128.596981446281 OK ( 0.06 sec) 1H2_PBE.inp -1.15888443194966 OK ( 15.66 sec) 3H2_PBE.inp -0.79527067237464 OK ( 27.14 sec) 1H2_PBEsol.inp -1.14060061541862 OK ( 15.17 sec) 3H2_PBEsol.inp -0.77570074529717 OK ( 27.70 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-xc (63 of 248) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-almo-2 (80 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964072624 OK ( 14.84 sec) CH3-PBE0.inp -7.36936246289273 OK ( 10.44 sec) CH3-PBE0_TC.inp -7.35880126708414 OK ( 27.89 sec) CH4-HSE06.inp -8.07752172778334 OK ( 9.63 sec) CH4-PBE0.inp -8.07859057522327 OK ( 7.24 sec) CH4-PBE0_TC.inp -8.06493647353855 OK ( 16.89 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-hfx-wfn-fitting (64 of 248) done in 91.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-nonortho (81 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 1.28 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 1.27 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.19 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.19 sec) water_massive.inp -0.643671130135E+01 OK ( 0.95 sec) water_3_dist_startC.inp -0.145189973904E-03 OK ( 1.35 sec) acn-3.inp - OK ( 1.11 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.25 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.23 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.26 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.21 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 0.94 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.54 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 0.72 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 ( 0.04 sec) mfi.inp 0.433855168086E+00 OK ( 1.53 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 1.25 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 1.22 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 1.34 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.21 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.22 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.46 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.41 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 1.23 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 1.25 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 0.99 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 1.00 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 1.02 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 0.96 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 1.12 sec) water_3_dist_2_restr.inp 0.705966204146E-03 OK ( 1.21 sec) interface.inp -0.582242994901E+00 OK ( 0.18 sec) interface-2.inp - OK ( 0.17 sec) mfi_geo.inp 0.1229559807 OK ( 0.97 sec) mfi_geo2.inp 0.0119785072 OK ( 1.71 sec) mfi_geo3.inp 0.0000039863 OK ( 1.68 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.74 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.77 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.76 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.83 sec) argon_opt_cell.inp -0.1961397747 OK ( 9.22 sec) argon_opt_cell_ks.inp -0.1951755674 OK ( 6.95 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 1.12 sec) Si_tersoff.inp -4.9278652447 OK ( 1.90 sec) nptf_ortho.inp -0.168009364820E+01 OK ( 0.59 sec) nptf_ortho_screen.inp -0.168087079778E+01 OK ( 0.61 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.33 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.31 sec) ch4legendre.inp 0.000337730329915 OK ( 0.04 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.32 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-12 (70 of 248) done in 80.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.604250E+00 OK ( 3.54 sec) H2O_tddfpt-t-1.inp 0.304926E+00 OK ( 4.80 sec) NO_tddfpt-s-1.inp 0.403576E+00 OK ( 13.13 sec) NO_tddfpt-t-1.inp 0.370438E+00 OK ( 13.23 sec) H2O_tddfpt-s-2.inp 0.547986E+00 OK ( 3.30 sec) H2O_tddfpt-t-2.inp 0.548674E+00 OK ( 3.95 sec) NO_tddfpt-t-2.inp 0.409701E+00 OK ( 13.16 sec) H2O_tddfpt-s-3.inp 0.549866E+00 OK ( 3.14 sec) H2O_tddfpt-t-3.inp 0.588369E+00 OK ( 4.59 sec) NO_tddfpt-s-3.inp 0.504784E+00 OK ( 10.38 sec) NO_tddfpt-t-3.inp 0.443382E+00 OK ( 13.55 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-tddfpt (65 of 248) done in 94.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-gapw-4 (82 of 248) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QMMM/SE/regtest (83 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525916 OK ( 6.02 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448824589 OK ( 4.77 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205540834 OK ( 4.85 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448824589 OK ( 4.58 sec) MD-1.inp -8.09070010079872 OK ( 18.42 sec) MD-2_OT.inp -8.08815690665702 OK ( 18.82 sec) MD-2_no_OT.inp -8.08817594704164 OK ( 19.18 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-admm-4 (74 of 248) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-7-2 (84 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109222237 OK ( 10.73 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 10.55 sec) c2h2-gpw-off.inp -12.47387109222238 OK ( 10.60 sec) c2h2-gpw-off.inp 0.261219 OK ( 10.70 sec) c2h2-gpw-reduce.inp -12.47387109222237 OK ( 10.85 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 10.96 sec) c2h2-gpw-restore.inp -12.47387109222237 OK ( 10.95 sec) c2h2-gpw-restore.inp 0.261219 OK ( 10.51 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-lvlshift (71 of 248) done in 91.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886950 OK ( 34.99 sec) H2O_mixed_periodic_planar.inp -17.23057683721552 OK ( 38.93 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192665 OK ( 20.88 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-ps-implicit-2-2 (67 of 248) done in 97.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388133892 OK ( 2.41 sec) H2O-rks-otcg.inp 0.00810424612798 OK ( 3.18 sec) H2O-uks-diag.inp 0.00708260994890 OK ( 2.51 sec) H2O-uks-otcg.inp 0.00708256763213 OK ( 4.09 sec) H2O-rks-diag-mulliken.inp 0.04016461184285 OK ( 2.42 sec) H2O-rks-otcg-mulliken.inp 0.04016161498595 OK ( 3.48 sec) H2O-uks-diag-mulliken.inp 0.04340477284229 OK ( 2.54 sec) H2O-uks-otcg-mulliken.inp 0.04340807278194 OK ( 3.46 sec) H2O-rks-diag-lowdin.inp 0.03063888608549 OK ( 1.11 sec) H2O-rks-otcg-lowdin.inp 0.03063889566710 OK ( 0.34 sec) H2O-uks-diag-lowdin.inp 0.03279091877786 OK ( 1.47 sec) H2O-uks-otcg-lowdin.inp 0.03279099850956 OK ( 1.60 sec) H2O-rks-u_ramping.inp 0.04016157929758 OK ( 7.48 sec) H2O-uks-u_ramping.inp 0.04016672583105 OK ( 12.11 sec) H2O-rks-u_ramping_reset.inp 0.04016030391026 OK ( 9.94 sec) H2O-uks-u_ramping_reset.inp 0.04016518530167 OK ( 15.70 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-plus_u (72 of 248) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-hybrid-4 (87 of 248) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-hfx-periodic (86 of 248) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-nmr-uks-1 (85 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205270836 OK ( 0.48 sec) H2O-qmmm-gauss-1.inp -16.70851092183909 OK ( 7.17 sec) H2O-qmmm-gauss-2.inp -16.86188849951898 OK ( 1.00 sec) H2O-qmmm-gauss-3.inp -16.83342020737358 OK ( 1.22 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 2.35 sec) H2O-qmmm-gauss-5.inp -16.86188849951898 OK ( 0.99 sec) H2O-qmmm-gauss-6.inp -16.78375982392697 OK ( 1.03 sec) H2O-qmmm-gauss-7.inp -16.89896479547880 OK ( 1.02 sec) H2O-qmmm-gauss-8.inp -16.87501328402681 OK ( 0.97 sec) H2O-qmmm-gauss-9.inp -16.69361998788066 OK ( 0.85 sec) H2O-qmmm-gauss-10.inp -16.76034008277381 OK ( 0.75 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 1.42 sec) H2O-qmmm-gauss-12.inp -16.85836829399452 OK ( 1.07 sec) H2O-qmmm-gauss-13.inp -16.67363982385438 OK ( 2.14 sec) H2O-qmmm-none-1.inp -16.8984814277 OK ( 1.60 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 4.33 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 0.96 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 1.89 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 1.98 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 3.18 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 3.30 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414134167 OK ( 19.17 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620359777 OK ( 27.44 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QMMM/QS/regtest-1 (68 of 248) done in 99.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249490 OK ( 19.48 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698964 OK ( 19.60 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272538 OK ( 19.48 sec) si8_noort_broy_wc_direct_ene.inp 555.1772186997 OK ( 20.26 sec) si8_lsd_broy_stm.inp -30.92831595105480 OK ( 7.63 sec) si8_lsd_broy_wc_ene.inp 1440.4657846416 OK ( 6.27 sec) si8_lsd_broy_wc.inp 2032.3804962334 OK ( 6.28 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-gpw-6-2 (69 of 248) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-gapw (88 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012413 OK ( 19.52 sec) Ar_mixed_planar.inp -21.07446762463988 OK ( 16.73 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739783 OK ( 3.07 sec) Ar_spatial_dep_dielec.inp -33.08869360710990 OK ( 14.49 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132566 OK ( 36.39 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-ps-implicit-1-3 (73 of 248) done in 94.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/ATOM/regtest-1 Ac.inp -24338.791030113953 OK ( 0.12 sec) Ag.inp -5315.691187428907 OK ( 0.56 sec) Al.inp -242.815232497788 OK ( 0.41 sec) Am.inp -30427.792798441991 OK ( 0.66 sec) Ar.inp -526.694446799819 OK ( 0.32 sec) As.inp -2260.822276847688 OK ( 0.51 sec) At.inp -21838.167125322681 OK ( 0.09 sec) Au.inp -19017.203789897969 OK ( 0.20 sec) Ba.inp -8135.267022793055 OK ( 0.17 sec) Be.inp -12.028666750855 OK ( 0.08 sec) Bi.inp -21538.492056252573 OK ( 0.77 sec) B.inp -24.642996122822 OK ( 0.36 sec) Bk.inp -29092.102935137122 OK ( 0.32 sec) Br.inp -2573.230344502084 OK ( 0.07 sec) Ca.inp -36.624348718726 OK ( 0.10 sec) Cd.inp -4755.162250522527 OK ( 0.05 sec) Ce.inp -7580.953295739550 OK ( 0.28 sec) Cf.inp -32945.088998310326 OK ( 0.17 sec) C.inp -37.800453482379 OK ( 0.31 sec) Cl.inp -12.014421996940 OK ( 0.11 sec) Cm.inp -32145.587504854819 OK ( 0.16 sec) Co.inp -1380.064008932948 OK ( 0.29 sec) Cr.inp -1048.280115347610 OK ( 0.32 sec) Cs.inp -7783.852858866975 OK ( 0.50 sec) Cu.inp -1660.947580362260 OK ( 0.54 sec) Dy.inp -12424.359254432269 OK ( 0.41 sec) Er.inp -13365.376348109568 OK ( 0.37 sec) Es.inp -28975.418149043009 OK ( 0.06 sec) Eu.inp -11038.900942216109 OK ( 0.39 sec) Fe.inp -1269.185907354047 OK ( 0.08 sec) F.inp -24.155930244393 OK ( 0.10 sec) Fm.inp -31274.345815344688 OK ( 0.35 sec) Fr.inp -24256.533496930424 OK ( 0.39 sec) Ga.inp -141.305136524845 OK ( 0.16 sec) Gd.inp -10382.687670791551 OK ( 0.29 sec) Ge.inp -2076.605271023540 OK ( 0.72 sec) He.inp -2.855160426154 OK ( 0.06 sec) Hf.inp -14315.157855084744 OK ( 0.27 sec) Hg.inp -18489.969415112180 OK ( 0.71 sec) H.inp -0.457648648451 OK ( 0.08 sec) Ho.inp -12061.463640656380 OK ( 0.38 sec) I.inp -6277.337937891367 OK ( 0.05 sec) In.inp -5742.002592064512 OK ( 0.49 sec) Ir.inp -16809.392853649293 OK ( 0.56 sec) K.inp -599.894767798057 OK ( 0.05 sec) Kr.inp -1202.238539503367 OK ( 0.13 sec) La.inp -8907.178393447975 OK ( 0.15 sec) Li.inp -7.448964316275 OK ( 0.05 sec) Lr.inp -33560.761446558630 OK ( 0.23 sec) Lu.inp -13847.754838320001 OK ( 0.16 sec) Md.inp -32034.920390459069 OK ( 0.23 sec) Mg.inp -199.838235999810 OK ( 0.06 sec) Mn.inp -1148.426745992360 OK ( 0.28 sec) Mo.inp -7.280764062212 OK ( 0.12 sec) Na.inp -162.164361900050 OK ( 0.79 sec) Nb.inp -3788.706944734588 OK ( 0.25 sec) Nd.inp -9285.360557295486 OK ( 0.76 sec) Ne.inp -128.741292431383 OK ( 0.56 sec) Ni.inp -1507.584369129007 OK ( 0.55 sec) N.inp -54.324392743876 OK ( 0.15 sec) No.inp -32781.062987846890 OK ( 0.15 sec) Np.inp -26324.227023421819 OK ( 0.15 sec) O.inp -74.916452218172 OK ( 0.14 sec) Os.inp -16293.593739778900 OK ( 0.29 sec) Pa.inp -25009.637645804221 OK ( 0.28 sec) Pb.inp -19523.620036653530 OK ( 0.55 sec) Pd.inp -4937.941493761915 OK ( 0.57 sec) P.inp -341.025422074613 OK ( 0.96 sec) Pm.inp -9651.249736044896 OK ( 0.37 sec) Po.inp -20670.502303047528 OK ( 0.33 sec) Pr.inp -8895.969300207929 OK ( 0.32 sec) Pt.inp -16995.855824396458 OK ( 0.31 sec) Pu.inp -27028.459891878891 OK ( 0.63 sec) Ra.inp -14723.104398983738 OK ( 0.15 sec) Rb.inp -2936.319637163685 OK ( 0.56 sec) Re.inp -15779.783125021475 OK ( 0.17 sec) Rh.inp -4682.991529519680 OK ( 0.10 sec) Rn.inp -21819.776384259396 OK ( 0.74 sec) Ru.inp -4438.882360361491 OK ( 0.33 sec) Sb.inp -6310.230407621421 OK ( 0.27 sec) Sc.inp -758.665287388328 OK ( 0.23 sec) Se.inp -2401.120959563853 OK ( 0.45 sec) Si.inp -289.360567005378 OK ( 0.32 sec) S.inp -398.093297681921 OK ( 0.34 sec) Sm.inp -10038.122558654821 OK ( 0.57 sec) Sn.inp -6019.814831869669 OK ( 0.33 sec) Sr.inp -3129.388218546488 OK ( 0.26 sec) Ta.inp -14795.474901677366 OK ( 0.44 sec) Tb.inp -11229.649115708400 OK ( 0.22 sec) Tc.inp -4206.714144398884 OK ( 0.16 sec) Te.inp -6614.277191170422 OK ( 0.47 sec) Th.inp -24362.665311389970 OK ( 0.53 sec) Ti.inp -849.069869775764 OK ( 0.38 sec) Tl.inp -18964.980392422691 OK ( 0.20 sec) Tm.inp -12943.673231341227 OK ( 0.59 sec) U.inp -25598.130377186106 OK ( 0.98 sec) V.inp -941.660675122608 OK ( 0.11 sec) W.inp -15283.018032218433 OK ( 0.37 sec) Xe.inp -5307.534782330818 OK ( 0.28 sec) Yb.inp -13395.794054369171 OK ( 0.21 sec) Y.inp -3333.557345854179 OK ( 0.15 sec) Zn.inp -1699.535304184784 OK ( 0.10 sec) Zr.inp -3536.662607697579 OK ( 0.27 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/ATOM/regtest-1 (75 of 248) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QMMM/QS/regtest-cdft (91 of 248) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-ot-1 (90 of 248) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-nmr-6 (89 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581142 OK ( 5.17 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251469094 OK ( 3.76 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833454131 OK ( 3.39 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251473407 OK ( 7.84 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581145 OK ( 3.92 sec) H2O-hybrid-tpssh_libxc.inp -76.40464600997488 OK ( 4.48 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833454520 OK ( 6.59 sec) H2O-tpssx_libxc.inp -33.88300963207325 OK ( 2.99 sec) diamond_br89_libxc_uks.inp -11.06581614935770 OK ( 51.31 sec) diamond_br89_libxc.inp -11.06581614935770 OK ( 25.86 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-libxc (66 of 248) done in 121.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/SE/regtest-2-2 (92 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845206653692 OK ( 15.54 sec) almo-md-full-x-then-scf.inp -136.986095053499213 OK ( 22.41 sec) almo-md-no-aspc.inp -136.473484271103132 OK ( 8.28 sec) xalmo-scf-md.inp -136.705599282831713 OK ( 15.76 sec) almo-md.inp -136.622582483465806 OK ( 8.74 sec) almo-md-wannier.inp -136.473478972490227 OK ( 5.96 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-almo-md (77 of 248) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-gapw-1 (93 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966911984 OK ( 1.37 sec) H2_pao_exp.inp -1.160920889690758 OK ( 13.15 sec) H2_pao_fock.inp -1.160920879042479 OK ( 11.71 sec) H2_pao_rotinv.inp -1.160920882471318 OK ( 4.08 sec) H2_pao_gth.inp -1.160920853943101 OK ( 7.91 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 6.37 sec) H2_pao_exp_checkgrad.inp - OK ( 1.94 sec) H2_pao_fock_checkgrad.inp - OK ( 3.29 sec) H2_pao_rotinv_checkgrad.inp - OK ( 2.19 sec) H2_pao_gth_checkgrad.inp - OK ( 6.46 sec) H2_pao_fock_checkforces.inp - OK ( 4.76 sec) H2_pao_rotinv_checkforces.inp - OK ( 4.68 sec) H2O_hybrid_ML.inp -17.187378917430138 OK ( 1.93 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-pao-1 (78 of 248) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-ps-implicit-1-1 (94 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557669712722 OK ( 10.39 sec) RI_MP2_H2O_MME.inp -17.054236987683790 OK ( 3.21 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399834596 OK ( 9.21 sec) RI_MP2_CH3.inp -7.284101370683136 OK ( 5.42 sec) opt_basis_O_ext_init.inp -0.09704622641236 OK ( 8.59 sec) opt_basis_O_auto_gen.inp -0.09700205599299 OK ( 9.27 sec) opt_basis_O_num_func.inp -0.09706598536224 OK ( 8.52 sec) RI_MP2_CH3_auto.inp -7.284024028956108 OK ( 5.40 sec) RI_MP2_H2O_svd.inp -17.049450983959126 OK ( 4.35 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-ri-mp2 (79 of 248) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-pao-4 (95 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-nonortho graphite.inp -0.192814784358E+02 OK ( 1.52 sec) graphite2.inp -0.192700098597E+02 OK ( 1.75 sec) graphite3.inp -0.192814784358E+02 OK ( 1.60 sec) graphite-stm.inp - OK ( 13.04 sec) graphite-lumo.inp -15.517030 OK ( 3.50 sec) graph_b111.inp 2.15955388E+01 OK ( 21.18 sec) graph_b111_gapw.inp 1.70661153E+01 OK ( 30.71 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-nonortho (81 of 248) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-kind (96 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681176E+03 OK ( 5.04 sec) O2-UKS-NMR-2.inp 0.681849E+03 OK ( 5.59 sec) O2-UKS-NMR-3.inp 0.681222E+03 OK ( 5.07 sec) O2-UKS-NMR-4.inp 0.714228E+03 OK ( 2.56 sec) O2-UKS-NMR-5.inp 0.681849E+03 OK ( 5.59 sec) O2-UKS-NMR-6.inp 0.681849E+03 OK ( 5.48 sec) O2-UKS-NMR-7.inp 0.681231E+03 OK ( 5.49 sec) O2-UKS-NMR-8.inp 0.681849E+03 OK ( 5.57 sec) O2-UKS-NMR-9.inp 0.681222E+03 OK ( 5.17 sec) O2-UKS-NMR-10.inp 0.681231E+03 OK ( 5.48 sec) O2-UKS-NMR-11.inp 0.681849E+03 OK ( 5.75 sec) O2-UKS-NMR-12.inp 0.681093E+03 OK ( 5.64 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-nmr-uks-1 (85 of 248) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-polar (97 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 2.25 sec) CH4-PBE0_TC.inp -7.94392207396097 OK ( 6.41 sec) CH3-PBE0_TC.inp -7.34351803812911 OK ( 7.34 sec) CH3-PBE0_TC_LRC.inp -7.35848767040131 OK ( 12.93 sec) CH4-PBE0_TC_LRC.inp -7.96099821194788 OK ( 9.44 sec) farming-1.inp - OK ( 12.88 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853659 OK ( 1.78 sec) Ne-periodic-shortrange.inp -772.98184640121030 OK ( 12.30 sec) wB97X-V.inp -1.11098988553660 OK ( 3.84 