StartDate: 2020-01-17 13:30:51+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: 7bf90922cbafbb3ac0585b47576f2ca24f0ace6b CommitTime: 2020-01-17 11:15:25 +0100 CommitAuthor: Ole Schütt CommitSubject: SIRIUS: Add LSAN suppressions Trying to pull image cp2k-toolchain-mpich... success :-) Trying to pull image cp2k-pdbg... success :-) #################### Running Image cp2k-pdbg #################### ========== Fetching Git Commit ========== CommitSHA: 7bf90922cbafbb3ac0585b47576f2ca24f0ace6b CommitTime: 2020-01-17 11:15:25 +0100 CommitAuthor: Ole Schütt CommitSubject: SIRIUS: Add LSAN suppressions ========== Running Test ========== ========== Running Regtests ========== Discovering programs ... cd /workspace/cp2k/regtesting/local/pdbg; /workspace/cp2k/tools/regtesting/do_regtest -quick -arch local -version pdbg -cp2kdir ../../../ *************************** testing started ****************************** started on Fri Jan 17 13:32:46 UTC 2020 configuration: local-pdbg regtesting location summary file: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46 regtesting location last dir: /workspace/cp2k/regtesting/local/pdbg/LAST-local-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/pdbg/../../..//exe/local/cp2k.pdbg cp2k_postfix = cp2k_version = pdbg dir_triplet = local 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: 7bf90922cbafbb3ac0585b47576f2ca24f0ace6b 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: 2020-01-17 11:15:25 +0100 CommitAuthor: Ole Schütt CommitAuthorEmail: ole.schuett@cp2k.org CommitSubject: SIRIUS: Add LSAN suppressions --------------------------- 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-9.2.0/bin/gcc CXX = /opt/cp2k-toolchain/install/gcc-9.2.0/bin/g++ AR = ar -r FC = mpif90 LD = mpif90 # DFLAGS = -D__LIBXSMM -D__parallel -D__FFTW3 -D__LIBINT -D__LIBXC -D__HAS_smm_dnn -D__SCALAPACK -D__ELPA -D__LIBPEXSI -D__QUIP -D__PLUMED2 -D__GSL -D__SPGLIB -D__HDF5 -D__LIBVDWXC -D__SPFFT -D__SIRIUS -D__HAS_IEEE_EXCEPTIONS -D__CHECK_DIAG # 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 -fsanitize=leak -fcheck=all -ffpe-trap=invalid,zero,overflow -finit-derived -finit-real=snan -finit-integer=-42 -Werror=realloc-lhs -finline-matmul-limit=0 CFLAGS = -march=native -fno-omit-frame-pointer -g -O1 -fopenmp -I'/opt/cp2k-toolchain/install/mpich-3.3/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_openmp-2019.05.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2019.05.001/include/elpa_openmp-2019.05.001/elpa' -I'/opt/cp2k-toolchain/install/scotch-6.0.0/include' -I'/opt/cp2k-toolchain/install/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/libvdwxc-0.4.0/include -I'/opt/cp2k-toolchain/install/SpFFT-0.9.10/include' -I/opt/cp2k-toolchain/install/sirius-6.4.4/include $(DFLAGS) FCFLAGS = -march=native -fno-omit-frame-pointer -g -O1 -fopenmp -I'/opt/cp2k-toolchain/install/mpich-3.3/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_openmp-2019.05.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2019.05.001/include/elpa_openmp-2019.05.001/elpa' -I'/opt/cp2k-toolchain/install/scotch-6.0.0/include' -I'/opt/cp2k-toolchain/install/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/libvdwxc-0.4.0/include -I'/opt/cp2k-toolchain/install/SpFFT-0.9.10/include' -I/opt/cp2k-toolchain/install/sirius-6.4.4/include $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) # LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -L'/opt/cp2k-toolchain/install/mpich-3.3/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/mpich-3.3/lib' -L'/opt/cp2k-toolchain/install/lapack-3.8.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/lapack-3.8.0/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/libvdwxc-0.4.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libvdwxc-0.4.0/lib' -L'/opt/cp2k-toolchain/install/SpFFT-0.9.10/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/SpFFT-0.9.10/lib' -L'/opt/cp2k-toolchain/install/sirius-6.4.4/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/sirius-6.4.4/lib' LIBS = -lsirius -lspfft -lvdwxc -lhdf5 -lhdf5_hl -lsymspg -lgsl -lgslcblas -lplumed -ldl -lstdc++ -lz -ldl -lquip_core -latoms -lFoX_sax -lFoX_common -lFoX_utils -lFoX_fsys -lpexsi -lsuperlu_dist -lptscotchparmetis -lptscotch -lptscotcherr -lscotchmetis -lscotch -lscotcherr -lelpa_openmp -lscalapack -lxsmmf -lxsmm -ldl -lpthread -lsmm_dnn -lxcf03 -lxc -lint2 -lfftw3_mpi -lfftw3 -lfftw3_omp -lmpi -lmpicxx -llapack -lblas -lstdc++ # FYPPFLAGS = -n --line-marker-format=gfortran5 -------------------------- Build-Tools ----------------------------------- =========== FC (pdbg) =========== mpif90 --version GNU Fortran (GCC) 9.2.0 Copyright (C) 2019 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== CC (pdbg) =========== /opt/cp2k-toolchain/install/gcc-9.2.0/bin/gcc --version gcc (GCC) 9.2.0 Copyright (C) 2019 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== AR (pdbg) =========== ar V GNU ar (GNU Binutils for Ubuntu) 2.30 Copyright (C) 2018 Free Software Foundation, Inc. This program is free software; you may redistribute it under the terms of the GNU General Public License version 3 or (at your option) any later version. This program has absolutely no warranty. ========== Make (pdbg) ========== make --version GNU Make 4.1 Built for x86_64-pc-linux-gnu Copyright (C) 1988-2014 Free Software Foundation, Inc. License GPLv3+: GNU GPL version 3 or later This is free software: you are free to change and redistribute it. There is NO WARRANTY, to the extent permitted by law. ========= Python (pdbg) ========= /usr/bin/env python --version Python 2.7.17 ----------------------- External Modules --------------------------------- DBCSR Version: 2.0.1 (2019-11-15) ---------------------------- Modules ------------------------------------- Module system not installed. ------------------------ compiling cp2k ---------------------------------- make -j 32 ARCH=local VERSION=pdbg (make output is written to /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/make.out) make -j 32 ARCH=local VERSION=pdbg went fine (1 warnings) ------------------------ regtesting cp2k --------------------------------- ------------------------- dynamic libraries linked ----------------------- ldd /workspace/cp2k/regtesting/local/pdbg/../../..