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-hybrid-4 (87 of 248) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-5 (98 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420359 OK ( 0.34 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482423017 OK ( 0.31 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549252 OK ( 0.46 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310725 OK ( 0.52 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672387 OK ( 0.61 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547741795 OK ( 0.52 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333186 OK ( 0.54 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839851 OK ( 0.65 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699593 OK ( 0.67 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934948 OK ( 0.68 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535751 OK ( 0.46 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410289 OK ( 0.53 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843827 OK ( 0.52 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997920 OK ( 0.49 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055763 OK ( 0.60 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735538 OK ( 0.65 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106034 OK ( 0.69 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522517 OK ( 0.67 sec) UO2-switch2binary_restart-1.inp -77.426302152735047 OK ( 0.64 sec) UO2-switch2binary_restart-2.inp -77.379440574247951 OK ( 0.61 sec) UO2-switch2binary_restart-3.inp -77.372160495540044 OK ( 0.67 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184137358864 OK ( 0.72 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600962788110 OK ( 0.65 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969918737873 OK ( 2.57 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440298183958134 OK ( 2.75 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246616984 OK ( 2.21 sec) UO2-2x2x2-genpot_units.inp -77.461096432231173 OK ( 0.63 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232738 OK ( 0.47 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309471 OK ( 1.75 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722075 OK ( 0.61 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219966 OK ( 2.50 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455303 OK ( 0.47 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101291 OK ( 1.77 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618425 OK ( 0.59 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020459837 OK ( 2.45 sec) UO2-2x2x2-cascade-1.inp -77.223324647985123 OK ( 3.86 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455303 OK ( 0.47 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043114780 OK ( 0.60 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089610 OK ( 0.46 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549252 OK ( 0.47 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266336 OK ( 0.61 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972895 OK ( 0.47 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232738 OK ( 0.46 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377197 OK ( 0.63 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543772 OK ( 0.48 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549252 OK ( 0.51 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915493 OK ( 0.63 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499316 OK ( 0.53 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070566 OK ( 0.55 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774068065 OK ( 0.38 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070623 OK ( 0.40 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827853654 OK ( 1.23 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827851608 OK ( 0.39 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827854933 OK ( 0.48 sec) UO2-4x4x4-fixd.inp -619.588154772235043 OK ( 1.24 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 1.94 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 1.96 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 2.88 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 1.62 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-7-2 (84 of 248) done in 86.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488258815 OK ( 2.49 sec) ZrF2-PM6.inp -986.05934590957168 OK ( 0.69 sec) Hg_cat.inp -17.60873200000000 OK ( 0.28 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.07 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.07 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.07 sec) Fe2.inp -841.18110698087821 OK ( 0.74 sec) FeC.inp -545.05816363206509 OK ( 0.50 sec) FeH_1cat.inp -427.83088810217515 OK ( 0.50 sec) FeH_7cat.inp -144.32569270051397 OK ( 0.43 sec) FeH_8cat.inp -46.77363824958219 OK ( 0.55 sec) FeH_9cat.inp 11798.83943644446481 OK ( 0.11 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968342261 OK ( 2.27 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488258815 OK ( 2.41 sec) CH3Cl2.inp -675.24590158166961 OK ( 1.49 sec) c2h5cl.inp -567.95662868872773 OK ( 10.46 sec) sio2.inp -655.26147156431955 OK ( 3.67 sec) stp1.inp -1789.84713338782581 OK ( 0.23 sec) stp2.inp -1866.80999960500935 OK ( 0.30 sec) stp3.inp -1830.57737362865805 OK ( 0.30 sec) stp4.inp -1855.59205973407825 OK ( 0.28 sec) stp6.inp -1789.84713338782581 OK ( 0.26 sec) scan_zn_1w_cp2k.inp -282.31129947389428 OK ( 2.10 sec) zn_1w_debug.inp -329.29454943617100 OK ( 10.60 sec) H2O-32.inp -10178.11028409550636 OK ( 3.90 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983702 OK ( 0.35 sec) 2h2o_disp1.inp -649.05174548613354 OK ( 0.24 sec) 2h2o_disp2.inp -649.05174548613354 OK ( 0.26 sec) 2h2o_disp3.inp -649.14047694570957 OK ( 0.46 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/SE/regtest-2-2 (92 of 248) done in 61.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504501110 OK ( 3.33 sec) H2O-trunc-auto.inp -75.99943504501110 OK ( 3.38 sec) H2O-coul-0.inp -76.02314790926957 OK ( 2.48 sec) H2O-trunc-auto-md.inp -0.752385976549E+02 OK ( 4.37 sec) CH3-trunc-auto.inp -39.13005530521969 OK ( 3.83 sec) CH3-trunc-1.inp -39.36116309707593 OK ( 5.48 sec) CH3-trunc-auto-md.inp -0.387264302053E+02 OK ( 8.66 sec) CH3-coul-0.inp -39.39910229688928 OK ( 4.89 sec) h2o-respa.inp -76.02310918725370 OK ( 25.47 sec) h2o-respa_restart.inp -76.02267217093703 OK ( 17.45 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-hfx-periodic (86 of 248) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-almo-1 (101 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 2.45 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 1.40 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 2.37 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 2.38 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 2.00 sec) no-gapw-1.inp 0.239535E+04 OK ( 5.08 sec) no-gapw-2.inp 0.134947E+05 OK ( 2.59 sec) no-gapw-3.inp 0.135134E+05 OK ( 3.19 sec) no-gapw-4.inp 0.329471E+03 OK ( 4.66 sec) no-gapw-5.inp 0.163574E+05 OK ( 1.91 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 2.32 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 2.43 sec) no-gapw-1-distributed.inp 0.243668E+04 OK ( 5.20 sec) no-gapw-1-replicated.inp 0.239542E+04 OK ( 5.36 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 2.49 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 2.14 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 1.69 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 1.01 sec) no-gapw-gpw-1.inp 0.162123E+04 OK ( 1.40 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.55 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 3.66 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 3.57 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-nmr-6 (89 of 248) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-nmr-1 (99 of 248) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-1-4 (102 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-ot-1 H2O.inp -17.13993164015303 OK ( 1.32 sec) H2O-print.inp -17.13993164015303 OK ( 3.58 sec) H2O-OT-1.inp -17.13993288492838 OK ( 1.71 sec) H2O-OT-2.inp -17.13993271168250 OK ( 1.48 sec) H2O-OT-3.inp -17.14010565282603 OK ( 5.09 sec) H2O-OT-4.inp -17.13983663781181 OK ( 0.86 sec) H2O-OT-5.inp -17.14028119979585 OK ( 0.49 sec) H2O-OT-6.inp -17.14023441029536 OK ( 2.53 sec) H2-1.inp -0.81434928939886 OK ( 2.11 sec) H2-2.inp -0.80551808334119 OK ( 1.54 sec) H2-3.inp -0.81893458480537 OK ( 2.08 sec) Ar-14.inp -20.95260103651542 OK ( 0.42 sec) Ar-15.inp -20.94915328744440 OK ( 0.57 sec) Ar-16.inp -20.95260103651542 OK ( 0.42 sec) Ar-17.inp -20.94915310647808 OK ( 0.46 sec) Ar-18.inp -20.95260103651542 OK ( 0.38 sec) Ar-19.inp -20.94915329488925 OK ( 0.47 sec) Ar-20.inp -20.95260103651542 OK ( 0.43 sec) Ar-21.inp -20.94915329581157 OK ( 0.47 sec) H2O-7.inp -16.61131961071498 OK ( 0.55 sec) H2O-8.inp -16.81098264028681 OK ( 1.64 sec) H2O-9.inp -16.81101028499616 OK ( 1.13 sec) H2O-10.inp -16.81101154767016 OK ( 1.19 sec) H2O-OT-ASPC-1.inp -17.13993294716181 OK ( 2.52 sec) H2O-OT-ASPC-2.inp -17.13994191007622 OK ( 2.07 sec) H2O-OT-ASPC-3.inp -17.13994199188305 OK ( 2.93 sec) H2O-OT-ASPC-4.inp -17.13994198373086 OK ( 2.81 sec) H2O-OT-ASPC-5.inp -17.13993068757216 OK ( 1.57 sec) H2O-OT-ASPC-6.inp -17.13941008471566 OK ( 1.37 sec) H2O-bs_input.inp -17.13993294311398 OK ( 1.38 sec) H2O-broyden-1.inp -17.16150836007282 OK ( 3.14 sec) H2O-broyden-2.inp -17.16049548007313 OK ( 3.22 sec) H2O-inverse_up.inp -17.14017488226970 OK ( 2.11 sec) H2O-magnetic.inp 0.00000000 OK ( 0.98 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-ot-1 (90 of 248) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/SE/regtest-3-4 (103 of 248) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-ot-2 (100 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QMMM/QS/regtest-cdft HeH-water-noconstraint.inp -2.95332848942811 OK ( 3.66 sec) HeH-water-cdft-state-1.inp - OK ( 17.41 sec) HeH-water-cdft-state-2.inp - OK ( 11.45 sec) HeH-water-mixed-cdft-1.inp 0.318940758389 OK ( 4.80 sec) HeH-water-mixed-cdft-2.inp 0.318940758389 OK ( 6.68 sec) HeH-water-mixed-cdft-3.inp -2.564762048060888 OK ( 13.21 sec) HeH-water-mixed-cdft-4.inp -2.564762048079318 OK ( 18.31 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QMMM/QS/regtest-cdft (91 of 248) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-mp2-3 (104 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414226 OK ( 1.04 sec) H2O-gapw-all.inp -75.88129901176883 OK ( 1.47 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.59 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.58 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.61 sec) H2O-gapwxc-gth.inp -17.16421780562204 OK ( 2.16 sec) H2S-gapw.inp -11.26886317833802 OK ( 0.89 sec) HF_gapw_all_LB.inp -98.78814781391769 OK ( 1.37 sec) OF_gapw_all_lsd_LB.inp -174.10093734141657 OK ( 3.19 sec) H-gapw-all.inp -0.49303180665610 OK ( 0.64 sec) He2-all.inp -5.00398521082518 OK ( 0.94 sec) He2-all-md.inp -5.02915069982269 OK ( 5.30 sec) H2O-gapw-gth-pvh.inp -17.16034506414226 OK ( 1.14 sec) H2O-gapw-all_noortho.inp -75.88145710711663 OK ( 2.63 sec) H2O-gapw-all_localize_noortho.inp 7.0317611595 OK ( 0.89 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 0.97 sec) Be_GAPW.inp -14.78558413889775 OK ( 0.59 sec) Na_atom.inp -154.80563563672627 OK ( 4.39 sec) h2o_dist.inp -17.10541211310300 OK ( 2.56 sec) H2S-gapw-gop.inp -11.25667348915582 OK ( 2.21 sec) H2S-gapw-ot.inp -11.03318649902916 OK ( 0.95 sec) H2S-gapw-gop-ot.inp -11.25777225793768 OK ( 2.42 sec) xrd.inp - OK ( 1.58 sec) HF_gapw_TPSS.inp -100.48458714819280 OK ( 34.30 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-gapw (88 of 248) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-sccs-2 (105 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.68 sec) mol.inp -0.713831957463E+02 OK ( 27.58 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.36 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.35 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.10 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.11 sec) water_3_fdbg.inp -348.94150458005089 OK ( 2.04 sec) water_3_fdbg_inv.inp -352.12828908277055 OK ( 2.33 sec) water_3_full.inp -12.8190719912 OK ( 1.03 sec) water_3_full_num.inp -12.8190719693 OK ( 1.00 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 4.62 sec) water_3_walls.inp -0.127764135533E+02 OK ( 4.79 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 4.68 sec) zwitt.inp -0.336338875788E+02 OK ( 3.39 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 9.91 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 10.20 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 10.23 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 11.39 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QMMM/SE/regtest (83 of 248) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-dm-ls-scf-3 (106 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649992146 OK ( 4.93 sec) almo-no-deloc.inp -137.557304848837788 OK ( 4.12 sec) s-almo-no-deloc.inp -376.100811006941456 OK ( 8.95 sec) FH-chain.inp -98.108319996672179 OK ( 6.08 sec) ion-pair.inp -115.006279649266915 OK ( 48.51 sec) LiF.inp -127.539319485646331 OK ( 17.84 sec) zero-electron-frag.inp -98.728605260047289 OK ( 9.91 sec) matrix-iterate.inp -127.379124535900800 OK ( 21.79 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-almo-2 (80 of 248) done in 127.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-hole-funct (107 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725417468 OK ( 8.16 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726265902 OK ( 9.90 sec) Ar_mixed_cuboidal.inp -21.07447022552327 OK ( 18.43 sec) Ar_mixed_cylindrical.inp -21.07447169544875 OK ( 17.89 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467316 OK ( 2.43 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467315 OK ( 2.55 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550814 OK ( 5.92 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-ps-implicit-1-1 (94 of 248) done in 70.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005040 OK ( 7.27 sec) H2_dist_0.9_pao.inp -1.153696829898637 OK ( 8.01 sec) H2_dist_1.2_pao.inp -1.105593015894110 OK ( 6.71 sec) H2_dist_0.9_GP.inp -1.153605590904841 OK ( 0.89 sec) H2_dist_0.9_NN.inp -1.153602373736088 OK ( 3.83 sec) H2_dist_0.9_LAZY.inp -1.153510619354167 OK ( 0.85 sec) H2_GP_pot_checkforces.inp - OK ( 6.29 sec) H2_GP_overlap_checkforces.inp - OK ( 5.69 sec) H2_GP_r12_checkforces.inp - OK ( 6.06 sec) H2_LAZY_checkforces.inp - OK ( 5.85 sec) H2_NN_r12_checkforces.inp - OK ( 8.71 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-pao-4 (95 of 248) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/MC/regtest (108 of 248) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/SE/regtest-3-2 (109 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-gapw-4 CO.inp -111.98853660284672 OK ( 1.55 sec) CO_xastpxfh.inp -92.34078808086259 OK ( 4.76 sec) CO_xastpxfh_locall.inp -92.76703520816193 OK ( 6.08 sec) CO_xastpxfh_150Ry.inp -92.84739365620285 OK ( 6.55 sec) CO_xastpxfh_pdos.inp -92.34078808086259 OK ( 5.35 sec) H2O_gpw.inp -17.10774257571050 OK ( 4.03 sec) Ne-BP.inp -128.04346037104060 OK ( 7.33 sec) H2O_gpw_full_gapw.inp -17.10774257571050 OK ( 4.12 sec) H2O_Onopaw.inp -17.10774257571050 OK ( 4.13 sec) H2O_allnopaw.inp -16.14000416609853 OK ( 28.59 sec) H2O_Hnopaw_pp.inp -14.67461511721912 OK ( 0.93 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 1.54 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 1.60 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 1.67 sec) H2O_Onopaw_gop.inp -17.10699808931049 OK ( 3.79 sec) Fe.inp -1169.32261586004597 OK ( 1.19 sec) H2O_constant_extpot_GAPW.inp -17.15693243216041 OK ( 5.14 sec) H2O_uniform_efield_GAPW.inp -17.15696477358600 OK ( 6.91 sec) O2_xas_beta_spin.inp -20.79715367779691 OK ( 9.73 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-gapw-4 (82 of 248) done in 115.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-bs (110 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049549435 OK ( 16.52 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-sccs-2 (105 of 248) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-dft-filtermat (111 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200878445 OK ( 8.37 sec) CH3_GPW.inp -7.299545357465924 OK ( 12.34 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-mp2-3 (104 of 248) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-nmr-4 (112 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-kind ch2o_1.inp -22.56644338703054 OK ( 0.95 sec) ch2o_2.inp -22.56644338703054 OK ( 0.94 sec) ch2o_3.inp -59.93603129436792 OK ( 0.95 sec) ch2o_4.inp -59.93603129436792 OK ( 0.91 sec) ch2o_5.inp -22.56644338703054 OK ( 0.91 sec) ch2o_6.inp -59.93603129436792 OK ( 0.99 sec) ch2o_7.inp -22.56644338703054 OK ( 0.94 sec) ch2o_8.inp -22.56644338703054 OK ( 0.91 sec) ch2o_9.inp -22.56644338703054 OK ( 0.82 sec) H2_upf.inp -1.13501863314972 OK ( 9.66 sec) H2O_upf.inp -17.11483987758210 OK ( 16.50 sec) CH2O_upf.inp -22.74205700502871 OK ( 22.36 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-kind (96 of 248) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-gpw-7 (113 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-polar h2o_LRraman.inp 0.00613 OK ( 0.67 sec) h2o_LRraman_loc.inp 0.00915 OK ( 14.26 sec) h2o_LRraman_noort.inp 0.02330 OK ( 4.55 sec) H2O_md_polar.inp 0.63532 OK ( 32.34 sec) xTB_LRraman.inp 0.00624 OK ( 0.30 sec) xTB_LRraman_loc.inp 0.00868 OK ( 0.28 sec) h2o_LRraman_LRI.inp 0.00426 OK ( 2.34 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-polar (97 of 248) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-pol (114 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668931740 OK ( 6.71 sec) Al2O3.inp -202.455703790501502 OK ( 3.65 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 3.58 sec) Co_complex.inp -134.129933981833346 OK ( 1.61 sec) N3_rp_md.inp -270.165560049583178 OK ( 10.37 sec) N3_dp_md.inp -270.165693708853951 OK ( 10.60 sec) N3_rp_dp_md.inp -270.165612978419233 OK ( 10.45 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/SE/regtest-3-4 (103 of 248) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-6 (115 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 13.66 sec) JAC_us.inp -0.123302841454E+03 OK ( 13.49 sec) JAC_gen.inp -0.125331681881E+03 OK ( 14.23 sec) arginine.inp 0.109450724370E+00 OK ( 0.43 sec) arginine0.inp 0.115267385339E+00 OK ( 0.38 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.36 sec) water_reord.inp 0.183700943310E-02 OK ( 1.26 sec) phenobenz.inp 0.218738848255E+00 OK ( 0.45 sec) liquid.inp -0.857747949868E+02 OK ( 1.52 sec) wat125.inp -0.201482786158E+01 OK ( 0.52 sec) wat125_Tanneal.inp 125.767 OK ( 0.47 sec) wat125_Tanneal_restart.inp 443.013 OK ( 0.46 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 1.10 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.17 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.14 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.43 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 0.92 sec) acn-2.inp - OK ( 1.08 sec) H2OFe-5_75-2.inp - OK ( 0.40 sec) I3.inp 0.130398739829E+02 OK ( 0.29 sec) water_tip4p.inp -0.111390529409E-01 OK ( 1.86 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-5 (98 of 248) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-ps-implicit-1-2 (116 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 2.73 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 2.38 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 3.01 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 2.65 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 2.61 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 3.00 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 3.00 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 2.77 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 3.00 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 2.74 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 2.78 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 3.02 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 2.77 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 2.71 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 10.14 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-nmr-1 (99 of 248) done in 58.