//exe/local/cp2k.pdbg : linux-vdso.so.1 (0x00007ffd427f1000) liblsan.so.0 => /opt/cp2k-toolchain/install/gcc-9.2.0/lib64/liblsan.so.0 (0x00007fbde3b00000) libspfft.so.0 => /opt/cp2k-toolchain/install/SpFFT-0.9.10/lib/libspfft.so.0 (0x00007fbde38ce000) libhdf5.so.103 => /opt/cp2k-toolchain/install/hdf5-1.10.4/lib/libhdf5.so.103 (0x00007fbde3377000) libhdf5_hl.so.100 => /opt/cp2k-toolchain/install/hdf5-1.10.4/lib/libhdf5_hl.so.100 (0x00007fbde3153000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.12.2/lib/libsymspg.so.1 (0x00007fbde2f08000) libgsl.so.23 => /opt/cp2k-toolchain/install/gsl-2.5/lib/libgsl.so.23 (0x00007fbde2a6f000) libgslcblas.so.0 => /opt/cp2k-toolchain/install/gsl-2.5/lib/libgslcblas.so.0 (0x00007fbde2813000) libplumed.so => /opt/cp2k-toolchain/install/plumed-2.5.2/lib/libplumed.so (0x00007fbde260c000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007fbde2408000) libstdc++.so.6 => /opt/cp2k-toolchain/install/gcc-9.2.0/lib64/libstdc++.so.6 (0x00007fbde2029000) libz.so.1 => /lib/x86_64-linux-gnu/libz.so.1 (0x00007fbde1e0c000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007fbde1bed000) libfftw3_mpi.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3_mpi.so.3 (0x00007fbde19d8000) libfftw3.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3.so.3 (0x00007fbde16ff000) libfftw3_omp.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3_omp.so.3 (0x00007fbde14f8000) libmpi.so.12 => /opt/cp2k-toolchain/install/mpich-3.3/lib/libmpi.so.12 (0x00007fbde0fc2000) libmpicxx.so.12 => /opt/cp2k-toolchain/install/mpich-3.3/lib/libmpicxx.so.12 (0x00007fbde0d9f000) libmpifort.so.12 => /opt/cp2k-toolchain/install/mpich-3.3/lib/libmpifort.so.12 (0x00007fbde0b1e000) libgfortran.so.5 => /opt/cp2k-toolchain/install/gcc-9.2.0/lib64/libgfortran.so.5 (0x00007fbde068e000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007fbde02f0000) libgomp.so.1 => /opt/cp2k-toolchain/install/gcc-9.2.0/lib64/libgomp.so.1 (0x00007fbde00ba000) libgcc_s.so.1 => /opt/cp2k-toolchain/install/gcc-9.2.0/lib64/libgcc_s.so.1 (0x00007fbddfea2000) libquadmath.so.0 => /opt/cp2k-toolchain/install/gcc-9.2.0/lib64/libquadmath.so.0 (0x00007fbddfc5b000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007fbddf86a000) /lib64/ld-linux-x86-64.so.2 (0x00007fbde45eb000) librt.so.1 => /lib/x86_64-linux-gnu/librt.so.1 (0x00007fbddf662000) libplumedKernel.so => /opt/cp2k-toolchain/install/plumed-2.5.2/lib/libplumedKernel.so (0x00007fbddec6f000) -------------------------------------------------------------------------- Copying tests into working directory ... Inside Docker, using normal copy ... done! CP2K supports: cp2kflags: omp libint fftw3 libxc pexsi elpa parallel mpi3 scalapack quip smm_dnn smm xsmm plumed2 has_ieee_exceptions spglib sirius check_diag 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/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/test/UNIT/parallel_rng_types_unittest (1 of 257) Starting unit test in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/test/UNIT/libcp2k_unittest (2 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/UNIT/parallel_rng_types_unittest (1 of 257) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-admm-gapw (3 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-rs-dhft (4 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-sos-mp2-lr (5 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-rpa-lr (6 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-mp2-lr (7 of 257) Missing file TEST_FILES_RESET in QS/regtest-xastdp ? Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-xastdp (8 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-negf (9 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-negf-fft (10 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/UNIT/libcp2k_unittest (2 of 257) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-ri-rpa-axk (11 of 257) Missing file TEST_FILES_RESET in QS/regtest-ri-rpa-rse ? Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-ri-rpa-rse (12 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-cdft-hirshfeld-2 (13 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-cdft-hirshfeld (14 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/SIRIUS/regtest-1 (15 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-embed (16 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-pod (17 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-debug-1 (18 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615058 OK ( 3.68 sec) He+-noconstraint.inp -2.05007934458371 OK ( 0.87 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.92 sec) HeH-cdft-1.inp 1.135281644087 OK ( 0.83 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.83 sec) HeH-cdft-3.inp 1.197176128091 OK ( 0.97 sec) HeH-cdft-4.inp 1.567706385954 OK ( 0.83 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-cdft-hirshfeld (14 of 257) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-debug-2 (19 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -6.235769997143521 OK ( 9.10 sec) H2O-srLDAlrMP2.inp -14.953293495365905 OK ( 10.03 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-rs-dhft (4 of 257) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-debug-3 (20 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-cdft-hirshfeld-2 HeH-noconstraint.inp -3.01067446615057 OK ( 3.64 sec) HeH-cdft-state-1.inp 0.161058337228 OK ( 2.09 sec) HeH-cdft-state-2.inp 1.849710970061 OK ( 4.30 sec) HeH-mixed-cdft-1.inp 204.357138289232 OK ( 1.29 sec) HeH-mixed-cdft-2.inp 154.149819064091 OK ( 1.38 sec) HeH-mixed-cdft-3.inp -2.80477609770105 OK ( 1.38 sec) HeH-mixed-cdft-8.inp 204.357138289232 OK ( 0.89 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-cdft-hirshfeld-2 (13 of 257) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-cdft-diag (21 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757775049 OK ( 18.70 sec) Cubic_RPA_RSE_H2.inp -1.174786326067126 OK ( 4.18 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-ri-rpa-rse (12 of 257) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/xTB/regtest-1 (22 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.861102426455492 OK ( 16.91 sec) H2O-sos-mp2-lr.inp -16.861066997408031 OK ( 14.05 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-sos-mp2-lr (5 of 257) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/xTB/regtest-2 (23 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507411410272 OK ( 19.42 sec) RPA_AXK_H2O_svd.inp -17.230359328499208 OK ( 18.23 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-ri-rpa-axk (11 of 257) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/xTB/regtest-3 (24 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.847828959621648 OK ( 12.61 sec) H2O-ri-rpa-lr-mme.inp -16.851027583170133 OK ( 5.76 sec) H2O-rpa-axk-lr.inp -16.840956522837381 OK ( 14.00 sec) H2O-rpa-cubic-lr.inp -16.867724875643859 OK ( 14.63 sec) H2O-rpa-cubic-lr-mme.inp -16.857667482753886 OK ( 6.76 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-rpa-lr (6 of 257) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/xTB/regtest-4 (25 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-negf li_chain.inp - OK ( 60.65 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-negf (9 of 257) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/xTB/regtest-5 (26 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373265800 OK ( 11.76 sec) H2O-mp2-gpw-lr.inp -16.964068900743456 OK ( 6.87 sec) H2O-ri-mp2-lr.inp -16.861821881785868 OK ( 9.96 sec) H2O-ri-mp2-lr-mme.inp -16.856185385706127 OK ( 33.13 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-mp2-lr (7 of 257) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-almo-strong (27 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 74.34 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-negf-fft (10 of 257) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-elpa-2 (28 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-elpa-2 H2O-elpa-redistribute.inp -16.973327967225572 OK ( 0.73 sec) H2O-elpa-redistribute-forced.inp -16.973327967225572 OK ( 0.73 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-elpa-2 (28 of 257) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-cdft-5 (29 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327563725 OK ( 3.06 sec) H2O-32-xtb-ls-2.inp -46.150675466684625 OK ( 0.96 sec) H2O-32-xtb-ls-3.inp -92.315985245115883 OK ( 1.10 sec) H2O-32-xtb-ls-4.inp -92.315984055511180 OK ( 1.37 sec) H2O-32-xtb-ls-5.inp -92.315984901303736 OK ( 1.36 sec) H2O-32-xtb-ls-6.inp -92.315984055511180 OK ( 1.29 sec) H2O-32-xtb-ls-7.inp -92.315984880743031 OK ( 1.35 sec) H2O-32-xtb-ls-8.inp -92.315984904028056 OK ( 1.33 sec) H2O-xtb-tc2-1.inp -92.315984177974471 OK ( 1.38 sec) H2O-xtb-tc2-2.inp -92.315984177974855 OK ( 1.43 sec) H2O-32-xtb-trs4.inp -46.150675498716289 OK ( 0.85 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498716289 OK ( 0.82 sec) h2o_vib.inp 1465.664690 OK ( 4.12 sec) tmol.inp -41.908538858132452 OK ( 1.32 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/xTB/regtest-4 (25 of 257) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Pimd/regtest-1 (30 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/xTB/regtest-3 NdF3.inp -16.30904020314352 OK ( 0.44 sec) h2o_rtp.inp -5.76549019125161 OK ( 10.26 sec) h2o_emd.inp -5.76683221361976 OK ( 6.96 sec) si8_wan.inp -14.36403406798003 OK ( 2.69 sec) si_kp.inp -14.75266668089118 OK ( 5.28 sec) tmol.inp -41.90853885813241 OK ( 1.40 sec) ch2o.inp -7.84456570305607 OK ( 0.49 sec) ch2o_print.inp -7.84456570305607 OK ( 0.66 sec) ch2o_cube.inp -7.84456570305607 OK ( 2.06 sec) ch2o_dens.inp -7.84456570305608 OK ( 2.60 sec) ch2o_loc.inp -13.55045387785798 OK ( 2.48 sec) ch2o_mos.inp -7.84456570305607 OK ( 1.28 sec) si_print.inp -14.75266668088222 OK ( 5.09 sec) si_band.inp -14.75266668088222 OK ( 4.17 sec) H2O-geo-pdos.inp -5.76984102059289 OK ( 0.59 sec) graphite-stm.inp -7.91352193418528 OK ( 7.88 sec) si_dos.inp -14.75266668088222 OK ( 4.14 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/xTB/regtest-3 (24 of 257) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Pimd/regtest-2 (31 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010512329 OK ( 3.17 sec) H2O-field-gopt-lsd.inp -5.76960970105299 OK ( 5.81 sec) H2O-field.inp - OK ( 18.64 sec) H2O-field-lsd.inp -5.76948986139989 OK ( 1.26 sec) HF-field.inp RUNTIME FAIL HF-field-gopt.inp -5.66007154583819 OK ( 2.03 sec) HF-field-debug.inp - OK ( 17.07 sec) HF-dfilter-debug.inp - OK ( 9.69 sec) HF-dfield-gopt.inp -5.66113975866984 OK ( 3.65 sec) HF-dfield.inp -5.66099020967573 OK ( 1.29 sec) HF-dfield-debug.inp - OK ( 9.03 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.27 sec) HF-loc-field-gopt.inp -5.66976248345053 OK ( 2.88 sec) HF-loc-field-debug.inp - OK ( 3.20 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/xTB/regtest-2 (23 of 257) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-mp2-grad (32 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102481 OK ( 1.74 sec) He2H-cdft-state-1a.inp 1.594524947125 OK ( 3.64 sec) He2H-cdft-state-1b.inp 0.515235783264 OK ( 7.04 sec) He2H-cdft-state-2a.inp 1.994632273701 OK ( 6.46 sec) He2H-cdft-state-2b.inp 1.852668458841 OK ( 3.20 sec) He2H-mixed-cdft-1.inp -6.84813719583668 OK ( 2.72 sec) He2H-mixed-cdft-2.inp -7.90368524043968 OK ( 2.71 