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-almo-1 almo-x.inp -137.653122944336587 OK ( 3.68 sec) almo-guess.inp -137.653042893416284 OK ( 9.16 sec) almo-scf.inp -137.652214083887742 OK ( 9.70 sec) almo-d.inp -85.963944793597179 OK ( 18.62 sec) almo-fullx.inp -137.653899517584364 OK ( 4.51 sec) almo-fullx-then-scf.inp -137.653043387706020 OK ( 7.00 sec) almo-then-wannier.inp -137.653091046048388 OK ( 4.75 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-almo-1 (101 of 248) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-dft-vdw-corr-2 (118 of 248) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/SE/regtest-2-1 (117 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-ot-2 N3-1.inp -29.59821176173585 OK ( 0.54 sec) N3-2.inp -29.65932125330471 OK ( 2.28 sec) N3-3.inp -29.49104040647375 OK ( 2.71 sec) N3-4.inp -29.21393266862437 OK ( 2.76 sec) N3-5.inp -29.50636857435343 OK ( 5.27 sec) N3-6.inp -29.47155900754170 OK ( 2.71 sec) N3-7.inp -29.34245996486251 OK ( 3.53 sec) N3-8.inp -27.49588880558374 OK ( 2.42 sec) N3-9.inp -29.51855312688016 OK ( 2.17 sec) N3-10.inp -29.76885496572848 OK ( 1.47 sec) H2O-sic-ad-1.inp -16.09479367270069 OK ( 0.86 sec) H2O-sic-ad-2.inp -16.19211475612121 OK ( 1.04 sec) H-1.inp -0.48747822927140 OK ( 0.39 sec) H-2.inp -0.48747588716604 OK ( 0.36 sec) H2O-1.inp -15.42239209734336 OK ( 0.42 sec) H2O.inp -17.16150637178117 OK ( 1.54 sec) H2O-dist-1.inp -34.28553811387586 OK ( 0.80 sec) H2O-dist-2.inp -34.28553811387586 OK ( 0.81 sec) H2O-dist-3.inp -34.28553811387584 OK ( 0.73 sec) H2O-dist-4.inp -34.28553811387586 OK ( 0.76 sec) H2O-dist-8.inp -33.47012389900128 OK ( 0.33 sec) H2_trip.inp -0.71619563505473 OK ( 0.85 sec) C-sic-1.inp -5.25260234791275 OK ( 1.91 sec) C-sic-2.inp -5.28420620593517 OK ( 1.22 sec) C_ot.inp -5.33746454516253 OK ( 0.61 sec) C_fermi.inp -5.34109284627945 OK ( 0.58 sec) Al_fermi.inp -8.17296838750618 OK ( 3.01 sec) H2O-plan-2.inp - OK ( 1.66 sec) H2O-plan-3.inp - OK ( 2.10 sec) H2O-broy.inp -15.92280592861541 OK ( 0.68 sec) H2O-dist-17.inp -33.47012389900128 OK ( 0.34 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-ot-2 (100 of 248) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-sparsity (119 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-gapw-1 CO.inp -110.24233125204854 OK ( 0.96 sec) CO_xastphh.inp -100.25171072119457 OK ( 1.75 sec) CO_xastphh_r.inp -90.51322995242352 OK ( 3.76 sec) CO_xastpfh.inp -79.09997117400219 OK ( 4.91 sec) CH3SH_xastpfh_overlap.inp -430.51912534155178 OK ( 31.38 sec) CH3SH_xastpfh_list.inp -430.51907934798322 OK ( 8.96 sec) c8_pmix_gapw_all.inp -302.63376739633401 OK ( 9.69 sec) c8_pmix_gapw_all_xashh.inp -297.77088288763338 OK ( 7.35 sec) c8_broy_gapw_all.inp -303.76231051465686 OK ( 2.18 sec) c8_broy_gapw_all_xashh.inp -296.95066303779527 OK ( 18.42 sec) CO_xastpfh_gsot.inp -79.09997113686531 OK ( 5.92 sec) CO_xastpflex.inp -104.77564814885731 OK ( 21.79 sec) CO_xastpflex_c0.3l0.7.inp -96.35022948293764 OK ( 3.11 sec) CO_xastpflex_c0.3.inp -96.24333752602617 OK ( 3.10 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-gapw-1 (93 of 248) done in 131.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-admm-2 (120 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931217 OK ( 5.87 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832472 OK ( 6.63 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710761742 OK ( 1.33 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850055909 OK ( 1.27 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290239776 OK ( 0.48 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605729639 OK ( 2.35 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854821465 OK ( 1.28 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835152 OK ( 7.40 sec) CH_GV09_1.0.inp -4.43307760722272 OK ( 12.48 sec) H2O_GV09_1.0.inp -13.36025091212359 OK ( 14.24 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-hole-funct (107 of 248) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-double-hybrid-2 (121 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 1.02 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818486 OK ( 3.99 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106016 OK ( 2.40 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 1.89 sec) multipole_dipole.dbg_f_real.inp -0.386351982869722 OK ( 0.75 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345726 OK ( 3.63 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 2.25 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 3.33 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621473 OK ( 4.11 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.57 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.31 sec) multipole_ch_dip.dbg_st.inp 0.0000000140 OK ( 2.29 sec) multipole_ch_dip_qu.dbg_st.inp 0.0000000363 OK ( 1.39 sec) multipole_ch_qu.dbg_st.inp 0.0000000514 OK ( 1.28 sec) multipole_charge.dbg_st.inp 0.0000000017 OK ( 0.38 sec) multipole_dip_qu.dbg_st.inp 0.0000000326 OK ( 1.25 sec) multipole_dipole.dbg_st.inp 0.0000000107 OK ( 2.17 sec) multipole_quadrupole.dbg_st.inp 0.0000000579 OK ( 2.64 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 1.46 sec) water_charge_array.inp -0.396436748361E-03 OK ( 1.41 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 1.15 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 1.17 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 1.70 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 1.64 sec) argon_atprop.inp -0.211229963864E+00 OK ( 5.49 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 2.15 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 5.00 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 1.76 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-1-4 (102 of 248) done in 73.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 0.51 sec) H2O-32-dftb-ls-8.inp -65.156509052448342 OK ( 0.50 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112366 OK ( 0.36 sec) H2_curvy-1.inp -27.808687287777055 OK ( 2.20 sec) H2_curvy-2.inp -27.808687287777062 OK ( 6.20 sec) H2_curvy-3.inp -27.808687287777055 OK ( 2.26 sec) H2O-chebyshev-01.inp -32.574187281046825 OK ( 1.35 sec) H2O-ewindow-01.inp -17.178459065016838 OK ( 9.09 sec) H2O-dft-ecube.inp -51.496123150108922 OK ( 6.26 sec) H2O-dipole.inp 0.48621123 OK ( 4.57 sec) H2O-restart-write.inp -51.496123150108922 OK ( 4.38 sec) H2O-restart-read.inp -51.496123419141625 OK ( 2.03 sec) H2O-restart-read-curvy.inp -51.496124074418276 OK ( 2.77 sec) H2O-curvy-prop.inp -17.163926787927849 OK ( 4.75 sec) H2O-dftb-tc2-1.inp -65.156509348969877 OK ( 0.44 sec) H2O-dftb-tc2-2.inp -65.156509348964875 OK ( 0.43 sec) ch4_DIIS-TRS4.inp -7.995026750654134 OK ( 0.84 sec) cho_DIIS-TRS4.inp -22.137028020221507 OK ( 1.47 sec) C_TRS4.inp -5.308614065940786 OK ( 4.94 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-dm-ls-scf-3 (106 of 248) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-dm-ls-scf-1 (123 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.06 sec) O2.inp -23.350344185743424 OK ( 2.45 sec) H2O-3.inp -23.374149178307540 OK ( 7.40 sec) N3-rp_colvar.inp -270.215634431175090 OK ( 9.46 sec) Periclase.inp -44.998481897029933 OK ( 2.82 sec) Periclase_2.inp -42.823082220893411 OK ( 6.38 sec) H2O-MNDO-KDSOd.inp -351.37908064005416 OK ( 2.57 sec) LM-KSDO.inp -5270.28169316255571 OK ( 4.65 sec) LM-KSDO-D.inp -5270.37710158087975 OK ( 6.72 sec) SiO2.inp -2190.75485208668670 OK ( 10.32 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/SE/regtest-3-2 (109 of 248) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-admm-dm (124 of 248) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/SE/regtest (122 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833342862 OK ( 10.64 sec) cu2cl6_m3_std.inp -169.43148291864452 OK ( 10.64 sec) cu2cl6_m1_clp6cud9.inp -183.98920658845319 OK ( 11.12 sec) cu2cl6_m3_clp6cud9.inp -183.76051966167017 OK ( 10.62 sec) o2.inp -31.67129696552736 OK ( 13.65 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-bs (110 of 248) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-md-extrap (125 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 1.04 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 2.76 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 2.42 sec) o2-gapw-uks-1.inp 0.754417E+03 OK ( 6.38 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 0.93 sec) c2h2_list-1.inp 0.287950E+03 OK ( 3.34 sec) no_list-1.inp 0.105739E+04 OK ( 5.17 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 4.49 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 6.33 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 2.99 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 1.87 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 2.44 sec) o2-gapw-uks-restart-1.inp 0.754417E+03 OK ( 6.33 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-nmr-4 (112 of 248) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-double-hybrid-3 (126 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985508768 OK ( 6.44 sec) H2O_DSD-BLYP.inp -76.311305833143180 OK ( 6.38 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-double-hybrid-2 (121 of 248) done in 15.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641264786 OK ( 11.78 sec) Si_bulk8-2.inp -31.297821641264786 OK ( 11.44 sec) Si_bulk8-3.inp -31.297821641275164 OK ( 11.28 sec) Si_bulk8-4.inp -31.297821641259407 OK ( 11.57 sec) Si_bulk8-5.inp -31.297821644576942 OK ( 12.15 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-dft-filtermat (111 of 248) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-gpw-2-2 (128 of 248) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-ps-implicit-2-3 (127 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 2.58 sec) MC_QS_restart.inp -51.34909000 OK ( 3.24 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 3.05 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 2.73 sec) GEMC_swap_box1.inp 0.55872200 OK ( 5.51 sec) canonical.inp 0.55333815 OK ( 0.22 sec) canonical_bias.inp 0.38566238 OK ( 0.63 sec) virial.inp -.723498E+03 OK ( 1.10 sec) hmc.inp -2.49775342 OK ( 12.59 sec) MC_QS_cluster.inp -123.50714373337345 OK ( 38.06 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/MC/regtest (108 of 248) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-epr-1 (129 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216396078 OK ( 5.15 sec) si8_broy_kry.inp -31.06534449863756 OK ( 7.70 sec) si8_broy_kry_r.inp -31.06537126804706 OK ( 15.70 sec) H2O-meta-mindisp.inp -0.171442928644E+02 OK ( 4.28 sec) H2O-meta-mindisp2.inp -0.171500041399E+02 OK ( 4.98 sec) si8_broy_lsd.inp -31.14863007675820 OK ( 9.59 sec) md-01.inp -0.116386167897E+01 OK ( 10.38 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-gpw-7 (113 of 248) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-4 (130 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523320622 OK ( 6.30 sec) CH3_B2PLYP_allelec.inp -39.834792818663480 OK ( 14.92 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-double-hybrid-3 (126 of 248) done in 24.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.13 sec) H2OandI-dangchang.inp -0.264972264736E+01 OK ( 18.67 sec) deca_cg.inp -0.710872118265618 OK ( 0.44 sec) deca_sc.inp -0.252779471272457 OK ( 0.81 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.07 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.13 sec) nacl_cg.inp -160.303854183954797 OK ( 2.28 sec) nacl_sc.inp -160.303854183864075 OK ( 4.75 sec) quartz_cg.inp 0.110910625643E+02 OK ( 14.40 sec) quartz_sc.inp 0.110910625668E+02 OK ( 13.60 sec) flibe.inp -0.117512040363E+01 OK ( 0.27 sec) fli_small1.inp 1.310083443876858 OK ( 0.07 sec) fli_small2.inp -0.280532103030175 OK ( 0.07 sec) fli_small3.inp -0.204261021617205 OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-pol (114 of 248) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-hybrid-3 (132 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587665 OK ( 1.44 sec) Ar-ref-2.inp -42.09263109461518 OK ( 1.65 sec) Ar-ref-3.inp -42.11488990470016 OK ( 9.62 sec) Ar-ref-4.inp -42.28547136845751 OK ( 12.72 sec) Ar-ref-5.inp -42.11488990470018 OK ( 3.48 sec) Ar-ref-6.inp -42.28547136845757 OK ( 4.13 sec) Ar-ref-7.inp -42.28547136845757 OK ( 4.01 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-sparsity (119 of 248) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-excl-R (133 of 248) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-3 (131 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797545 OK ( 9.55 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672462 OK ( 10.82 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209010 OK ( 11.88 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230253 OK ( 2.28 sec) Ar_neumann.inp -21.07453252008565 OK ( 19.67 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-ps-implicit-1-2 (116 of 248) done in 58.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 1.22 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 1.20 sec) JAC_distr.inp -0.123353543684E+03 OK ( 15.94 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.37 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.18 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 1.21 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.63 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 4.69 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.81 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.28 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.14 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 0.88 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 0.88 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 0.93 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 1.33 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 1.31 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 1.36 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 1.34 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 1.36 sec) cubane_15.inp 0.1143720633 OK ( 0.78 sec) cubane_0.inp 0.1143720633 OK ( 0.77 sec) cf_genpot_debug.inp - OK ( 0.37 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 2.06 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 1.25 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.92 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.15 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.14 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.15 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.55 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.57 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.33 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.37 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.38 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-6 (115 of 248) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-excl-G (135 of 248) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QMMM/QS/regtest-3 (134 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055041135 OK ( 1.59 sec) H2-big-2.inp -27.808422055528254 OK ( 1.56 sec) H2-big-3.inp -27.808586398678841 OK ( 1.61 sec) H2-big-4.inp -27.808505168773866 OK ( 1.57 sec) H2-big-5.inp -18.233645147453643 OK ( 0.69 sec) H2-big-6.inp -18.233645147453643 OK ( 0.60 sec) H2-big-7.inp -27.808422055041135 OK ( 2.92 sec) H2-big-8.inp -27.808422055041135 OK ( 2.71 sec) H2-big-9.inp -27.808395635731461 OK ( 1.58 sec) H2-big-10.inp -27.861568814070665 OK ( 6.60 sec) H2-big-11.inp -27.861591270147809 OK ( 11.64 sec) H2-big-12.inp -27.808422055041135 OK ( 1.47 sec) H2O-32-se-ls-2.inp -91.844809918117363 OK ( 1.50 sec) H2-big-nimages.inp -27.808422055041135 OK ( 1.57 sec) H2O-32-dftb-ls-2.inp -32.574187281046825 OK ( 0.40 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537354 OK ( 1.34 sec) H2O-32-dftb-ls-3.inp -65.156508566365318 OK ( 0.42 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-dm-ls-scf-1 (123 of 248) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/ATOM/regtest-2 (136 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246289273 OK ( 8.60 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080372851 OK ( 10.26 sec) CH3-BP-CAUCHY.inp -7.36936246289273 OK ( 8.88 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080372850 OK ( 9.97 sec) CH4-BP-MO_DIAG.inp -8.07859057522327 OK ( 5.06 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522327 OK ( 5.05 sec) CH4-BP-NONE.inp -8.07630758920012 OK ( 5.09 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-admm-2 (120 of 248) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-lrigpw (137 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/SE/regtest H2O-MNDO.inp -351.41062851273364 OK ( 0.10 sec) c2h4.inp -311.78373390456755 OK ( 0.10 sec) ch2o.inp -475.58698781898715 OK ( 0.16 sec) ch4.inp -180.05471494670985 OK ( 0.10 sec) ch4-restart.inp -180.05471494670988 OK ( 0.07 sec) h2o.inp -348.56201315272011 OK ( 0.30 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.43 sec) h2op.inp -325.35457974557704 OK ( 0.14 sec) hcn.inp -346.49686119222827 OK ( 0.11 sec) hf.inp -499.98506659307844 OK ( 0.33 sec) nh4.inp -256.98965446201566 OK ( 0.20 sec) st.inp -2068.33296097104312 OK ( 0.81 sec) ch4-ot.inp -180.05385433112994 OK ( 0.30 sec) h2o_lsd-ot.inp -348.56201309940195 OK ( 5.19 sec) O-ROKS.inp -316.09951999999998 OK ( 0.06 sec) O2-ROKS.inp -641.56947944509830 OK ( 0.40 sec) NO2-ROKS.inp -746.41195754911655 OK ( 0.41 sec) c2h4_rm1.inp -306.76506723638977 OK ( 0.11 sec) h2op_2.inp -329.25843414660994 OK ( 1.07 sec) h2po4.inp -2630.34613336933171 OK ( 3.38 sec) geom.inp -5484.98115383715140 OK ( 4.83 sec) b2h6_pm6.inp -191.26932146375401 OK ( 0.33 sec) ch2o_pm6.inp -440.23051289700771 OK ( 0.28 sec) hcn_pm6.inp -314.52868313880833 OK ( 0.28 sec) H2O-MNDOD.inp -351.41062850631795 OK ( 0.32 sec) hcl.inp -277.98253318495540 OK ( 0.22 sec) brcl.inp -421.70439235613480 OK ( 0.37 sec) sih_x.inp -96.26092844300446 OK ( 0.22 sec) sih_y.inp -96.26092844300446 OK ( 0.20 sec) tio.inp -349.24954119989445 OK ( 0.35 sec) tio_noheader.inp -349.24954119989445 OK ( 0.28 sec) H2O-MNDO-si.inp -351.41062850810101 OK ( 0.08 sec) H2O-MNDO-si-nc.inp -351.41062851273364 OK ( 0.09 sec) h2o_gks.inp -312.50238362395942 OK ( 0.10 sec) h2o_gks_p.inp -312.50255232278363 OK ( 1.20 sec) h2o_gks_e.inp -312.28506268668770 OK ( 1.05 sec) ice-ewald-mol.inp -2502.02061965270150 OK ( 0.52 sec) ice-ewald-nomol.inp -2502.02061965270241 OK ( 0.51 sec) ice-ewald-r_cut.inp -2502.01852258319150 OK ( 0.49 sec) dimer_atprop.inp -697.08211512092385 OK ( 1.07 sec) h2o_vib.inp 1922.908914 OK ( 2.21 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/SE/regtest (122 of 248) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-lrigpw-2 (138 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273364 OK ( 0.10 sec) c2h4.inp -311.78373390456755 OK ( 0.10 sec) ch2o.inp -475.58698781898659 OK ( 0.16 sec) ch4.inp -180.05471494670985 OK ( 0.10 sec) ch4-restart.inp -180.05471494670988 OK ( 0.07 sec) h2o.inp -348.56201315272000 OK ( 0.30 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.42 sec) h2op.inp -325.35457974557704 OK ( 0.13 sec) hcn.inp -346.49686119222827 OK ( 0.10 sec) hf.inp -499.98506659307861 OK ( 0.38 sec) nh4.inp -256.98965446201572 OK ( 0.19 sec) st.inp -2068.33296097918901 OK ( 0.82 sec) ch4-ot.inp -180.05385433112994 OK ( 0.30 sec) h2o_lsd-ot.inp -348.56201309940190 OK ( 5.25 sec) O-ROKS.inp -316.09951999999998 OK ( 0.07 sec) O2-ROKS.inp -641.56947944509795 OK ( 0.38 sec) NO2-ROKS.inp -746.41195758854064 OK ( 0.36 sec) hf_z.inp -499.28113628477735 OK ( 0.38 sec) h2o_meta.inp -0.127588615393E+02 OK ( 3.62 sec) H2O-PDDG.inp -327.87747718063770 OK ( 0.10 sec) b2h6_pm6.inp -191.26932146375478 OK ( 0.34 sec) ch2o_pm6.inp -440.23051289700749 OK ( 0.28 sec) hcn_pm6.inp -314.52868313880816 OK ( 0.28 sec) md.inp -233.396761017515246 OK ( 2.85 sec) O2-ROKS-PM6.inp -580.14588779285600 OK ( 0.48 sec) hcl.inp -279.22122951626670 OK ( 9.60 sec) hcl_ot.inp -279.22471953348071 OK ( 17.14 sec) hcl_z.inp -279.21403016786428 OK ( 8.24 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/SE/regtest-2-1 (117 of 248) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-admm-3 (139 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-md-extrap extrap-1.inp -34.29743948288449 OK ( 1.86 sec) extrap-2.inp -34.29743973262728 OK ( 2.09 sec) extrap-3.inp -34.29743973259225 OK ( 2.00 sec) extrap-4.inp -23.96814208874569 OK ( 2.17 sec) extrap-5.inp -34.29743973259225 OK ( 1.95 sec) extrap-6.inp -34.29743996643140 OK ( 1.82 sec) extrap-7.inp -24.76644638274704 OK ( 2.21 sec) extrap-8.inp -34.29743818524956 OK ( 1.56 sec) extrap-9.inp -34.29743969070998 OK ( 2.18 sec) extrap-10.inp -34.29743973259225 OK ( 1.87 sec) extrap-1-far.inp -34.03789137521021 OK ( 1.65 sec) extrap-2-far.inp -34.03789135561563 OK ( 1.57 sec) extrap-3-far.inp -34.03789135566728 OK ( 1.61 sec) extrap-4-far.inp -34.03789135567882 OK ( 1.66 sec) extrap-5-far.inp -34.03789135566728 OK ( 1.61 sec) extrap-6-far.inp -34.03789123925031 OK ( 1.77 sec) extrap-7-far.inp -34.03789133026787 OK ( 1.97 sec) extrap-8-far.inp -34.03789135566646 OK ( 1.59 sec) extrap-9-far.inp -34.03789156693585 OK ( 2.22 sec) extrap-10-far.inp -34.03789135566728 OK ( 1.64 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-md-extrap (125 of 248) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-cdft-3 (140 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245524876 OK ( 9.36 sec) CH3-BP-NONE_DM.inp -7.36784986949234 OK ( 9.17 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787150447 OK ( 10.16 sec) CH4-BP-NONE_DM.inp -8.07630758920032 OK ( 5.09 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364430 OK ( 5.79 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448824589 OK ( 4.51 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554813 OK ( 6.49 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-admm-dm (124 of 248) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-gw-cubic (141 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674841393 OK ( 5.67 sec) H2O-meta.inp -17.16168353864566 OK ( 5.39 sec) H2O-meta_res0.inp -17.16173774136354 OK ( 2.41 sec) H2O-meta_res1.inp -17.16200759021188 OK ( 1.48 sec) H2O-meta_res2.inp -17.16019189138903 OK ( 3.44 sec) H2O-meta_res3.inp -17.16211383661781 OK ( 3.28 sec) H2O-tpss.inp -34.47564039699694 OK ( 2.48 sec) H2O-tpss_new.inp -34.47564039699694 OK ( 2.33 sec) farming.inp - OK ( 4.38 sec) H2O-meta_coord.inp -0.171568202244E+02 OK ( 5.58 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 3.14 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 3.42 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-gpw-2-2 (128 of 248) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-double-hybrid-1 (142 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134796 OK ( 35.32 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400041285 OK ( 15.76 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-ps-implicit-2-3 (127 of 248) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-mp2-4 (143 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 2.30 sec) dftd3_t5.inp -0.00012095226817 OK ( 2.43 sec) dftd3_t6.inp -84.2986351038 OK ( 4.82 sec) dftd3_t7.inp -84.2986244998 OK ( 4.82 sec) dftd3_t8.inp -0.00115782786021 OK ( 8.17 sec) dftd3_t9.inp -0.00115772641844 OK ( 3.02 sec) dftd3_t10.inp -0.00117296325816 OK ( 3.09 sec) dftd3_t11.inp -84.2986400085 OK ( 5.19 sec) dftd3_t12.inp -0.00117296325816 OK ( 3.02 sec) dftd3_t13.inp -0.00045037056834 OK ( 0.85 sec) dftd3_t14.inp -0.00022349123009 OK ( 0.80 sec) argon-vdW-DF1.inp -85.01056741077612 OK ( 1.55 sec) argon-vdW-DF2.inp -85.17259771466483 OK ( 1.57 sec) argon-vdW-DF-cx.inp -84.51209337687466 OK ( 1.53 sec) argon-vdW-DF1-C09.inp -84.47124087399084 OK ( 1.49 sec) argon-vdW-DF-optB88.inp -84.80655410403898 OK ( 2.65 sec) argon-vdW-DF-optPBE.inp -84.80939078848493 OK ( 2.85 sec) argon-vdW-DF2-b86r.inp -84.59933848151863 OK ( 1.50 sec) argon-vdW-DF-cx0p.inp -42.28866253952497 OK ( 21.70 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-dft-vdw-corr-2 (118 of 248) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-sym-3 (144 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 8.08 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 11.41 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 10.34 sec) NO2-EPR-keys-1.inp -0.137161E-02 OK ( 7.36 sec) H2Om.inp -75.90112324269239 OK ( 10.32 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-epr-1 (129 of 248) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-gpw-6-4 (145 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.17 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 0.95 sec) nh3-meta-ref.inp - OK ( 0.45 sec) nh3-meta-ref2.inp - OK ( 0.18 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 0.92 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 0.92 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 0.78 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 0.91 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 0.87 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 0.93 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 0.86 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.12 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.31 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.31 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.29 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.29 sec) H2O-restraint_3x3.inp 0.769155421056E-03 OK ( 0.12 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.30 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.30 sec) loop.inp -0.110975214201E+01 OK ( 0.47 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.35 sec) cyhex.inp 0.334467445119E-01 OK ( 0.48 sec) cycbut.inp 0.146699955633E+00 OK ( 0.47 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.16 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.15 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.15 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.15 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.14 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.17 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.32 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.19 sec) acn_respa.inp -0.161228239673E+00 OK ( 0.81 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.27 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.98 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.40 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.27 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.27 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 0.90 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 0.91 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.24 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.21 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 0.83 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 0.90 sec) nh3-meta-walks_1r.inp 0.955868401522E-02 OK ( 0.90 sec) nh3-meta-walks_2r.inp 0.146633526522E-01 OK ( 0.79 sec) H2O-meta-combine.inp 0.104312613924E-02 OK ( 0.22 sec) lewis.inp -25.423499443424969 OK ( 0.84 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-4 (130 of 248) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/LIBTEST (146 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155342603121227 OK ( 9.68 sec) H2O_B2PLYP.inp -76.294872753305583 OK ( 5.95 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-double-hybrid-1 (142 of 248) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-5-vib (147 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.13 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.26 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.15 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.39 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.17 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.23 sec) al2o3.inp -0.281494799779E+03 OK ( 0.81 sec) al2o3-res.inp -0.281518554272E+03 OK ( 2.18 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.41 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.43 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.47 sec) nh3_dist_npt.inp -0.612567549413E+00 OK ( 0.51 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.30 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.33 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.35 sec) cu_eam_3.inp -0.089118611086518 OK ( 3.02 sec) NaCl.inp -0.754271873807E+02 OK ( 0.59 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.49 sec) water_2_TS.inp -0.0007023080 OK ( 4.10 sec) water_2_TS_CG.inp -0.0034700359 OK ( 9.22 sec) argon.inp -0.0001787063 OK ( 2.44 sec) 2d_pot.inp -0.3565466437 OK ( 0.16 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.49 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.49 sec) ace_ala_nme-amber.inp -0.1257394724 OK ( 0.53 sec) agpt.inp -0.292077327941E+01 OK ( 1.02 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.15 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.06 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.06 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-3 (131 of 248) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-hfx-stress (148 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.27 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 ( 0.27 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.28 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 ( 0.26 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.26 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 ( 0.27 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.27 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 ( 0.28 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.28 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 ( 0.28 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.25 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-excl-R (133 of 248) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-admm-1 (149 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223300 OK ( 7.94 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401852 OK ( 3.44 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312669 OK ( 3.46 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702333 OK ( 8.82 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245492129 OK ( 2.88 sec) Li-hybrid-MCY3.inp -7.46323602712935 OK ( 12.96 sec) Ne-hybrid-MCY3.inp -128.86159937488998 OK ( 6.35 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-hybrid-3 (132 of 248) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-sym-4 (150 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.21 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 ( 0.24 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.24 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 ( 0.24 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.23 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 ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.23 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 ( 0.23 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.22 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 ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.22 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-excl-G (135 of 248) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-sym-2 (151 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557463598 OK ( 10.19 sec) H2O_ADMM_MP2.inp -17.098151921445659 OK ( 12.14 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-mp2-4 (143 of 248) done in 25.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166135154 OK ( 0.95 sec) C4H10-qmmm-gauss-1.inp -27.99615935895863 OK ( 0.68 sec) C4H10-qmmm-gauss-2.inp -14.5644203759 OK ( 0.89 sec) C4H10-qmmm-gauss-3.inp -16.28646466218870 OK ( 1.63 sec) C4H10-qmmm-gauss-4.inp -14.20640099629951 OK ( 1.66 sec) C4H10-qmmm-gauss-5.inp -14.20640099629950 OK ( 1.67 sec) C4H10-qmmm-gauss-6.inp -14.20640099629961 OK ( 1.63 sec) C4H10-qmmm-gauss-7.inp -14.93841856898771 OK ( 1.63 sec) C4H10-qmmm-gauss-9.inp -14.5593809075 OK ( 0.91 sec) C4H10-qmmm-gauss-10.inp -58.7819435512 OK ( 1.17 sec) C4H10-qmmm-gauss-11.inp -69.4186451941 OK ( 2.35 sec) C11H24-qmmm-gauss-0.inp -27.4305594837 OK ( 2.30 sec) sio2-qmmm-gauss-1.inp -487.25602647620701 OK ( 2.18 sec) sio2-qmmm-gauss-2.inp -487.31898447629760 OK ( 2.17 sec) sio2-qmmm-gauss-3.inp -488.02714101493734 OK ( 1.16 sec) constr.inp -28.2314151412 OK ( 4.10 sec) C4H10-qmmm-gauss-12.inp -14.20640099629962 OK ( 1.55 sec) constr_hb_mm.inp -30.72831524242604 OK ( 2.96 sec) constr_hb_qm.inp -30.55019251857213 OK ( 2.92 sec) water_3_dist.inp -0.171314409831E+02 OK ( 1.35 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QMMM/QS/regtest-3 (134 of 248) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-sym-5 (153 of 248) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-gapw-3 (152 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-cdft-3 HeH-noconstraint.inp -3.01067446615057 OK ( 2.30 sec) HeH-cdft-state-1.inp 0.048406444539 OK ( 3.18 sec) HeH-cdft-state-2.inp 1.819391902441 OK ( 3.25 sec) HeH-mixed-cdft-1.inp 509.054275707895 OK ( 0.62 sec) HeH-mixed-cdft-2.inp 509.054275707895 OK ( 0.63 sec) HeH-mixed-cdft-3.inp 544.950180203995 OK ( 0.66 sec) HeH-mixed-cdft-11.inp 616.641603573403 OK ( 0.63 sec) HeH-mixed-cdft-4.inp -2.432588089626468 OK ( 0.88 sec) HeH-mixed-cdft-5.inp -2.432588089626468 OK ( 0.84 sec) HeH-mixed-cdft-6.inp -2.438344396867012 OK ( 2.96 sec) HeH-mixed-cdft-7.inp -2.438344396867012 OK ( 3.19 sec) HeH-mixed-cdft-12.inp -2.84548287253429 OK ( 0.63 sec) HeH-mixed-cdft-8.inp 509.054275707895 OK ( 0.79 sec) HeH-mixed-cdft-9.inp -2.432588089626468 OK ( 1.00 sec) HeH-mixed-cdft-10.inp -2.438344396867016 OK ( 3.98 sec) HeH-mixed-cdft-13.inp -2.84548287253429 OK ( 0.73 sec) HeH-mixed-cdft-14.inp -2.432588089626467 OK ( 1.08 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-cdft-3 (140 of 248) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-ri-laplace-mp2 (154 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.38 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 ( 0.05 sec) He_5.inp -1.408879880907 OK ( 0.06 sec) F_1.inp -24.171954774816 OK ( 0.14 sec) F_2.inp -24.171954774816 OK ( 0.13 sec) F_3.inp -24.171954774816 OK ( 0.14 sec) F_4.inp -23.517790822115 OK ( 0.09 sec) F_5.inp -23.437623684262 OK ( 0.09 sec) U.inp -25598.253318868792 OK ( 8.27 sec) Ru.inp -15.9518066199 OK ( 3.52 sec) Ru_basis.inp -15.951806619855 OK ( 0.10 sec) Ru_conf.inp -15.9897774741 OK ( 5.19 sec) atom_1.inp -0.462506882641 OK ( 0.09 sec) atom_2.inp -0.356859139125 OK ( 0.08 sec) atom_3.inp -0.462506882641 OK ( 0.10 sec) atom_4.inp -0.146531730136 OK ( 0.10 sec) atom_5.inp -0.462506882641 OK ( 0.09 sec) atom_c1.inp -0.460470116001 OK ( 0.05 sec) atom_c2.inp -0.348633649362 OK ( 0.06 sec) atom_c3.inp -0.460470116001 OK ( 0.06 sec) atom_c4.inp -0.038182392054 OK ( 0.06 sec) atom_c5.inp -0.460470116001 OK ( 0.06 sec) slater_0.inp -2.847630187388 OK ( 0.03 sec) slater_1.inp -526.292493965898 OK ( 0.03 sec) slater_2.inp -24.243036046115 OK ( 0.38 sec) slater_3.inp -2.838751324071 OK ( 0.03 sec) slater_4.inp 8.063992740899 OK ( 0.05 sec) slater_5.inp 109583.1142107928 OK ( 0.07 sec) slater_6.inp 3762956.0625064187 OK ( 0.22 sec) slater_7.inp -2.8616551247 OK ( 1.14 sec) slater_8.inp -0.1875976021 OK ( 0.08 sec) slater_9.inp -525.7615443522 OK ( 0.39 sec) slater_10.inp -2.841058209720 OK ( 0.03 sec) Hg.inp -19601.624766751062 OK ( 3.92 sec) C.inp -37.799871796427 OK ( 0.31 sec) C_ADMM.inp -37.758721798836 OK ( 0.27 sec) C_tpss.inp -37.801438870459 OK ( 0.42 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/ATOM/regtest-2 (136 of 248) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-pexsi (155 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198120 OK ( 6.00 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522327 OK ( 5.27 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105474 OK ( 5.76 sec) CH4-BP-CAUCHY.inp -8.07859057522327 OK ( 5.07 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105474 OK ( 5.55 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554813 OK ( 6.38 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003348061 OK ( 6.17 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-admm-3 (139 of 248) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-sym-1 (156 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.09 sec) c_27_CdSb.inp - OK ( 0.09 sec) c_27_Cementite.inp - OK ( 0.12 sec) c_27_CNCl.inp - OK ( 0.10 sec) c_27_Co2Si.inp - OK ( 0.11 sec) c_27_CrB.inp - OK ( 0.08 sec) c_27_Cu3Sb.inp - OK ( 0.10 sec) c_27_CuSbS2.inp - OK ( 0.13 sec) c_27_CuTe.inp - OK ( 0.08 sec) c_27_Fe2C.inp - OK ( 0.09 sec) c_27_FeB.inp - OK ( 0.09 sec) c_27_FeS2.inp - OK ( 0.09 sec) c_27_Ga3Pt5.inp - OK ( 0.10 sec) c_27_GeS.inp - OK ( 0.08 sec) c_27_gPu.inp - OK ( 0.07 sec) c_27_HgCl2.inp - OK ( 0.09 sec) c_27_I2.inp - OK ( 0.07 sec) c_27_KCNS.inp - OK ( 0.14 sec) c_27_MgB2C2.inp - OK ( 0.18 sec) c_27_MgB4.inp - OK ( 0.11 sec) c_27_MnP.inp - OK ( 0.10 sec) c_27_MoPt2.inp - OK ( 0.07 sec) c_27_PbCl2.inp - OK ( 0.09 sec) c_27_PtSn4.inp - OK ( 0.10 sec) c_27_ReSi2.inp - OK ( 0.09 sec) c_27_Sb2O3.inp - OK ( 0.10 sec) c_27_Sb2S3.inp - OK ( 0.12 sec) c_27_sGa.inp - OK ( 0.06 sec) c_27_SnS.inp - OK ( 0.10 sec) c_27_SSi2.inp - OK ( 0.09 sec) c_27_TiO2.inp - OK ( 0.14 sec) c_27_TiS2.inp - OK ( 0.10 sec) c_27_TlF.inp - OK ( 0.09 sec) c_28_aHg.inp - OK ( 0.06 sec) c_28_arsenic.inp - OK ( 0.06 sec) c_28_bPo.inp - OK ( 0.07 sec) c_28_CO.inp - OK ( 0.08 sec) c_28_corundum.inp - OK ( 0.09 sec) c_28_CoU.inp - OK ( 0.08 sec) c_28_CuPt.inp - OK ( 0.08 sec) c_28_Ga4Ni.inp - OK ( 0.10 sec) c_28_NH3.inp - OK ( 0.09 sec) c_28_NiSSb.inp - OK ( 0.12 sec) c_29_Al12W.inp - OK ( 0.12 sec) c_29_aN2.inp - OK ( 0.06 sec) c_29_BC8.inp - OK ( 0.08 sec) c_29_bixbyite.inp - OK ( 0.20 sec) c_29_SC16.inp - OK ( 0.11 sec) c_29_skutterudite.inp - OK ( 0.12 sec) c_2_aPu.inp - OK ( 0.09 sec) c_2_Cf.inp - OK ( 0.06 sec) c_2_P2I4.inp - OK ( 0.07 sec) c_31_aMn.inp - OK ( 0.18 sec) c_31_AsCu3S4.inp - OK ( 0.12 sec) c_31_C3Pu2.inp - OK ( 0.11 sec) c_31_cl16.inp - OK ( 0.07 sec) c_31_Cu5Zn8.inp - OK ( 0.14 sec) c_31_Fe4C.inp - OK ( 0.09 sec) c_31_MgAgAs.inp - OK ( 0.14 sec) c_31_MgSnCu4.inp - OK ( 0.14 sec) c_31_SiF4.inp - OK ( 0.08 sec) c_31_sulvanite.inp - OK ( 0.13 sec) c_31_zincblende.inp - OK ( 0.11 sec) c_32_Ag2O.inp - OK ( 0.10 sec) c_32_aPo.inp - OK ( 0.07 sec) c_32_aReO3.inp - OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-sym-3 (144 of 248) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-rpa-cubic-scaling (157 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-gw-cubic G0W0_H2O_PBE0.inp 16.66 OK ( 6.50 sec) G0W0_H2O_PBE_periodic.inp 16.42 OK ( 10.72 sec) G0W0_OH_PBE.inp 11.65 OK ( 9.57 sec) G0W0_kpoints_H2O.inp 15.20 OK ( 8.19 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 2.86 sec) G0W0_OH_PBE_svd.inp 11.65 OK ( 9.98 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-gw-cubic (141 of 248) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-cdft-4-3 (158 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.17 sec) wat_freq_norot.inp 1736.710173 OK ( 0.17 sec) wat_freq_freeze.inp -37.593284 OK ( 0.13 sec) wat_mode_sel.inp 3370.329819 OK ( 0.13 sec) wat_mode_sel_range.inp 7.162315 OK ( 0.13 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.49 sec) N3dye_geoopt.inp 0.5616272352 OK ( 14.48 sec) N3dye_vib_bfgs.inp 1503.827055 OK ( 3.08 sec) N3dye_vib_bfgs2.inp 1721.151832 OK ( 1.24 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.28 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.18 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.36 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 1.23 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.34 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-5-vib (147 of 248) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-1-2 (159 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664195 OK ( 2.23 sec) c8_broy.inp -43.77621008751463 OK ( 2.52 sec) c8_broy_gop.inp -44.22132785405611 OK ( 4.63 sec) c8_broy_gapw.inp -41.31719460954858 OK ( 4.41 sec) c8_broy_gapw_gop.inp -41.82739236902552 OK ( 8.47 sec) Ne_nlcc_md.inp -70.15254024270205 OK ( 6.61 sec) c8_broy_elpa.inp -43.77621008751463 OK ( 2.46 sec) Ne_GAPW_nlcc_md.inp -70.17028025545552 OK ( 6.35 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-gpw-6-4 (145 of 248) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-1-3 (160 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731285717 OK ( 10.27 sec) H2_tz2p_lri_diag.inp -1.05776908392391 OK ( 2.98 sec) H2_tz2p_lri_ot.inp -1.10263848158812 OK ( 2.82 sec) O2_opt_lribas.inp 0.0001055025 OK ( 3.93 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 3.71 sec) O2_debug_ints.inp - OK ( 4.45 sec) H2O_lri_stress.inp -17.14960221353827 OK ( 2.69 sec) H2O_lri_inv_autoselect.inp -17.14529622380651 OK ( 1.32 sec) H2O_lri_shg.inp -10.25090613732856 OK ( 1.94 sec) H2O_lri_molopt.inp -17.16068945130991 OK ( 10.99 sec) H2O_lri_ppl.inp 0.00096169 OK ( 10.48 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-lrigpw (137 of 248) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-rtp-2 (161 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920483377 OK ( 7.32 sec) RI_laplace_MP2_CH3.inp -7.261764758834913 OK ( 8.47 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732493408 OK ( 8.86 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-ri-laplace-mp2 (154 of 248) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-gpw-6-3 (162 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.09 sec) c_17_rutile.inp - OK ( 0.09 sec) c_17_sCrFe.inp - OK ( 0.28 sec) c_17_SeTl.inp - OK ( 0.10 sec) c_17_Si2U3.inp - OK ( 0.12 sec) c_17_SiU3.inp - OK ( 0.09 sec) c_17_TCC.inp - OK ( 0.07 sec) c_17_ThH2.inp - OK ( 0.08 sec) c_17_V4Zn5.inp - OK ( 0.11 sec) c_17_zircon.inp - OK ( 0.13 sec) c_1_AsKSe2.inp - OK ( 0.11 sec) c_1_FeS2.inp - OK ( 0.10 sec) c_21_bainite.inp - OK ( 0.08 sec) c_21_bquartz.inp - OK ( 0.09 sec) c_21_CrSi2.inp - OK ( 0.07 sec) c_21_Mg2Ni.inp - OK ( 0.10 sec) c_22_Al5C3N.inp - OK ( 0.11 sec) c_22_bgraphite.inp - OK ( 0.07 sec) c_22_BN.inp - OK ( 0.07 sec) c_22_moissanite4.inp - OK ( 0.09 sec) c_22_moissanite6.inp - OK ( 0.10 sec) c_22_wurzite.inp - OK ( 0.08 sec) c_23_calcite.inp - OK ( 0.10 sec) c_23_Fe2P.inp - OK ( 0.10 sec) c_23_KAgCN2.inp - OK ( 0.16 sec) c_24_aLa.inp - OK ( 0.07 sec) c_24_AlB4Mg.inp - OK ( 0.12 sec) c_24_AlCCr2.inp - OK ( 0.12 sec) c_24_AlN3Ti4.inp - OK ( 0.13 sec) c_24_AsTi.inp - OK ( 0.10 sec) c_24_BNk.inp - OK ( 0.08 sec) c_24_CaCu5.inp - OK ( 0.09 sec) c_24_CaIn2.inp - OK ( 0.07 sec) c_24_CMo.inp - OK ( 0.11 sec) c_24_CoSn.inp - OK ( 0.10 sec) c_24_Ctb.inp - OK ( 0.07 sec) c_24_Cu2Te.inp - OK ( 0.08 sec) c_24_CuS.inp - OK ( 0.11 sec) c_24_graphite.inp - OK ( 0.07 sec) c_24_hcpA3.inp - OK ( 0.06 sec) c_24_idealo.inp - OK ( 0.09 sec) c_24_InNi2.inp - OK ( 0.09 sec) c_24_lavesC14.inp - OK ( 0.09 sec) c_24_lavesC36.inp - OK ( 0.13 sec) c_24_Li3N.inp - OK ( 0.08 sec) c_24_LiBC.inp - OK ( 0.10 sec) c_24_londsalite.inp - OK ( 0.07 sec) c_24_MoS2.inp - OK ( 0.09 sec) c_24_Na3As.inp - OK ( 0.08 sec) c_24_Ni3Sn.inp - OK ( 0.09 sec) c_24_NiAs.inp - OK ( 0.08 sec) c_24_sHex.inp - OK ( 0.07 sec) c_24_tridymite.inp - OK ( 0.09 sec) c_24_W2B5.inp - OK ( 0.12 sec) c_25_AgAuSe.inp - OK ( 0.11 sec) c_25_AlPS4.inp - OK ( 0.13 sec) c_25_BaS3.inp - OK ( 0.10 sec) c_27_aIrV.inp - OK ( 0.08 sec) c_27_aNp.inp - OK ( 0.10 sec) c_27_aS.inp - OK ( 0.13 sec) c_27_aU.inp - OK ( 0.06 sec) c_27_bP.inp - OK ( 0.07 sec) c_27_C3Cr7.inp - OK ( 0.21 sec) c_27_CaCl2.inp - OK ( 0.09 sec) c_27_CaTiO3.inp - OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-sym-2 (151 of 248) done in 36.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679E+00 OK ( 14.16 sec) ch3.inp 2.83902801E+01 OK ( 7.54 sec) ch4-admm.inp -7.10694481E+00 OK ( 12.41 sec) h2o.inp 1.26297506E+01 OK ( 4.95 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-hfx-stress (148 of 248) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-hybrid-2 (164 of 248) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-15 (163 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.08 sec) c_8_Fe2P.inp - OK ( 0.09 sec) c_8_gSe.inp - OK ( 0.06 sec) c_8_Ni3S2.inp - OK ( 0.08 sec) c_9_LiNbO3.inp - OK ( 0.10 sec) c_9_moissanite.inp - OK ( 0.10 sec) c_9_NiS.inp - OK ( 0.08 sec) c_s24_CrCl3.inp - OK ( 0.12 sec) G_C1.inp - OK ( 0.08 sec) G_C2h.inp - OK ( 0.05 sec) G_C2.inp - OK ( 0.06 sec) G_C2v.inp - OK ( 0.04 sec) G_C3h.inp - OK ( 0.07 sec) G_C3.inp - OK ( 0.07 sec) G_C3v.inp - OK ( 0.06 sec) G_C4h.inp - OK ( 0.04 sec) G_C4.inp - OK ( 0.04 sec) G_C4v.inp - OK ( 0.06 sec) G_C5h.inp - OK ( 0.06 sec) G_C5.inp - OK ( 0.05 sec) G_C5v.inp - OK ( 0.06 sec) G_C6h.inp - OK ( 0.06 sec) G_C6.inp - OK ( 0.06 sec) G_C6v.inp - OK ( 0.06 sec) G_C7h.inp - OK ( 0.06 sec) G_C7.inp - OK ( 0.07 sec) G_C7v.inp - OK ( 0.05 sec) G_C8h.inp - OK ( 0.07 sec) G_C8.inp - OK ( 0.06 sec) G_C8v.inp - OK ( 0.07 sec) G_Ci.inp - OK ( 0.07 sec) G_Cinfv.inp - OK ( 0.06 sec) G_Cs.inp - OK ( 0.05 sec) G_D2d.inp - OK ( 0.05 sec) G_D2h.inp - OK ( 0.06 sec) G_D2.inp - OK ( 0.05 sec) G_D3d.inp - OK ( 0.05 sec) G_D3h.inp - OK ( 0.05 sec) G_D3.inp - OK ( 0.05 sec) G_D4d.inp - OK ( 0.06 sec) G_D4h.inp - OK ( 0.06 sec) G_D4.inp - OK ( 0.04 sec) G_D5d.inp - OK ( 0.05 sec) G_D5h.inp - OK ( 0.06 sec) G_D5.inp - OK ( 0.05 sec) G_D6d.inp - OK ( 0.04 sec) G_D6h.inp - OK ( 0.04 sec) G_D6.inp - OK ( 0.05 sec) G_D7d.inp - OK ( 0.04 sec) G_D7h.inp - OK ( 0.05 sec) G_D7.inp - OK ( 0.05 sec) G_D8d.inp - OK ( 0.05 sec) G_D8h.inp - OK ( 0.06 sec) G_D8.inp - OK ( 0.06 sec) G_Dinfh.inp - OK ( 0.06 sec) G_Ih.inp - OK ( 0.06 sec) G_I.inp - OK ( 0.13 sec) G_Kh.inp - OK ( 0.06 sec) G_Oh.inp - OK ( 0.06 sec) G_O.inp - OK ( 0.06 sec) G_S4.inp - OK ( 0.05 sec) G_S6.inp - OK ( 0.07 sec) G_S8.inp - OK ( 0.06 sec) G_Td.inp - OK ( 0.05 sec) G_Th.inp - OK ( 0.06 sec) G_T.inp - OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-sym-5 (153 of 248) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-dm-ls-scf-2 (165 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.27 sec) c_32_B6Cu.inp - OK ( 0.09 sec) c_32_BaHg11.inp - OK ( 0.14 sec) c_32_bcc.inp - OK ( 0.09 sec) c_32_bcristobalite.inp - OK ( 0.20 sec) c_32_Ca33Ge.inp - OK ( 0.20 sec) c_32_Ca7Ge.inp - OK ( 0.31 sec) c_32_causterite.inp - OK ( 0.18 sec) c_32_cferrite.inp - OK ( 0.60 sec) c_32_Cr23C6.inp - OK ( 0.59 sec) c_32_Cr3Si.inp - OK ( 0.10 sec) c_32_CsCl.inp - OK ( 0.10 sec) c_32_Cu2Mg.inp - OK ( 0.21 sec) c_32_Cu3Au.inp - OK ( 0.10 sec) c_32_diamond.inp - OK ( 0.13 sec) c_32_F3W3C.inp - OK ( 0.40 sec) c_32_fcc.inp - OK ( 0.15 sec) c_32_ferrite.inp - OK ( 0.21 sec) c_32_fluorite.inp - OK ( 0.26 sec) c_32_Ga4Ni3.inp - OK ( 0.28 sec) c_32_hausterite.inp - OK ( 0.23 sec) c_32_Heusler.inp - OK ( 0.39 sec) c_32_hferrite16.inp - OK ( 0.19 sec) c_32_hferrite54.inp - OK ( 0.26 sec) c_32_La2O3.inp - OK ( 0.13 sec) c_32_NaCl.inp - OK ( 0.26 sec) c_32_NbO.inp - OK ( 0.09 sec) c_32_NiTi2.inp - OK ( 0.26 sec) c_32_Pt3O4.inp - OK ( 0.12 sec) c_32_Sb2Tl7.inp - OK ( 0.18 sec) c_32_Si34.inp - OK ( 0.26 sec) c_32_Si46.inp - OK ( 0.20 sec) c_32_spinel.inp - OK ( 0.27 sec) c_32_UB12.inp - OK ( 0.23 sec) c_3_Te.inp - OK ( 0.06 sec) c_4_PbZrO3.inp - OK ( 0.10 sec) c_5_AgAuTe4.inp - OK ( 0.12 sec) c_5_AlCl3.inp - OK ( 0.08 sec) c_5_AsCu3S4.inp - OK ( 0.14 sec) c_5_aSe.inp - OK ( 0.14 sec) c_5_AsGa.inp - OK ( 0.08 sec) c_5_AsK3S4.inp - OK ( 0.15 sec) c_5_Au5Mn2.inp - OK ( 0.09 sec) c_5_AuTe2.inp - OK ( 0.10 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 ( 0.10 sec) c_5_CuO.inp - OK ( 0.08 sec) c_5_FeCaSi2O6.inp - OK ( 0.16 sec) c_5_GeS2.inp - OK ( 0.09 sec) c_5_HgBr2.inp - OK ( 0.09 sec) c_5_KClO3.inp - OK ( 0.10 sec) c_5_NiTi.inp - OK ( 0.07 sec) c_5_O2.inp - OK ( 0.06 sec) c_5_P84.inp - OK ( 0.38 sec) c_5_PdSn2.inp - OK ( 0.07 sec) c_5_Pu.inp - OK ( 0.07 sec) c_5_ZrO2.inp - OK ( 0.09 sec) c_7_AgZn.inp - OK ( 0.08 sec) c_7_BiI3.inp - OK ( 0.07 sec) c_7_cubane.inp - OK ( 0.08 sec) c_7_FeTiO3.inp - OK ( 0.12 sec) c_7_PdAl.inp - OK ( 0.15 sec) c_8_AlF3.inp - OK ( 0.08 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-sym-4 (150 of 248) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-cdft-4-2 (166 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/LIBTEST test_01.inp - OK ( 8.66 sec) test_02.inp - OK ( 1.58 sec) test_pw.inp - OK ( 0.23 sec) test_pw_02.inp - OK ( 0.06 sec) test_pw_03.inp - OK ( 0.04 sec) test_pw_04.inp - OK ( 1.26 sec) test_pw_05.inp - OK ( 0.03 sec) test_cp_fm_gemm_01.inp - OK ( 0.14 sec) test_cp_fm_gemm_02.inp - OK ( 0.19 sec) eig.inp - OK ( 0.05 sec) dbcsr_mm_blas.inp - OK ( 0.07 sec) dbcsr_multistack.inp - OK ( 0.16 sec) dbcsr_types.inp - OK ( 0.17 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.33 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.31 sec) dbcsr_blocks_03.inp 21561533688.640671 OK ( 0.26 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.31 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.28 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.17 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.17 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.20 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.16 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.15 sec) dbcsr_io_1.inp - OK ( 0.09 sec) dbcsr_order_N.inp 1910924.8949438382 OK ( 3.05 sec) test_eri_mme_accuracy.inp - OK ( 2.69 sec) test_eri_mme_accuracy_longrange.inp - OK ( 2.54 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 2.33 sec) test_eri_mme_performance.inp - OK ( 3.65 sec) test_minimax.inp - OK ( 1.14 sec) test_shg_integrals_01.inp - OK ( 2.74 sec) test_shg_integrals_02.inp - OK ( 1.10 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/LIBTEST (146 of 248) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/DFTB/regtest-nonscc (167 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38599556772419 OK ( 10.11 sec) 2H2O_dpa_2.inp -34.38594672689854 OK ( 10.08 sec) 2H2O_dpa_3.inp -34.38555841988725 OK ( 10.88 sec) 2H2O_dpa_4.inp -34.32111669692713 OK ( 8.94 sec) 2H2O_dpa_5.inp -34.38555852368145 OK ( 16.32 sec) 2H2O_dpa_6.inp -34.32111670626635 OK ( 14.39 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-lrigpw-2 (138 of 248) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-2 (168 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.09 sec) c_10_Al3Ni2.inp - OK ( 0.09 sec) c_10_aSm.inp - OK ( 0.07 sec) c_10_BaPtSb.inp - OK ( 0.09 sec) c_10_bB.inp - OK ( 0.50 sec) c_10_Bi2Te3.inp - OK ( 0.06 sec) c_10_bO2.inp - OK ( 0.06 sec) c_10_CaC6.inp - OK ( 0.08 sec) c_10_caswellsiverite.inp - OK ( 0.12 sec) c_10_Fe7W6.inp - OK ( 0.12 sec) c_10_H3Ho.inp - OK ( 0.12 sec) c_10_hgraphite.inp - OK ( 0.07 sec) c_10_LiNbO3.inp - OK ( 0.11 sec) c_10_Mo2B5.inp - OK ( 0.09 sec) c_10_omega.inp - OK ( 0.09 sec) c_10_WC.inp - OK ( 0.07 sec) c_12_Al2CdS4.inp - OK ( 0.11 sec) c_12_BPO4.inp - OK ( 0.10 sec) c_13_MoNi4.inp - OK ( 0.08 sec) c_13_PdS.inp - OK ( 0.10 sec) c_13_Te4Ti5.inp - OK ( 0.08 sec) c_14_cristaobalite.inp - OK ( 0.10 sec) c_14_keatite.inp - OK ( 0.14 sec) c_14_ST12.inp - OK ( 0.08 sec) c_15_BaS3.inp - OK ( 0.09 sec) c_15_chalcopyrite.inp - OK ( 0.12 sec) c_15_PZT.inp - OK ( 0.09 sec) c_15_stannite.inp - OK ( 0.15 sec) c_17_Al2Cu.inp - OK ( 0.09 sec) c_17_Al3Ti.inp - OK ( 0.10 sec) c_17_Al3Zr.inp - OK ( 0.09 sec) c_17_Al4Ba.inp - OK ( 0.09 sec) c_17_anatase.inp - OK ( 0.09 sec) c_17_aPa.inp - OK ( 0.07 sec) c_17_AsCuSiZr.inp - OK ( 0.16 sec) c_17_AuCu.inp - OK ( 0.07 sec) c_17_B50.inp - OK ( 0.23 sec) c_17_bBeO.inp - OK ( 0.09 sec) c_17_BCT5Si.inp - OK ( 0.07 sec) c_17_bNp.inp - OK ( 0.07 sec) c_17_bSn.inp - OK ( 0.06 sec) c_17_bU.inp - OK ( 0.08 sec) c_17_Cu2Sb.inp - OK ( 0.08 sec) c_17_CuTi3.inp - OK ( 0.09 sec) c_17_Ga2Hf.inp - OK ( 0.09 sec) c_17_gCuTi.inp - OK ( 0.09 sec) c_17_HoCoGa5.inp - OK ( 0.10 sec) c_17_In2S3.inp - OK ( 0.15 sec) c_17_In.inp - OK ( 0.06 sec) c_17_Ir3Si.inp - OK ( 0.10 sec) c_17_Mn12Th.inp - OK ( 0.11 sec) c_17_Mn3O4.inp - OK ( 0.09 sec) c_17_MoB.inp - OK ( 0.09 sec) c_17_MoSi2.inp - OK ( 0.07 sec) c_17_N2.inp - OK ( 0.06 sec) c_17_NbNi8.inp - OK ( 0.10 sec) c_17_NbP.inp - OK ( 0.07 sec) c_17_PbO.inp - OK ( 0.07 sec) c_17_PPr4.inp - OK ( 0.23 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-sym-1 (156 of 248) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/SE/regtest-4 (169 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-gapw-3 CO.inp -113.27555193628876 OK ( 5.41 sec) CO_xastpxhh.inp -103.60211898341161 OK ( 15.82 sec) CO_xastpval.inp -113.27555193676110 OK ( 1.06 sec) CO_xastpxhh_loclist.inp -89.94440214383442 OK ( 3.04 sec) CO_xes_core1homo0.inp -112.77416154443731 OK ( 7.37 sec) CO_xes_core0.5.inp -103.51266887220291 OK ( 14.10 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-gapw-3 (152 of 248) done in 51.