sec) He2H-mixed-cdft-3.inp -5.78009324693442 OK ( 1.94 sec) He2H-mixed-cdft-4.inp -6.73674733871003 OK ( 10.78 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-cdft-5 (29 of 257) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-kp-2 (33 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-almo-strong atomic-water.inp -33.939454719891771 OK ( 21.51 sec) bn.inp -50.599959228858154 OK ( 24.92 sec) BNH2-sheet.inp -13.641848381243719 OK ( 19.26 sec) FH-chain.strong.inp -98.638850796080717 OK ( 5.29 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-almo-strong (27 of 257) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-pao-2 (34 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-debug-3 h2o_pbe0.inp 0.157066941182E+02 OK ( 59.58 sec) h2o_pbe0_admm.inp 0.159060491447E+02 OK ( 65.78 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-debug-3 (20 of 257) done in 128.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-tddfpt-2 (35 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 2.40 sec) ch2o_geo.inp -7.84652942485171 OK ( 0.74 sec) ch2o_lsd.inp -7.19650182424155 OK ( 4.03 sec) ch2o_smear.inp -7.19650182424155 OK ( 3.62 sec) tmol.inp -41.90853885813241 OK ( 1.26 sec) h2.inp -1.03458111733093 OK ( 0.73 sec) h2o-md.inp -185.14802701318166 OK ( 17.85 sec) h2o_str.inp -5.76547341028093 OK ( 7.17 sec) h2o-atprop.inp -185.16704903931216 OK ( 18.96 sec) h2o-atprop0.inp -187.45499307089008 OK ( 2.68 sec) si_geo.inp -14.55678348854957 OK ( 3.83 sec) si_kp.inp -14.75431646498811 OK ( 46.96 sec) h2o_dimer.inp -11.54506384130837 OK ( 2.55 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/xTB/regtest-1 (22 of 257) done in 125.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-tddfpt-3 (36 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846813 OK ( 3.92 sec) He2-cdft-diag-1.inp -4.526329437291806 OK ( 4.69 sec) He2-cdft-diag-2.inp -4.526329530761159 OK ( 4.47 sec) He2-mixed-cdft-diag-1.inp 444.493157682006 OK ( 2.57 sec) He2-mixed-cdft-diag-2.inp 0.120864933552 OK ( 2.63 sec) He2-mixed-cdft-diag-3.inp 444.493471275983 OK ( 2.65 sec) He2-mixed-cdft-diag-5.inp 444.493471275983 OK ( 2.60 sec) He2-mixed-cdft-diag-6.inp 34.273313989931 OK ( 2.55 sec) He2-mixed-cdft-diag-7.inp 535.869873289152 OK ( 2.56 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112470839 OK ( 4.11 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417621094 OK ( 3.96 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790119672 OK ( 2.58 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520089 OK ( 26.31 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492485 OK ( 23.75 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075423333 OK ( 32.34 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550177302 OK ( 27.55 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401462 OK ( 15.98 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-cdft-diag (21 of 257) done in 182.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-p-efield (37 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596212970 OK ( 22.87 sec) hellium-pbe-4A.inp -4.96152027219959 OK ( 41.96 sec) hellium-pbe-5A.inp -4.96149931113784 OK ( 33.41 sec) ethylene-pbe-4A.inp -26.56120428551344 OK ( 26.27 sec) furane-pbe-4A.inp -80.83277822270711 OK ( 73.26 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-pod (17 of 257) done in 204.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-mp2-stress (38 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/SIRIUS/regtest-1 Au.inp -147.225566687856741 OK ( 25.70 sec) Fe.inp -253.637351898965647 OK ( 21.01 sec) Fe_dos.inp -253.637351898965647 OK ( 20.46 sec) He-full-potential.inp -2.834735459224944 OK ( 86.65 sec) SrVO.inp -156.376729562710409 OK ( 33.49 sec) LiF.inp -36.658529506405038 OK ( 8.52 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/SIRIUS/regtest-1 (15 of 257) done in 207.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-ri-rpa (39 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636669E+00 OK ( 20.42 sec) h2o_polar.inp 0.164538039001E+02 OK ( 26.66 sec) h2o_pdip.inp 0.961018561809E+00 OK ( 14.20 sec) h2o_periodic.inp 0.139741440657E+02 OK ( 18.24 sec) h2o_gga.inp 0.163373158129E+02 OK ( 55.19 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 68.68 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-debug-1 (18 of 257) done in 210.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071194 OK ( 60.29 sec) ice.inp -46.31849039679944 OK ( 17.54 sec) ice2.inp -46.30633640977953 OK ( 36.99 sec) Ru_geo.inp -7.01246011345244 OK ( 30.95 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/xTB/regtest-5 (26 of 257) done in 150.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-kg (40 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-ec (41 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-xastdp Ne-LDA-extRI_XAS.inp 833.277232 OK ( 42.19 sec) Ne-LDA-e_range.inp 829.640328 OK ( 2.94 sec) H2O-B3LYP-full.inp 519.570612 OK ( 15.58 sec) H2O-B3LYP-full-restart.inp - OK ( 1.77 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 23.87 sec) Ne-pbc-shortrange.inp 890.494623 OK ( 5.46 sec) Ne-pbc-shortrange-metric.inp 890.495800 OK ( 6.40 sec) Ne-pbc-truncated.inp 890.773794 OK ( 6.59 sec) Ne-pbc-truncated-metric.inp 890.780820 OK ( 7.81 sec) SiH4-PBE0-admm-pseudo.inp 146.188189 OK ( 43.91 sec) CH3-PBE-uks.inp 265.243216 OK ( 44.33 sec) Ar-HF-2p-SOC-rcs.inp 261.348884 OK ( 5.04 sec) Ar-HF-2p-SOC-os.inp 261.347343 OK ( 6.23 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-xastdp (8 of 257) done in 224.