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615057 OK ( 2.21 sec) HeH-cdft-newton-fd1.inp -2.432124886575221 OK ( 8.04 sec) HeH-cdft-md-newton-1-1.inp -2.438122049337409 OK ( 4.53 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661486716 OK ( 4.70 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661486716 OK ( 4.74 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966301742 OK ( 5.66 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-cdft-4-3 (158 of 248) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QMMM/QS/regtest-shell-pol (171 of 248) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-nmr-5 (170 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 1.22 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 1.30 sec) water_3_dist.inp -0.146090953012E-03 OK ( 1.30 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.28 sec) water_hbonds_dist.inp 0.757996144597E-04 OK ( 1.21 sec) ethene.inp 0.300193181240E-02 OK ( 0.41 sec) butane.inp 0.465913117368E-01 OK ( 1.38 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.44 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.41 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 1.17 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.36 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.34 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.34 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.35 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.31 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.16 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.34 sec) h2po4.inp -0.793833783008E+01 OK ( 0.73 sec) multi_psf.inp -0.379512460146E+01 OK ( 1.89 sec) multi_frag.inp -0.417322869047E+01 OK ( 4.34 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 2.50 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.26 sec) water_intern.inp 0.326709021725E-02 OK ( 0.11 sec) argon_msst.inp 0.400621469680E+03 OK ( 0.20 sec) argon_msst_damped.inp 0.393987889378E+03 OK ( 0.23 sec) h2.inp 0.0031286159 OK ( 0.05 sec) h2_parse.inp 0.0031286159 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-1-2 (159 of 248) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-stress (172 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246289273 OK ( 8.19 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246289273 OK ( 8.51 sec) CH3-BP-NONE.inp -7.36784986949234 OK ( 8.28 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794174099 OK ( 9.70 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636704024 OK ( 7.97 sec) CH3-BP-NO_CORR_GAPW.inp -38.83876742761922 OK ( 12.33 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 6.39 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-admm-1 (149 of 248) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-hirshfeld (173 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.45 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.68 sec) H+.inp 0.016349647995117 OK ( 0.52 sec) ef.inp 0.000237442973528 OK ( 0.05 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.28 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.13 sec) multipole_charge.inp -15.287642442896628 OK ( 0.08 sec) multipole_charge_check.inp -15.287641646632403 OK ( 0.07 sec) multipole_charge2.inp 6.596674009793626 OK ( 0.04 sec) multipole_charge3.inp 2.733060249900690 OK ( 0.04 sec) multipole_charge_dipole.inp -0.075070707584016 OK ( 0.04 sec) multipole_charge_quadrupole.inp -0.075069611498002 OK ( 0.04 sec) multipole_dipole.inp -0.010818588952921 OK ( 0.04 sec) multipole_dipole_quadrupole.inp -0.002019442612467 OK ( 0.04 sec) multipole_quadrupole.inp -0.001005395772078 OK ( 0.04 sec) multipole_zero.inp 0.113890035603410 OK ( 0.04 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 2.34 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 1.81 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855519 OK ( 1.01 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717433 OK ( 3.27 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400947 OK ( 1.06 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 1.07 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783028 OK ( 3.75 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514104731 OK ( 3.88 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.27 sec) multipole_charge.dbg_f_real.inp -0.445548301020569 OK ( 0.63 sec) multipole_charge.dbg_f_rec.inp -0.448621623307337 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-1-3 (160 of 248) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QMMM/QS/regtest-image (174 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 1.30 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 2.00 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 1.47 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 1.26 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 1.26 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 1.34 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 0.75 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 1.24 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 0.58 sec) H2-rtp-efield.inp -0.82968796540245 OK ( 1.92 sec) H2-emd-efield.inp -0.894866854822E+00 OK ( 2.63 sec) H2-emd-efield-ramp.inp -0.886674608725E+00 OK ( 2.60 sec) H2-emd-efield-custom.inp -0.902238072010E+00 OK ( 2.48 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349549 OK ( 1.27 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701468194 OK ( 4.24 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-rtp-2 (161 of 248) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/NEB/regtest-4 (175 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2148547743 OK ( 6.11 sec) si8_lsd_broy_wc_list.inp 992.1692767521 OK ( 5.96 sec) si8_lsd_broy_wc_list_rst.inp 991.9475503979 OK ( 6.07 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 6.22 sec) c8_kerker.inp -44.11857062837849 OK ( 1.38 sec) c8_pmix.inp -43.56688833744323 OK ( 1.43 sec) c8_pmix_gapw.inp -41.11266625407769 OK ( 2.32 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-gpw-6-3 (162 of 248) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-meta (176 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977748 OK ( 0.49 sec) ace_ala_nme_pm6_01.inp -67.527159993652958 OK ( 1.80 sec) ace_ala_nme_pm6_02.inp -67.527159993652958 OK ( 1.89 sec) ace_ala_nme_pm6_03.inp -67.527159993652958 OK ( 1.92 sec) ace_ala_nme_pm6_04.inp -67.527160019357098 OK ( 1.12 sec) ace_ala_nme_pm6_05.inp -67.527160019357098 OK ( 1.29 sec) ace_ala_nme_pm6_06.inp -67.527160019357098 OK ( 1.27 sec) ace_ala_nme_pm6_07.inp -67.527159822622934 OK ( 1.87 sec) ace_ala_nme_pm6_08.inp -67.527159402693314 OK ( 1.98 sec) ace_ala_nme_pm6_09.inp -67.527159402693314 OK ( 1.87 sec) ace_ala_nme_pm6_10.inp -67.527164714465016 OK ( 1.19 sec) ace_ala_nme_pm6_11.inp -67.527159837484305 OK ( 1.30 sec) ace_ala_nme_pm6_12.inp -67.527159837484305 OK ( 1.26 sec) H2O-32-dftb-trs4.inp -32.574186126112366 OK ( 0.32 sec) H2O-32-dftb-ls-5.inp -65.156508922081997 OK ( 0.49 sec) H2O-32-dftb-ls-6.inp -65.156509160977748 OK ( 0.52 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-dm-ls-scf-2 (165 of 248) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-mp2-2 (177 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.13 sec) ch2o-2.inp -5.82159061359820 OK ( 0.19 sec) ch2o-3.inp -5.81373413468792 OK ( 0.20 sec) ch2o-r.inp -5.81373413468792 OK ( 0.22 sec) h2-1.inp -0.70875565358819 OK ( 0.07 sec) h2-2.inp -0.70875565358819 OK ( 0.09 sec) h2-3.inp -0.70875565358819 OK ( 0.09 sec) h2-4.inp -0.71042952969308 OK ( 0.17 sec) h2o-32_1.inp -131.08636939008784 OK ( 0.59 sec) h2o-32_2.inp -131.07999691054354 OK ( 0.61 sec) h2o-32_3.inp -131.07520911566399 OK ( 0.43 sec) h2o-32_4.inp -131.07520911521172 OK ( 2.35 sec) MoS.inp -2.99616182900092 OK ( 0.38 sec) n2.inp -4.86560729572790 OK ( 0.80 sec) s2.inp -4.83731808711857 OK ( 0.30 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.14 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.36 sec) h2o-32_atprop.inp -131.08636939008784 OK ( 0.78 sec) co2_1.inp -8.55586246566685 OK ( 0.11 sec) co2_2.inp -8.55586246566686 OK ( 0.12 sec) co2_3.inp -8.55586246566686 OK ( 0.12 sec) si_kp1.inp -10.06358203475392 OK ( 0.97 sec) si_kp2.inp - OK ( 6.25 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/DFTB/regtest-nonscc (167 of 248) done in 27.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615057 OK ( 2.20 sec) HeH-cdft-newton-fd1backward.inp -2.80098785435715 OK ( 2.13 sec) HeH-cdft-newton-fd2.inp -2.71319563244110 OK ( 2.60 sec) HeH-cdft-newton-fd1central.inp -2.76357464156172 OK ( 2.63 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852282810152 OK ( 7.32 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516495 OK ( 1.60 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211832000573 OK ( 9.19 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-cdft-4-2 (166 of 248) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-gpw-2-1 (179 of 248) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-ot-refine-2 (178 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581146 OK ( 3.47 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728235 OK ( 5.17 sec) CH3-hybrid-handh-lsd.inp -39.50416074421308 OK ( 4.58 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535500 OK ( 4.81 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303148 OK ( 4.92 sec) NE-hybrid-HSE03-lda.inp -128.91384797313987 OK ( 4.56 sec) NE-hybrid-HSE06-lda.inp -128.80112152310468 OK ( 4.31 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-hybrid-2 (164 of 248) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-dft-vdw-corr-1 (180 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/SE/regtest-4 4ring1.inp -596.99320481534141 OK ( 2.31 sec) 4ring2.inp -596.99253717491138 OK ( 2.34 sec) 5ring1.inp -747.21035426293236 OK ( 2.14 sec) 5ring2.inp -747.21035426293236 OK ( 2.18 sec) 5ring3.inp -747.20965558442265 OK ( 2.25 sec) 6ring1.inp -896.90110401255515 OK ( 2.16 sec) 6ring2.inp -896.90118006226896 OK ( 2.20 sec) 6ring3.inp -896.90058084917575 OK ( 2.17 sec) 6ring4.inp -896.90057395779161 OK ( 2.25 sec) 6ring5.inp -896.90289396066908 OK ( 2.23 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/SE/regtest-4 (169 of 248) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QMMM/DFTB/regtest (181 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-pexsi test_pexsi_md.inp -17.161733576721318 OK ( 10.60 sec) test_pexsi.inp -103.006481136707265 OK ( 6.38 sec) test_entropic_pexsi.inp -31.161826984935026 OK ( 16.45 sec) rho_mixing_pexsi.inp -43.839713739195361 OK ( 28.86 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-pexsi (155 of 248) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QMMM/xTB/regtest (182 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.28 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.37 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.34 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.11 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.14 sec) H2O-32_SPME_res_2.inp -0.589934803323E+00 OK ( 0.15 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.14 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.13 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.32 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.15 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.55 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.14 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.15 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.32 sec) water_IPBV.inp -0.774426618559E+01 OK ( 0.78 sec) water_IPBV_flex.inp -0.642809999235E+01 OK ( 0.69 sec) sod.inp 0.119421504330E+02 OK ( 0.46 sec) sod2.inp 0.119421504330E+02 OK ( 0.49 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 1.02 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 1.04 sec) nacl_wat.inp -0.911029622425E+01 OK ( 2.32 sec) H2O-ST_debug.inp 0.0000019781 OK ( 5.76 sec) H2O-32_SPME_fixed_clv.inp -0.802202744327E-04 OK ( 0.41 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.39 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 4.49 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 4.31 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.86 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-2 (168 of 248) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-gpw-9 (183 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429798341 OK ( 14.34 sec) input_shell.inp -178.836492433353470 OK ( 13.04 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QMMM/QS/regtest-shell-pol (171 of 248) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QMMM/QS/regtest-gapw (184 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 2.77 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 2.78 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 1.83 sec) o2-gapw-uks-1.inp 0.754417E+03 OK ( 6.82 sec) o2-gapw-uks-3.inp 0.106827E+04 OK ( 6.67 sec) o2-gapw-uks-4.inp 0.766293E+03 OK ( 3.90 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-nmr-5 (170 of 248) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-cdft-4-1 (185 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260922 OK ( 2.52 sec) 2gly_IT-NEB-CV.inp -1.78745287521152 OK ( 3.67 sec) 2gly_IT-NEB-CV-res.inp -1.79824935429376 OK ( 1.62 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379294768206 OK ( 6.86 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84420358861041 OK ( 5.88 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/NEB/regtest-4 (175 of 248) done in 24.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.432173E-02 OK ( 3.04 sec) LiH-stress-lda-uks.inp -5.413E-02 OK ( 5.18 sec) LiH-stress-pbe-rks.inp 3.105924E-01 OK ( 4.76 sec) LiH-stress-pbe-uks.inp 1.151E-01 OK ( 8.76 sec) SiC-stress-pbe-nlcc.inp -1.846324E+01 OK ( 3.56 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-stress (172 of 248) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/TMC/regtest (187 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641576939 OK ( 0.50 sec) htest_2.inp -17.14603641576939 OK ( 0.50 sec) htest_3.inp -17.14603641576939 OK ( 0.57 sec) htest_4.inp -17.14603641576939 OK ( 0.53 sec) htest_5.inp -17.14603641576939 OK ( 0.57 sec) htest_6.inp -17.14603641576939 OK ( 0.73 sec) htest_7.inp -17.13771713040772 OK ( 0.75 sec) htest_8.inp -17.13771713040772 OK ( 0.78 sec) htest_9.inp -17.13771713040772 OK ( 1.01 sec) hlsd_1.inp -16.81101156919300 OK ( 1.06 sec) hlsd_2.inp -16.81101156919300 OK ( 1.31 sec) hlsd_3.inp -16.81101156919300 OK ( 0.97 sec) hlsd_4.inp -16.81101156919300 OK ( 1.01 sec) hlsd_5.inp -16.81101156919300 OK ( 1.20 sec) hlsd_6.inp -16.80070757657565 OK ( 1.38 sec) hlsd_7.inp -16.80070757657565 OK ( 1.48 sec) hlsd_8.inp -16.80070757657565 OK ( 1.78 sec) hlsd_9.inp -16.80070757657565 OK ( 1.68 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-hirshfeld (173 of 248) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-1-1 (188 of 248) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QMMM/QS/regtest-4 (186 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.541352 OK ( 5.16 sec) H2-vib_tc.inp -5.75138548 OK ( 5.00 sec) H2O-2.inp -17.14619644954590 OK ( 1.13 sec) H2O-3.inp -17.14553123459409 OK ( 1.23 sec) H2O-4.inp -17.14677584574921 OK ( 1.14 sec) ZrO.inp -62.20520122489680 OK ( 0.80 sec) Ar-12.inp -21.04251999575907 OK ( 1.15 sec) Ar-13.inp -21.12624107439710 OK ( 1.05 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-gpw-2-1 (179 of 248) done in 22.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.46 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.45 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.47 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.47 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.44 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.50 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.51 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.49 sec) fixed_points.inp 17.200199874623529 OK ( 0.03 sec) mtd_test0.inp -0.752844452880E-02 OK ( 8.55 sec) mtd_test0_hill.inp -0.827793953456E-02 OK ( 8.74 sec) mtd_test0_cuthill.inp -0.876148634899E-02 OK ( 9.22 sec) mtd_test0_hillslow.inp -0.975271933341E-02 OK ( 8.78 sec) mtd_test0_cuthillslow.inp -0.980794744892E-02 OK ( 8.67 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-15 (163 of 248) done in 55.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117666935 OK ( 0.37 sec) h2o_ot_chol_diis_1.inp -17.13847256793131 OK ( 0.46 sec) h2o_ot_lwdn_1.inp -17.09607220195588 OK ( 0.40 sec) h2o_ot_lwdn_diis_1.inp -17.13832134599279 OK ( 0.52 sec) o2_ot_chol_1.inp -31.70785812512161 OK ( 0.52 sec) o2_ot_chol_diis_1.inp -31.82229826057908 OK ( 0.61 sec) o2_ot_lwdn_1.inp -31.70373819277020 OK ( 0.54 sec) o2_ot_lwdn_diis_1.inp -31.81621403028391 OK ( 0.66 sec) h2o_ot_precond_2.inp -15.99989407894976 OK ( 0.20 sec) h2o_ot_precond_3.inp -15.99989407894976 OK ( 0.20 sec) h2o_ot_precond_5.inp -15.99918948158303 OK ( 0.20 sec) h2o_ot_precond_6.inp -15.99918948158303 OK ( 0.21 sec) h2o_ot_precond_7.inp -15.97103079410608 OK ( 0.20 sec) h2o_ot_precond_8.inp -15.97103079410608 OK ( 0.20 sec) h2o_ot_precond_10.inp -16.03148125381919 OK ( 0.26 sec) h2o_ot_precond_11.inp -16.03148125381919 OK ( 0.20 sec) no_ot_precond_2.inp -24.42342773825242 OK ( 0.27 sec) no_ot_precond_3.inp -24.42342773825242 OK ( 0.26 sec) no_ot_precond_5.inp -24.52785846603322 OK ( 0.30 sec) no_ot_precond_6.inp -24.52785846603322 OK ( 0.29 sec) no_ot_precond_7.inp -24.50843741738434 OK ( 0.33 sec) no_ot_precond_8.inp -24.50843741738434 OK ( 0.31 sec) no_ot_precond_10.inp -24.51330398784122 OK ( 0.32 sec) no_ot_precond_11.inp -24.51330398784122 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-ot-refine-2 (178 of 248) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-14 (190 of 248) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-chi-1 (189 of 248) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-10 (191 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.20 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.17 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.19 sec) wdimmc_nonscc.inp -4.10169797261566 OK ( 0.17 sec) epc_1.inp -4.07357205844602 OK ( 0.19 sec) epc_2.inp -4.07355023693330 OK ( 0.15 sec) epc_3.inp -4.10500910796087 OK ( 0.22 sec) epc_4.inp -4.07358020377115 OK ( 0.26 sec) fdeb_1.inp - OK ( 1.35 sec) fdeb_2.inp - OK ( 1.32 sec) fdeb_3.inp - OK ( 1.21 sec) fdeb_4.inp - OK ( 1.55 sec) fdeb_5.inp - OK ( 1.18 sec) fdeb_6.inp - OK ( 1.57 sec) fdeb_7.inp - OK ( 2.19 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QMMM/DFTB/regtest (181 of 248) done in 20.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390000E+02 OK ( 23.42 sec) acid_water_meta.inp -79.84585655592815 OK ( 4.70 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-meta (176 of 248) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-ot-refine (192 of 248) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-cdft-1 (193 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976103 OK ( 5.62 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976103 OK ( 6.34 sec) Cu-H2-qmmm-image-2.inp -1.15440438006408 OK ( 5.74 sec) Cu-H2-qmmm-image-3.inp -1.11673069976121 OK ( 9.12 sec) Cu-H2-qmmm-image-4.inp -1.11520145054302 OK ( 2.29 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QMMM/QS/regtest-image (174 of 248) done in 33.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612482432 OK ( 15.10 sec) H2O-02.inp -17.157097357547688 OK ( 13.26 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-mp2-2 (177 of 248) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-mp2-1 (195 of 248) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QMMM/SE/regtest_2 (194 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.30 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.31 sec) wdimmc_scc.inp -5.76659939309740 OK ( 0.29 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 0.32 sec) epc_1.inp -5.77019903377017 OK ( 0.30 sec) epc_2.inp -5.77017237051011 OK ( 0.29 sec) epc_3.inp -5.77019903377017 OK ( 0.32 sec) epc_4.inp -5.77021119370206 OK ( 0.38 sec) fdeb_1.inp - OK ( 1.59 sec) fdeb_2.inp - OK ( 1.41 sec) fdeb_3.inp - OK ( 1.32 sec) fdeb_4.inp - OK ( 1.69 sec) fdeb_5.inp - OK ( 1.35 sec) fdeb_6.inp - OK ( 1.90 sec) fdeb_7.inp - OK ( 2.38 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QMMM/xTB/regtest (182 of 248) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-gapw-2 (196 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/TMC/regtest TMC_walltime.inp 0.71136711932820296 OK ( 2.03 sec) TMC_1pot_H2ONH4.inp 0.20328768924022117 OK ( 0.14 sec) TMC_prot_reorder.inp 4.7761910846989535 OK ( 0.84 sec) TMC_atom_swap_test.inp 0.84895905876093902 OK ( 0.26 sec) TMC_PT.inp 0.55029051152245489 OK ( 0.26 sec) TMC_NPT.inp 4.4183527090890706 OK ( 0.27 sec) TMC_NPT_2pot.inp 4.7682876287348019 OK ( 0.76 sec) TMC_NPT_2pot_2.inp 4.7658426157334564 OK ( 0.75 sec) TMC_NPT_2pot_PT.inp 4.7855708318741730 OK ( 0.42 sec) TMC_sub_box.inp - OK ( 0.69 sec) TMC_test_restart_0.inp 0.56475525941138938 OK ( 0.10 sec) TMC_test_restart_1.inp 0.55218050338752289 OK ( 0.14 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/TMC/regtest (187 of 248) done in 14.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052094047 OK ( 3.48 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.37 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.13 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.12 sec) dftd2_t4.inp -0.02785607360072 OK ( 2.29 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.51 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.25 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.53 sec) dftd3src1.inp -0.02610167828267 OK ( 4.75 sec) dftd3src2.inp -0.01190472609911 OK ( 12.89 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-dft-vdw-corr-1 (180 of 248) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-md-lgvregion (198 of 248) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QMMM/QS/regtest-2-erf (197 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615057 OK ( 2.18 sec) HeH-cdft-secant.inp -2.43380161366958 OK ( 3.38 sec) HeH-cdft-broyden-bt1.inp -2.43247404298142 OK ( 5.32 sec) HeH-cdft-broyden-bt2.inp -2.43226496743085 OK ( 5.28 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270791733310 OK ( 3.68 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-cdft-4-1 (185 of 248) done in 23.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.27 sec) pot_input.inp 0.427871243040E-01 OK ( 0.09 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.10 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.13 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.12 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.10 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.10 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.13 sec) gmax.inp -0.108299222629E+01 OK ( 0.15 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.19 sec) argon_muc.inp -0.417066334171E+00 OK ( 1.28 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 1.30 sec) argon.inp -0.211229963864E+00 OK ( 1.09 sec) argon_npt.inp -0.205974024480E+00 OK ( 1.08 sec) water_1.inp 0.374760458659E-02 OK ( 1.41 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.21 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.20 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.20 sec) water_2.inp 0.268336530288E-02 OK ( 1.39 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 1.30 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-1-1 (188 of 248) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QMMM/QS/regtest-2-swave (199 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 2.71 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 2.80 sec) O2-uks-chi-gpw-1.inp 0.102379E+03 OK ( 5.64 sec) O2-uks-chi-gpw-2.inp 0.102379E+03 OK ( 5.54 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-chi-1 (189 of 248) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-cdft-2 (201 of 248) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-8 (200 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10962552566519 OK ( 23.21 sec) C2H4_GRRM.inp -13.92453880691054 OK ( 0.39 sec) h2o_GRRM.inp 1465.664690 OK ( 1.72 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-gpw-9 (183 of 248) done in 28.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 1.17 sec) argon-nose.inp -0.169562375558E+00 OK ( 1.29 sec) argon-csvr.inp -0.170032262039E+00 OK ( 1.19 sec) argon-gle.inp -0.178882251343E+00 OK ( 1.21 sec) argon-gle_r.inp -0.170320310331E+00 OK ( 1.29 sec) water_mm3.inp 0.003534941656640 OK ( 0.03 sec) lamol.inp 0.734695738723E+00 OK ( 2.04 sec) imp_test_11.inp 0.804574647188983 OK ( 0.05 sec) imp_test_12.inp 0.804574647188983 OK ( 0.19 sec) imp_test_21.inp 0.804574647188983 OK ( 0.04 sec) imp_test_22.inp 0.804574647188983 OK ( 0.04 sec) opbend_test.inp 3.691532536434223 OK ( 0.19 sec) 11_exvdw_12_exei.inp 1.750198649929873 OK ( 0.07 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.06 sec) 12_exvdw_12_exei.inp 1.313453412771051 OK ( 0.06 sec) 12_exvdw_12_exei_list_1.inp -3.667038449883563 OK ( 0.07 sec) 12_exvdw_12_exei_list_1_check.inp -3.667038449883563 OK ( 0.06 sec) 12_exvdw_12_exei_list_2.inp 1.750198649929873 OK ( 0.06 sec) 12_exvdw_12_exei_list_2_c.inp 1.750198649929873 OK ( 0.06 sec) 12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.07 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.05 sec) ignore.inp -0.911636536623E-06 OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-14 (190 of 248) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-almo-eda (202 of 248) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-gauss (203 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440731388 OK ( 3.15 sec) crys_per_qmmm_anal.inp -0.03306937241443 OK ( 3.22 sec) crys_per_qmmm_spln.inp -0.03306936676773 OK ( 3.27 sec) crys_per_qmmm_none.inp -0.08375440731412 OK ( 1.92 sec) acn-qmmm-re.inp -14.78512402428216 OK ( 1.05 sec) acn-conn-1.inp -291.98859621179361 OK ( 2.95 sec) wat_nacl.inp -16.691503876219247 OK ( 3.44 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QMMM/QS/regtest-4 (186 of 248) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/SE/regtest-3-3 (204 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046728121 OK ( 3.48 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973526 OK ( 3.26 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475010 OK ( 12.47 sec) H2O-qmmm-hfx.inp -0.176043379385E+02 OK ( 6.32 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QMMM/QS/regtest-gapw (184 of 248) done in 28.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668711 OK ( 2.52 sec) water-cdft-1.inp 7.980507208154 OK ( 0.53 sec) water-cdft-2.inp 7.980507208154 OK ( 0.55 sec) water-cdft-3.inp 7.980507208154 OK ( 0.57 sec) water-cdft-4.inp 7.980507208154 OK ( 0.54 sec) water-cdft-5.inp 7.980507208154 OK ( 0.51 sec) water-cdft-6.inp 7.980507208154 OK ( 0.50 sec) water-cdft-9.inp 9.993315307080 OK ( 7.61 sec) water-cdft-7.inp 7.895327942825 OK ( 0.53 sec) water-cdft-8.inp 7.980463707323 OK ( 0.53 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-cdft-1 (193 of 248) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-ot-1-vib (206 of 248) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-epr-2 (205 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 0.92 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 1.01 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 1.02 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 1.01 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.78 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 1.01 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 0.81 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 1.04 sec) Si_tersoff_qmmm.inp -3418.06809308964966 OK ( 5.05 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QMMM/SE/regtest_2 (194 of 248) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-elpa-qr (207 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.26 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.26 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.22 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.27 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.29 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.23 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 0.93 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 0.87 sec) nh3-meta-2.inp 0.646119453308E-02 OK ( 0.90 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 0.89 sec) nh3-meta-4.inp 0.152944525815E-01 OK ( 1.66 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 1.89 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 1.91 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.32 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 1.18 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 1.02 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 1.08 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-10 (191 of 248) done in 24.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830622524 OK ( 1.08 sec) h2o_ot_refine_2.inp -17.09533893326597 OK ( 1.04 sec) h2o_ot_refine_diis_1.inp -17.16034285285233 OK ( 1.14 sec) h2o_ot_refine_diis_2.inp -17.13286784413786 OK ( 1.17 sec) o2_ot_refine_1.inp -31.50322326962442 OK ( 1.78 sec) o2_ot_refine_2.inp -31.29867256671146 OK ( 1.66 sec) o2_ot_refine_diis_1.inp -31.68975974949591 OK ( 2.04 sec) o2_ot_refine_diis_2.inp -31.26277230138734 OK ( 2.07 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 1.80 sec) o2_ot_refine_roks.inp -31.23722653728600 OK ( 1.76 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-ot-refine (192 of 248) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-all-electron (208 of 248) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-hybrid-1 (209 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235012410 OK ( 8.54 sec) Li.inp -7.442887463667668 OK ( 12.54 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-mp2-1 (195 of 248) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/FARMING/regtest-1 (210 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994163 OK ( 2.02 sec) NO2-ROKS.inp -203.77833570926921 OK ( 5.11 sec) C-levelshift.inp -37.44694658478056 OK ( 2.23 sec) H2-pbe-restart-run.inp -0.60698327541571 OK ( 6.34 sec) H2-pbe-restart-rerun.inp -0.60698327541577 OK ( 1.63 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-gapw-2 (196 of 248) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/TMC/regtest_ana_post_proc (211 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796692 OK ( 0.40 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061196071 OK ( 0.41 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560862246 OK ( 0.41 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633923 OK ( 0.42 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602230405 OK ( 0.41 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653665 OK ( 0.42 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584684 OK ( 0.44 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178599 OK ( 0.44 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069126081 OK ( 0.45 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474165067 OK ( 0.45 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340555361 OK ( 0.45 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093563 OK ( 0.44 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456139047 OK ( 0.47 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773841 OK ( 0.46 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146546 OK ( 0.42 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718382167 OK ( 0.46 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753631510 OK ( 0.47 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QMMM/QS/regtest-2-erf (197 of 248) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/FE/regtest-1 (212 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350376127469 OK ( 1.77 sec) langevin_regions-2.inp -34.29677997265436 OK ( 1.74 sec) langevin_regions-3.inp -34.28350376127469 OK ( 1.70 sec) langevin_regions-4.inp -34.28727275621165 OK ( 1.83 sec) langevin_regions-5.inp -34.36743837328397 OK ( 2.50 sec) langevin_regions-6.inp -34.36335765695711 OK ( 2.40 sec) langevin_regions-7.inp -34.37404052082775 OK ( 2.42 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-md-lgvregion (198 of 248) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-9 (213 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.160043265155519 OK ( 5.03 sec) Cubic_RPA_H2O_check_filtering.inp -17.160043265154485 OK ( 5.04 sec) Cubic_RPA_H2O_check_group_sizes.inp -17.157441957458953 OK ( 4.67 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159935990806 OK ( 3.96 sec) Cubic_RPA_CH3.inp -7.415768771743366 OK ( 8.92 sec) Cubic_RPA_check_PAOs.inp -17.145474376849819 OK ( 5.18 sec) Cubic_RPA_H2O_standard_svd.inp -17.160037461528294 OK ( 4.89 sec) RPA_kpoints_H2O.inp -17.384611910788887 OK ( 22.75 sec) RPA_kpoints_H2O_non_zero_group_sizes.inp -17.384611923796282 OK ( 24.08 sec) RPA_kpoints_from_Gamma_H2O.inp -17.384614981816199 OK ( 12.91 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-rpa-cubic-scaling (157 of 248) done in 104.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/TMC/regtest_ana_post_proc TMC_ana_create_traj_without_ana.inp - OK ( 0.36 sec) TMC_ana_density.inp 0.13965929400215982 OK ( 0.09 sec) TMC_ana_G_R.inp 5.1211942058198472E-003 OK ( 0.10 sec) TMC_ana_dip_cl.inp 0.24431502075681544 OK ( 0.08 sec) TMC_ana_deviation.inp 0.76812571375286065 OK ( 0.08 sec) TMC_ana_all.inp 0.76812571375286065 OK ( 0.15 sec) TMC_ana_extend_trajectory.inp - OK ( 0.39 sec) TMC_ana_restart.inp 0.75766069922260437 OK ( 0.14 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/TMC/regtest_ana_post_proc (211 of 248) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-ot-refine-3 (214 of 248) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-11 (215 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-gauss gsscs-gsscs.inp -0.157193249321371 OK ( 0.04 sec) gss-gsscs.inp -0.178953914220066 OK ( 0.03 sec) gss-gss.inp -0.141427140569007 OK ( 0.04 sec) gss-pntcs.inp -0.166636417376163 OK ( 0.04 sec) pntcs-gsscs.inp -0.206348926910702 OK ( 0.04 sec) pntcs-pntcs.inp -0.202570939121215 OK ( 0.04 sec) pnt-gsscs.inp -0.213789292944910 OK ( 0.04 sec) pnt-gss.inp -0.191065289715061 OK ( 0.03 sec) pnt-pntcs.inp -0.206857725628395 OK ( 0.04 sec) pnt-pnt.inp -0.205901899421172 OK ( 0.03 sec) gcd.gcd.inp -0.237489897094127 OK ( 0.04 sec) gcd.pcd.inp -0.210803365501400 OK ( 0.04 sec) gc_.gcd.inp -0.195304427242750 OK ( 0.03 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 ( 0.04 sec) pcd.gcd.inp -0.210803365501400 OK ( 0.04 sec) pcd.pcd.inp -0.247802765044786 OK ( 0.04 sec) pc_.gcd.inp -0.186788602367862 OK ( 0.04 sec) pc_.gq_.inp -0.212546527552354 OK ( 0.04 sec) pc_.pcd.inp -0.190337985083343 OK ( 0.03 sec) pc_.pq_.inp -0.251871329336476 OK ( 0.04 sec) p_d.g_d.inp 0.001676117356686 OK ( 0.04 sec) p_d.p_d.inp 0.003912081049702 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-gauss (203 of 248) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-as (216 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130708 OK ( 0.42 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329912 OK ( 0.44 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208430419 OK ( 0.40 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743679 OK ( 0.41 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733719 OK ( 0.41 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918724425 OK ( 0.43 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301942 OK ( 0.42 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786991167 OK ( 0.42 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974590 OK ( 0.43 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888606 OK ( 0.41 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760650 OK ( 0.46 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635717047 OK ( 0.44 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153532482 OK ( 0.46 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491836 OK ( 0.43 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954617378 OK ( 0.45 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259602524 OK ( 0.45 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799581 OK ( 0.47 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QMMM/QS/regtest-2-swave (199 of 248) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-rtp-1 (217 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615058 OK ( 2.22 sec) He+-noconstraint.inp -2.05007934458371 OK ( 0.57 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.61 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.46 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.56 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.45 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.53 sec) HeH-cdft-9.inp 0.000000000000 OK ( 0.62 sec) HeH-cdft-5.inp 0.1451730892998 OK ( 1.16 sec) HeH-cdft-6.inp 0.1451730892998 OK ( 1.16 sec) HeH-cdft-7.inp 0.1451730892998 OK ( 1.12 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.45 sec) HeH-cdft-10.inp -0.000000000000 OK ( 0.60 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-cdft-2 (201 of 248) done in 18.