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-gpw-4 (42 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.34857884918461 OK ( 19.18 sec) CH3-BP-MO_NO_DIAG.inp -7.34857884918465 OK ( 18.85 sec) CH3-BP-CAUCHY.inp -7.34857884918460 OK ( 19.61 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244367959498 OK ( 11.06 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.50560527586196 OK ( 17.14 sec) H2O-ADMMP-OPTX.inp -16.84585714177486 OK ( 5.89 sec) O2-triplet-ADMMS.inp -31.32005439202730 OK ( 45.81 sec) MD-1.inp -8.05212222318359 OK ( 39.17 sec) H2-geo-ALL.inp -1.15504228285434 OK ( 21.91 sec) MD-2-ALL.inp -8.05318571872222 OK ( 31.42 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-admm-gapw (3 of 257) done in 240.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.182932E+00 OK ( 23.32 sec) ch2o_t2.inp 0.241502E+00 OK ( 32.17 sec) ch2o_t3.inp 0.183087E+00 OK ( 18.31 sec) ch2o_t4.inp 0.241502E+00 OK ( 11.70 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-tddfpt-3 (36 of 257) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-gpw-8 (43 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-gpw-2-3 (44 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-debug-2 h2o_lri.inp 0.216331296768E+02 OK ( 61.86 sec) h2o_pade_fd.inp 0.164539007391E+02 OK ( 62.26 sec) h2o_hfx.inp 0.155040875037E+02 OK ( 24.22 sec) h2o_hfx_admm.inp 0.151709407272E+02 OK ( 76.35 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-debug-2 (19 of 257) done in 229.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-sccs-3 (45 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766973106034524 OK ( 14.13 sec) H2O_grad_gpw.inp -16.990049509892916 OK ( 16.59 sec) H2_H2_no_freeHFX.inp -2.307711033963851 OK ( 9.12 sec) O2_dyn.inp -31.519145469519401 OK ( 9.87 sec) O2_dyn_mme.inp 0.50585916 OK ( 21.96 sec) CH_dyn_screen.inp -5.700371305153478 OK ( 12.13 sec) MOM_MP2_geoopt.inp -13.969020178201449 OK ( 14.41 sec) H2O_MD_mme.inp -17.056807611794611 OK ( 19.59 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-mp2-grad (32 of 257) done in 128.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-gpw-5 (46 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-mp2-stress H2O_stress_an.inp -6.50935007E+00 OK ( 10.61 sec) H2O_stress_numdiag_mme.inp 7.69739711E-02 OK ( 11.61 sec) H2_stress_num.inp -3.92969741E+00 OK ( 13.99 sec) H2_stress_num_mme.inp -1.10026734E+00 OK ( 10.12 sec) CH3_stress_an.inp 1.66383004E+01 OK ( 14.93 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-mp2-stress (38 of 257) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-hfx (47 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665379895255 OK ( 20.59 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667238890011 OK ( 26.00 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-sccs-3 (45 of 257) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-hfx-2 (48 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759380189 OK ( 1.50 sec) H2O-sl.inp -16.68704759380182 OK ( 2.13 sec) H2O-lsd-c.inp -16.68704759380189 OK ( 1.85 sec) H2O-lsd-sl.inp -16.68704759380183 OK ( 2.48 sec) H2O-lsd-c_ic.inp -16.68704759380189 OK ( 1.88 sec) H2O-lsd-sl_ic.inp -16.68704759380183 OK ( 2.48 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-hfx-2 (48 of 257) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-7-1 (49 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221376190 OK ( 13.42 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849244360 OK ( 10.71 sec) RI_RPA_CH3.inp -7.415612316023353 OK ( 16.18 sec) RI_RPA_H2O_SYRK.inp -17.145691221376190 OK ( 12.44 sec) RI_RPA_minimax_H_atom.inp -0.510122901484683 OK ( 5.89 sec) RI_RPA_H2O_minimax.inp -17.145691263471392 OK ( 12.83 sec) RI_RPA_H2O_PBE0.inp -17.122863632433699 OK ( 13.38 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055657 OK ( 18.20 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463745419 OK ( 6.22 sec) RI_RPA_H2O_svd.inp -17.145632690185000 OK ( 12.97 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315844357 OK ( 10.54 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-ri-rpa (39 of 257) done in 144.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-mom-2 (50 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-kg H2_MD.inp -3.154884541959535 OK ( 23.78 sec) H2_MD-2.inp -3.154887169165693 OK ( 18.89 sec) H2_MD-3.inp -2.128219655065196 OK ( 12.98 sec) H2-libxc.inp -3.045352311648392 OK ( 1.27 sec) H2-libxc-ot.inp -3.045352311439547 OK ( 4.70 sec) H2-libxc-diag.inp -3.045352311652289 OK ( 2.53 sec) geo-phase-1.inp -2.229629926853532 OK ( 29.22 sec) geo-phase-2.inp - OK ( 0.23 sec) H2_KG-1.inp -3.085715086489010 OK ( 1.63 sec) H2_KG-2.inp -3.226998425244712 OK ( 5.96 sec) H2_H2O-xcLC.inp -18.143825547885839 OK ( 2.40 sec) H2_H2O-xcLLP.inp -18.143534964747040 OK ( 2.34 sec) H2_H2O-xcPW86.inp -18.143043340247029 OK ( 2.54 sec) H2_H2O-xcPW91.inp -18.142668216945410 OK ( 2.53 sec) H2_H2O-xcT92.inp -18.143724634599984 OK ( 2.43 sec) H2_H2O_ks.inp -18.130229622911159 OK ( 4.84 sec) H2_H2O_lsks.inp -18.130225854904943 OK ( 3.89 sec) H2-none.inp -3.359679547374519 OK ( 3.73 sec) H2_H2O-vdW.inp -18.149003390914348 OK ( 2.51 sec) H2_H2O-lri.inp 0.00011458 OK ( 10.57 sec) H2_H2O-kglri.inp -18.315742995719663 OK ( 11.11 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-kg (40 of 257) done in 168.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-gw (51 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.132381007387622 OK ( 2.96 sec) H2_H2O_ec.inp -18.464108628166414 OK ( 6.68 sec) H2_H2O_ecprim.inp -18.407102543305751 OK ( 4.85 sec) 2H2O_ecmao.inp -34.083890171064482 OK ( 18.11 sec) 2H2O_ecmao2.inp -34.502458683184820 OK ( 141.60 sec) H2O_ec.inp -17.262953794246055 OK ( 3.71 sec) HF_ec_dipole.inp -24.891706036835412 OK ( 9.99 sec) HF_ec_field.inp -24.890870603139536 OK ( 9.77 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-ec (41 of 257) done in 205.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-rel (52 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.85329 OK ( 37.83 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21230 OK ( 35.93 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.90427 OK ( 55.34 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.18878 OK ( 42.24 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87145 OK ( 41.42 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.87063 OK ( 31.95 sec) no_pbe_uks_d_tddfpt.inp 0.27363 OK ( 28.21 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-tddfpt-2 (35 of 257) done in 280.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-admm-qps (53 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190562E-003 OK ( 56.92 sec) water-micro-helium-therminit.inp 1.0713749938279218E-003 OK ( 56.90 sec) w512_pint_nose.inp 9.5780711530210212 OK ( 3.25 sec) w512_pint_gle.inp -3.5646497002020956 OK ( 4.26 sec) w512_pint_pile.inp 3.1079980573539610 OK ( 5.42 sec) w512_pint_piglet.inp 218.99114652708548 OK ( 39.53 sec) w512_pint_qtb_fp0.inp 3.1097152626523572 OK ( 6.42 sec) w512_pint_qtb_fp1.inp 3.1102704018032394 OK ( 7.06 sec) w512_pint_qtb_fp1-1.restart 8.5170440538048204 OK ( 8.31 sec) centroid_velocity_init.inp 0.32999751991202325 OK ( 0.65 sec) he32_density.inp -2.1415575929544158E-005 OK ( 5.07 sec) he32_only_worm.inp 3.2848032583585626E-004 OK ( 35.77 sec) he32_only_worm_restart.inp 3.1056893819001900E-004 OK ( 14.01 sec) water-in-helium-worm.inp -4.2435303435780906E-004 OK ( 35.41 sec) water-in-helium-striding.inp 9.2149634888322798E-002 OK ( 34.36 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Pimd/regtest-2 (31 of 257) done in 351.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-sccs-1 (54 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089237 OK ( 2.88 sec) H2O-hfx-2.inp -75.88215405089237 OK ( 2.91 sec) H2O-hfx-3.inp -75.90339016479487 OK ( 2.78 sec) CH-hfx-md.inp -0.382647034596E+02 OK ( 8.56 sec) CH-hfx-md-2.inp -0.382647034599E+02 OK ( 8.77 sec) H2O_pw.inp -3.7204188635 OK ( 6.02 sec) 4H2O-disk.inp -301.75610704461525 OK ( 9.83 sec) 4H2O-mix-disk-ram.inp -301.75610704461525 OK ( 10.22 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704461525 OK ( 20.38 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 23.60 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 14.00 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 14.18 sec) H2O-hfx-atprop.inp -16.95511512921175 OK ( 3.05 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 13.56 sec) H2O-hfx-ls-rtp.inp -16.83980778496522 OK ( 7.14 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496522 OK ( 7.17 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 11.89 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 14.76 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-hfx (47 of 257) done in 198.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-kp-1 (55 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300646947 OK ( 7.57 sec) si8_kerker.inp -31.15224294850919 OK ( 7.62 sec) si8_pulay.inp -31.16058546016066 OK ( 7.86 sec) si8_broy.inp -31.14863007616837 OK ( 7.46 sec) si8_pulay_md.inp -31.16148751725107 OK ( 29.69 sec) si8_pulay_skip.inp -31.16145405088853 OK ( 13.78 sec) si8_pulay_reduce.inp -31.16058546016020 OK ( 7.58 sec) si8_pulay_restore.inp -31.16058546016066 OK ( 7.68 sec) si8_pulay_inverse.inp -31.16058546016058 OK ( 7.33 sec) si8_pulay_inv_dbcsr.inp -31.16058546015549 OK ( 7.80 sec) si8_pulay_off.inp -33.01431207829128 OK ( 7.74 sec) si8_pmix_nosmear_mocubes.inp -31.18760296982245 OK ( 7.58 sec) si8_pulay_mocubes.inp -31.16058546016066 OK ( 7.71 sec) si7c_kerker_test4.inp -32.89092890918081 OK ( 9.36 sec) si7c_kerker_test4_nopmix.inp -32.96309487108206 OK ( 9.02 sec) si7c_pulay_gapw.inp -32.83710556023754 OK ( 12.02 sec) si7c_broy_gapw.inp -32.76991775855272 OK ( 13.47 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474205777 OK ( 16.30 sec) si7c_broy_gapw_a04_restart.inp -32.70494373736453 OK ( 3.17 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168871442 OK ( 17.15 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-gpw-5 (46 of 257) done in 225.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-kp-3 (56 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718063E-002 OK ( 0.26 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629521E-002 OK ( 0.40 sec) h2o_pint_qs_nve.inp -17.137404051108657 OK ( 13.40 sec) h2o_pint_qs_nose.inp -17.129537082523925 OK ( 12.83 sec) h2o_pint_qs_nose_restart.inp -17.129536882957879 OK ( 13.92 sec) h2o_pint_exact_harm.inp 2.8542777100474888E-003 OK ( 0.26 sec) h2o_pint_rpmd.inp 1.1503487725277883E-002 OK ( 0.25 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.26 sec) h2o_pint_constraints_exact.inp 2.8127812079331727E-003 OK ( 0.28 sec) he32_only.inp -2.1415575929544158E-005 OK ( 61.66 sec) he32_only_restart.inp -1.4377236656991888E-005 OK ( 58.74 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 62.01 sec) water-in-helium-restart.inp 1.0716120146125484E-003 OK ( 60.31 sec) water-in-helium-lastforce.inp 1.0708166830830854E-003 OK ( 60.84 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Pimd/regtest-1 (30 of 257) done in 403.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-slab (57 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420860868 OK ( 4.39 sec) H2O-field-gopt-lsd.inp -16.84348812829991 OK ( 8.20 sec) H2O-field.inp -15.90320150373305 OK ( 1.32 sec) H2O-field-lsd.inp -15.92914916395205 OK ( 2.33 sec) HF-field.inp -24.70767796237114 OK ( 10.44 sec) HF-field-gopt.inp -24.70292863028889 OK ( 29.03 sec) HF-field-debug.inp - OK ( 52.82 sec) HF-dfilter-debug.inp - OK ( 28.90 sec) HF-dfield-gopt.inp -24.70417205608732 OK ( 21.65 sec) HF-dfield.inp -24.70404339826414 OK ( 10.96 sec) HF-dfield-debug.inp - OK ( 46.66 sec) HF-loc-field.inp -24.70412191165743 OK ( 11.31 sec) HF-loc-field-gopt.inp -24.72100063320893 OK ( 33.63 sec) HF-loc-field-debug.inp - OK ( 25.39 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-p-efield (37 of 257) done in 300.