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377880861 OK ( 1.85 sec) wfn_ex2.inp -636.12635360967511 OK ( 1.78 sec) wfn_ex3.inp -636.12635356502369 OK ( 2.03 sec) wfn_ex4.inp -636.12635359100375 OK ( 2.26 sec) H2O-4.inp -636.04298707892599 OK ( 3.15 sec) LiH.inp 1.045281E+01 OK ( 0.86 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/SE/regtest-3-3 (204 of 248) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-13 (218 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/FARMING/regtest-1 farming-1.inp - OK ( 0.85 sec) farming-2.inp - OK ( 0.83 sec) farming-3.inp - OK ( 0.60 sec) farming-4.inp - OK ( 0.92 sec) farming-5.inp - OK ( 1.24 sec) farming-6.inp - OK ( 0.45 sec) farming-7.inp - OK ( 0.81 sec) farming-8.inp - OK ( 0.87 sec) farming-9.inp - OK ( 0.14 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/FARMING/regtest-1 (210 of 248) done in 12.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073641197 OK ( 16.39 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-almo-eda (202 of 248) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-cdft-3-1 (221 of 248) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-nmr-3 (219 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 2.60 sec) G87_2.inp -0.145433971013E+01 OK ( 2.55 sec) G96.inp -0.136974966200E+01 OK ( 2.55 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 2.51 sec) water.inp -0.217671791224E-04 OK ( 1.31 sec) water_vel.inp 0.326955141886E-03 OK ( 1.41 sec) water_2.inp 0.210987116850E-02 OK ( 1.46 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-8 (200 of 248) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-mom-1 (222 of 248) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/NEB/regtest-2 (220 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088578 OK ( 3.36 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104156 OK ( 3.40 sec) H2O-hybrid-pbe0.inp -76.31995335312669 OK ( 3.45 sec) H2O-hybrid-b3lyp.inp -76.37338940401852 OK ( 3.48 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-hybrid-1 (209 of 248) done in 17.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 2.60 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 3.33 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 8.76 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-all-electron (208 of 248) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-pao-3 (224 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-elpa-qr si128-elpa.inp 0.24150048520094 OK ( 5.09 sec) si128-elpa-qr.inp 0.24150048520094 OK ( 5.07 sec) si128-elpa-qr-unsafe.inp 0.24150048520094 OK ( 5.29 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-elpa-qr (207 of 248) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/NEB/regtest-1 (223 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 7.62 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 3.47 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 4.62 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-epr-2 (205 of 248) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/optimize_input/regtest-1 (225 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 3.62 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 3.54 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 3.66 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/FE/regtest-1 (212 of 248) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-properties/resp (227 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.49 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.31 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.29 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.48 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.40 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.30 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.50 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.34 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.30 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.39 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.32 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.38 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.34 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-9 (213 of 248) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-spin-spin-1 (226 of 248) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-nmr-2 (228 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.29 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.28 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.26 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.28 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.32 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.30 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.35 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.29 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.36 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.29 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.29 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.29 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-11 (215 of 248) done in 11.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.13 sec) driver.inp 0.1072347063760515E+03 OK ( 0.39 sec) driver-restart.inp 0.1076965059321589E+03 OK ( 0.69 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.26 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/optimize_input/regtest-1 (225 of 248) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/SE/regtest-3-1 (229 of 248) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-field (230 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715681653 OK ( 0.56 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715681653 OK ( 0.58 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200231912 OK ( 1.00 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200231912 OK ( 0.95 sec) h2o_ot_refine_3.inp -17.08884672062653 OK ( 0.42 sec) h2o_ot_refine_4.inp -17.11857283462034 OK ( 0.41 sec) o2_ot_refine_3.inp -31.60858514412410 OK ( 0.61 sec) o2_ot_refine_4.inp -31.58768162894826 OK ( 0.54 sec) h2o_ot_precond_1.inp -16.05766867320427 OK ( 0.23 sec) h2o_ot_precond_2.inp -16.06790080245653 OK ( 0.19 sec) h2o_ot_precond_3.inp -16.02559849773784 OK ( 0.23 sec) h2o_ot_precond_4.inp -15.85782186381702 OK ( 0.21 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-ot-refine-3 (214 of 248) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/FE/regtest-3 (231 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153457 OK ( 1.09 sec) He_pao_initguess_exp.inp -2.888972913350901 OK ( 0.66 sec) He_pao_initguess_fock.inp -2.888972913350901 OK ( 0.62 sec) He_pao_initguess_rotinv.inp -2.888972913350901 OK ( 0.64 sec) He_pao_initguess_gth.inp -2.888972913350901 OK ( 0.68 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-pao-3 (224 of 248) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-optbas (232 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-as h2o.inp -17.12434837099558 OK ( 2.46 sec) be.inp -14.49107600944465 OK ( 9.40 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-as (216 of 248) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-elpa (233 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-field efield.inp - OK ( 0.23 sec) dfield.inp - OK ( 0.18 sec) efield_md.inp 0.374760458659E-02 OK ( 1.31 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-field (230 of 248) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-linearscaling (234 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-13 pc-222.inp -0.105177118522E+02 OK ( 5.63 sec) check_ex_14.inp 0.005020140884419 OK ( 0.10 sec) test_ex_14.inp 0.005020140884419 OK ( 0.10 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.09 sec) H2O2_auto_excl.inp 1.344430914415782 OK ( 0.03 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 ( 0.06 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-13 (218 of 248) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/SWARM/regtest-glbopt-1 (235 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564988 OK ( 2.06 sec) H2plus-rtp-1.inp -0.52809706564988 OK ( 0.97 sec) H2-rtp.inp -0.90223968349591 OK ( 1.33 sec) H2-emd.inp -0.902240019418E+00 OK ( 1.52 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 1.26 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 2.06 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-rtp-1 (217 of 248) done in 13.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-elpa H2O-6.inp -17.14603641576939 OK ( 0.50 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-elpa (233 of 248) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/TAMC/regtest (236 of 248) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS (237 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775319 OK ( 1.55 sec) 2gly_CI-NEB.inp -0.18925537289847 OK ( 1.43 sec) 2gly_EB-NEB.inp 49.27319370383144 OK ( 1.48 sec) 2gly_IT-NEB.inp 0.38518828458659 OK ( 1.17 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/NEB/regtest-1 (223 of 248) done in 9.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555815 OK ( 0.39 sec) H-0.inp -0.319258384771667 OK ( 0.15 sec) H2-0.inp -0.993280881213762 OK ( 0.28 sec) H2.inp -0.037305167769230 OK ( 0.23 sec) H2O-MNDO.inp -12.913048351744976 OK ( 0.88 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/SE/regtest-3-1 (229 of 248) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/NEB/regtest-3 (238 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604388 OK ( 1.61 sec) 2gly_DIIS-NEB.inp -2.62726002521110 OK ( 1.22 sec) 2gly_DIIS-SD-NEB.inp -0.92697352460279 OK ( 0.87 sec) 2gly_DIIS-SD-2.inp -1.06490775790877 OK ( 1.21 sec) 2gly_DIIS-DNEB.inp -1.91989337360661 OK ( 1.27 sec) 2gly_DIIS-SM.inp 1.75820641299357 OK ( 1.24 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/NEB/regtest-2 (220 of 248) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QMMM/QS/regtest-lrigpw (240 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615057 OK ( 2.23 sec) HeH-cdft-state-1.inp 0.048406444539 OK ( 2.99 sec) HeH-cdft-state-2-reversed.inp -1.819391902441 OK ( 3.21 sec) HeH-mixed-cdft-reversed-1.inp 616.641603573404 OK ( 0.77 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-cdft-3-1 (221 of 248) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-lsroks (239 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524416963 OK ( 1.15 sec) h2o_pbe_mom_s1.inp -16.95846444424902 OK ( 1.01 sec) h2o_pbe_mom_s2.inp -16.85959056542187 OK ( 1.18 sec) h2o_pbe_mom_s3.inp -16.81975343064440 OK ( 0.96 sec) h2o_pbe_t1.inp -16.96729857609427 OK ( 1.29 sec) h2o_pbe_mom_t2.inp -16.87080862223540 OK ( 1.04 sec) h2o_pbe_mom_t3.inp -16.82720533369757 OK ( 0.98 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-mom-1 (222 of 248) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/FE/regtest-2 (241 of 248) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-fftw (242 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.67 sec) CH3OH_periodic.inp 2.456029 OK ( 0.63 sec) graphite.inp -1.073313 OK ( 2.01 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.64 sec) graphite_REPEAT.inp 0.006058 OK ( 1.86 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-properties/resp (227 of 248) done in 9.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 5.25 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 2.97 sec) no-gapw-nics.inp 0.165144E+05 OK ( 1.85 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-nmr-3 (219 of 248) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-quip (243 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 5.45 sec) he2_bug_disp.inp 0.144732E+03 OK ( 1.31 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-nmr-2 (228 of 248) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/ATOM/regtest-libxc (244 of 248) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-plumed2 (245 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-quip Quip_Cu_LJ.inp 1232949.871903293998912 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-quip (243 of 248) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-sto (246 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 1.04 sec) ch4-gapw-issc-2.inp 0.1124132863258180E+01 OK ( 1.08 sec) no-gapw-issc-1.inp 0.2411285287361866E+03 OK ( 1.50 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 0.74 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 0.96 sec) he-polar-1.inp 0.136258E+02 OK ( 0.48 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-spin-spin-1 (226 of 248) done in 9.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/ATOM/regtest-libxc C_tpss_libxc.inp -37.642908568791 OK ( 0.41 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/ATOM/regtest-libxc (244 of 248) done in 2.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-plumed2 water.inp -0.000549916245559 OK ( 0.26 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/Fist/regtest-plumed2 (245 of 248) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-ri-laplace-mp2-cubic (247 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.37 sec) LJ10_minhop_2.inp -0.28422122E-01 OK ( 0.28 sec) LJ10_mincrawl_1.inp -0.28421893E-01 OK ( 1.12 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/SWARM/regtest-glbopt-1 (235 of 248) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-dm-ls-scf-4 (248 of 248) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 2.36 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 1.69 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/FE/regtest-3 (231 of 248) done in 6.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 0.72 sec) w3-filter.inp -51.14051793380913 OK ( 1.12 sec) w3-filter-2.inp -78.30555080270770 OK ( 0.38 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-linearscaling (234 of 248) done in 5.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-fftw H2-big-1.inp -28.149134409271159 OK ( 1.43 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-fftw (242 of 248) done in 3.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026096009 OK ( 2.09 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QMMM/QS/regtest-lrigpw (240 of 248) done in 3.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 1.15 sec) 2gly_IT-NEB-res.inp 0.38518828458659 OK ( 1.05 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/NEB/regtest-3 (238 of 248) done in 4.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 2.31 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/FE/regtest-2 (241 of 248) done in 4.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-lsroks O2.inp -31.43642997434284 OK ( 2.65 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-lsroks (239 of 248) done in 4.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845335 OK ( 1.62 sec) opt-1.inp -.46916008E+03 OK ( 3.28 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-optbas (232 of 248) done in 7.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/TAMC/regtest dimer.inp -31.336010778036982 OK ( 4.72 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/TAMC/regtest (236 of 248) done in 6.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS C.inp -5.33863059845551 OK ( 5.58 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS (237 of 248) done in 7.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.009948 OK ( 1.44 sec) H2O-VIB-MS-INT-2.inp 0.009948 OK ( 1.42 sec) vib-mixed.inp 2160.694012 OK ( 5.04 sec) dip-mixed.inp -17.248506334900529 OK ( 1.25 sec) vib-int-mixed.inp 2284.491113 OK ( 19.74 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-ot-1-vib (206 of 248) done in 32.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-sto H2O_t1.inp -75.65968909946118 OK ( 4.03 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-sto (246 of 248) done in 5.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705902110 OK ( 0.81 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705902110 OK ( 0.74 sec) H2O-dft-ls-PROOT3.inp -17.031737715849737 OK ( 0.70 sec) H2O-dft-ls-PROOT4.inp -17.031737702667684 OK ( 0.71 sec) H2O-dft-ls-PROOT5.inp -17.031737600341973 OK ( 0.71 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706145982 OK ( 0.70 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706145982 OK ( 0.70 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706145982 OK ( 0.69 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706145911 OK ( 0.70 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706152427 OK ( 0.70 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-dm-ls-scf-4 (248 of 248) done in 11.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp -17.006591086720050 OK ( 6.20 sec) RI_laplace_cubic_MP2_CH3.inp -7.262098964944650 OK ( 7.05 sec) RI_laplace_cubic_MP2_CH3_svd.inp -7.262098964944657 OK ( 6.98 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/tests/QS/regtest-ri-laplace-mp2-cubic (247 of 248) done in 23.00 sec -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-11-20_19-39-45 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=106.15, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=38.2925, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=29.1328, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=16.989, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=10.381, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=5.392, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3270 Number of NEW tests 0 Total number of tests 3270 GREPME 0 0 3270 0 3270 X Summary: correct: 3270 / 3270; 22min Status: OK -------------------------------------------------------------------------- Regtest took 1321.00 seconds. -------------------------------------------------------------------------- Wed Nov 20 20:01:45 UTC 2019 *************************** testing ended ******************************** Skipping /workspace/cp2k/obj/local_coverage/pdbg/almo_scf_types.gcda because gcov took longer than 10s. Skipping /workspace/cp2k/obj/local_coverage/pdbg/mp2_gpw.gcda because gcov took longer than 10s. Skipping /workspace/cp2k/obj/local_coverage/pdbg/mp2_integrals.gcda because gcov took longer than 10s. Skipping /workspace/cp2k/obj/local_coverage/pdbg/mp2_types.gcda because gcov took longer than 10s. Skipping /workspace/cp2k/obj/local_coverage/pdbg/rpa_im_time.gcda because gcov took longer than 10s. Skipping /workspace/cp2k/obj/local_coverage/pdbg/rpa_util.gcda because gcov took longer than 10s. Reading tracefile coverage.info Summary coverage rate: lines......: 84.6% (359331 of 424954 lines) functions..: 74.7% (8023 of 10743 functions) branches...: no data found Plot: name="cov", title="Test Coverage", ylabel="Coverage %" PlotPoint: name='lines', plot='cov', label='Lines', y=84.6, yerr=0 PlotPoint: name='funcs', plot='cov', label='Functions', y=74.7, yerr=0 Uploading artifacts... done EndDate: 2019-11-20 20:04:54+00:00