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/ATOM/regtest-pseudo (58 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764180 OK ( 8.29 sec) hcn_ts_r.inp 0.0841824093 OK ( 8.50 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 7.60 sec) hcn_ts_fix_e.inp -0.0641025033 OK ( 17.73 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 16.48 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 17.53 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 17.07 sec) hcn_md.inp -16.50121471893103 OK ( 10.99 sec) hcn_meta_coord.inp -16.65113632018297 OK ( 12.46 sec) hcn_meta_chaincoord.inp -16.64019903523838 OK ( 12.48 sec) hcn_meta_chaincoord_kind.inp -16.64019903523838 OK ( 12.49 sec) H2O_meta_pop.inp -17.15519746927101 OK ( 12.97 sec) H2O_meta_langevin.inp -17.16840562758993 OK ( 14.88 sec) Au13ico_mtd.inp -433.32355790138951 OK ( 26.60 sec) Au12_rmsd_AB_mtd.inp -397.79481882166971 OK ( 21.15 sec) Au12_rmsd_A_mtd.inp -397.77606915974411 OK ( 20.39 sec) H2O-tpss_lsd.inp -34.34058398102034 OK ( 10.34 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-gpw-2-3 (44 of 257) done in 264.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/DFTB/regtest-scc (59 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092142638413137 OK ( 14.15 sec) G0W0_H2O_PBE_ev_sc.inp -17.052375554375772 OK ( 14.75 sec) G0W0_OH_PBE_ev_sc.inp -16.414924714804339 OK ( 15.64 sec) G0W0_H2O_PBE_ev_sc_RI_HFX.inp -13.112415607689435 OK ( 14.07 sec) G0W0_H2O_PBE_periodic.inp -17.143194694023840 OK ( 20.79 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 13.40 sec) G0W0_OH_PBE_ev_sc_svd.inp -16.414906390698423 OK ( 15.83 sec) G0W0_H2O_PBE_ev_sc_RI_HFX_svd.inp -13.112371113793492 OK ( 13.55 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-gw (51 of 257) done in 130.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/DFTB/regtest-scc-2 (60 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28412117 OK ( 0.88 sec) si8_broy_stm.inp -30.92831595105486 OK ( 7.00 sec) si8_broy_wc.inp 1902.3467246963 OK ( 4.99 sec) si8_broy_wc_crazy.inp 149.4749285604 OK ( 6.34 sec) si8_broy_wc_crazy_ene.inp 154.1072048901 OK ( 6.28 sec) si8_broy_dav_t300.inp -30.97124289404618 OK ( 8.00 sec) si8_broy_dav_t300_r.inp -31.06536104799979 OK ( 11.53 sec) si8_broy_dav_t5000_r.inp -31.15851464010667 OK ( 7.85 sec) si8_broy_dav_t300_lsd.inp -30.97300207092896 OK ( 14.84 sec) si8_broy_std_md.inp -31.06548770704143 OK ( 19.41 sec) si8_broy_dav_md.inp -31.07283550679307 OK ( 20.17 sec) si8_broy_davsparse_md.inp -31.06607603272805 OK ( 18.23 sec) si8_broy_ch.inp -30.95911274380951 OK ( 14.84 sec) mao_1.inp -34.30168601781999 OK ( 19.12 sec) mao_2.inp -34.30168601781999 OK ( 18.38 sec) mao_3.inp -34.30168601781999 OK ( 19.29 sec) mao_4.inp -16.76483187199742 OK ( 21.20 sec) mao_5.inp -17.15424637319678 OK ( 5.33 sec) local_energy.inp -34.30165995964961 OK ( 7.26 sec) local_stress.inp -31.06560242710616 OK ( 24.29 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-gpw-8 (43 of 257) done in 273.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636360937475 OK ( 54.43 sec) H2O_H2_pbe_mp2.inp -18.317851232519036 OK ( 52.81 sec) H2O_H2_pbe_rpa_restart.inp -18.361086664747951 OK ( 12.91 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805908733 OK ( 82.83 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711925 OK ( 15.11 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558191 OK ( 14.21 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244876 OK ( 26.51 sec) H2O_H2_pbe_grid.inp -18.324624974105404 OK ( 47.55 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387296 OK ( 12.42 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378215 OK ( 11.77 sec) H_H_given_embed.inp -0.490806789474798 OK ( 3.31 sec) H2O_H2_pbe_baerends_uks.inp -18.324676017164403 OK ( 92.26 sec) H2O_H2_pbe_FAB.inp -18.382658542703417 OK ( 72.09 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-embed (16 of 257) done in 512.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913258754 OK ( 21.92 sec) H2O_sccs_td_cd5_fg.inp -17.23638536454364 OK ( 26.26 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-sccs-1 (54 of 257) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-gpw-1 (63 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-gpw-3 (61 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-ot (62 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 2.88 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 2.95 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 3.02 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 4.28 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 4.53 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 2.99 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 3.20 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 3.14 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.26 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.52 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.52 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 1.40 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.35 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 1.32 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 1.38 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 1.34 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 3.12 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 3.13 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 3.19 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 3.15 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 3.25 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 3.27 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 4.72 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 3.00 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 3.04 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 3.04 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 3.08 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 3.02 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 3.27 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 3.24 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 3.30 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 3.39 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 3.50 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 3.42 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 3.19 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 6.90 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 6.91 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 7.67 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 8.07 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 5.59 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 12.72 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 5.04 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 5.02 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 2.05 sec) UO2-4x4x4-core-shell-debug.inp 0.0000024837 OK ( 2.41 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 2.00 sec) UO2-4x4x4-autofit.inp -948.240950199940926 OK ( 2.25 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.32 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.57 sec) UO2-2x2x2-coord-0.inp -77.461096471996356 OK ( 0.28 sec) UO2-2x2x2-coord-1.inp -77.461096471996356 OK ( 0.34 sec) UO2-2x2x2-coord-2.inp -77.461096471996385 OK ( 0.37 sec) UO2-2x2x2-coord-3.inp -77.461096471996242 OK ( 0.39 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482422874 OK ( 0.34 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-7-1 (49 of 257) done in 210.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-ps-implicit-2-1 (64 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535885578 OK ( 1.91 sec) H2O-6.inp -17.14603641576940 OK ( 0.88 sec) H2-geo-1.inp -0.58531808517378 OK ( 1.51 sec) H2-geo-2.inp -1.12365243716354 OK ( 4.77 sec) H2-geo-3.inp -1.12364549811055 OK ( 4.03 sec) H2-geo-4.inp -1.09108573590439 OK ( 11.09 sec) H2-geo-5.inp -1.15154865141103 OK ( 27.23 sec) Cu.inp -64.51883502592328 OK ( 1.78 sec) H2O-debug-1.inp -8.12084591824419 OK ( 5.01 sec) H2O-debug-2.inp -16.00183627256370 OK ( 2.35 sec) H2O-debug-3.inp -15.74262975087414 OK ( 1.74 sec) H2O-debug-4.inp -15.74262975087414 OK ( 1.88 sec) H2O-debug-5.inp -0.535129866059E+00 OK ( 9.89 sec) H2O-debug-6.inp -0.535125994114E+00 OK ( 20.47 sec) H2O-debug-7.inp -34.01122049553684 OK ( 17.42 sec) C2H4-meta.inp -14.34735860769278 OK ( 2.02 sec) test-pdb.inp -115.77996962493069 OK ( 5.39 sec) H2O+SC.inp - OK ( 3.35 sec) spin_restraint.inp -4.63868802467938 OK ( 5.13 sec) H2O-meta_g.inp -17.16168353864566 OK ( 8.23 sec) H2O-meta_hydro.inp -77.65379785725689 OK ( 8.29 sec) H2O-7.inp -17.14737299477586 OK ( 3.06 sec) H2O_wavelet_free.inp -16.59417144697735 OK ( 2.36 sec) H2O_wavelet_free2.inp -16.58217277102578 OK ( 2.28 sec) H2O_wavelet_XZ.inp -16.58705134777259 OK ( 1.90 sec) NO2-EFG-1.inp 0.2895206349772632E+00 OK ( 1.84 sec) H2O-8.inp -16.99998002341023 OK ( 1.61 sec) H2O-9.inp -17.16151288983608 OK ( 10.85 sec) H.inp -0.40345508311902 OK ( 1.80 sec) basis_none_1.inp -17.10569678703717 OK ( 21.70 sec) basis_none_2.inp -17.11076726662854 OK ( 17.51 sec) cell-1.inp -21.0495583581 OK ( 1.79 sec) cell-2.inp -21.0496558677 OK ( 1.51 sec) He3_multi_ddapc.inp -7.33496694505949 OK ( 3.06 sec) N.inp -9.66927782045851 OK ( 1.10 sec) N_notfixedMM.inp -9.66080047890003 OK ( 1.09 sec) h2o-otdiag.inp -17.09951347001541 OK ( 5.57 sec) h2o-diag.inp -16.10105776220370 OK ( 0.78 sec) h2o-diag-sub.inp -17.10796281400149 OK ( 1.70 sec) h2o-otdiag-lsd.inp -12.43939517292092 OK ( 6.33 sec) H2O-extpot.inp -17.140002715561561 OK ( 6.88 sec) H-extpot.inp 0.367583149161544 OK ( 2.33 sec) H2O-analytic_vee.inp -17.165089831978865 OK ( 9.45 sec) H2O-read_cube.inp -17.165069594465514 OK ( 5.34 sec) 2H2O_meta_welltemp.inp -34.16302155141452 OK ( 5.63 sec) ND3_meta_welltemp.inp -11.80921591725915 OK ( 2.86 sec) H2O-gapw.inp -17.13880431623734 OK ( 3.69 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-gpw-4 (42 of 257) done in 309.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-rtp-3 (65 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812326313 OK ( 2.53 sec) H2O_pao_exp.inp -17.202700832965434 OK ( 20.15 sec) H2O_pao_fock.inp -17.202700809205894 OK ( 45.81 sec) H2O_pao_rotinv.inp -17.202692125268573 OK ( 105.96 sec) H2O_pao_eq_prim.inp -17.202700829851949 OK ( 1.33 sec) H2O_pao_gth.inp -17.202684748185511 OK ( 43.40 sec) H2O_pao_exp_cluster.inp -17.202700830164321 OK ( 1.71 sec) H2O_pao_exp_cluster_sp.inp -17.202700031273121 OK ( 1.26 sec) H2O_pao_exp_sp.inp -17.202700439583893 OK ( 1.33 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 40.93 sec) H2O_pao_exp_hybrid.inp -17.202700830084275 OK ( 8.15 sec) H2O_pao_fock_hybrid.inp -17.202700806798752 OK ( 13.09 sec) H2O_pao_rotinv_hybrid.inp -17.202694082209689 OK ( 36.76 sec) H2O_pao_gth_hybrid.inp -17.202681595944735 OK ( 4.89 sec) H2O_ref2.inp -17.202822380853700 OK ( 2.77 sec) H2O_pao_rotinv_restart.inp -17.202811345533899 OK ( 2.64 sec) H2O_pao_check_grad.inp - OK ( 23.13 sec) H2O_pao_mixing.inp -17.204697953022389 OK ( 25.86 sec) H2O_pao_minimal.inp -17.140031230468164 OK ( 3.33 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-pao-2 (34 of 257) done in 402.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-dft-vdw-corr-3 (66 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-kp-3 cc1.inp -45.38964266770496 OK ( 63.43 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-kp-3 (56 of 257) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-opt (67 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24953726498480 OK ( 30.27 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94460291504248 OK ( 30.92 sec) h2o_pbe0_admm-none_mom_s2.inp -16.85700206144972 OK ( 39.95 sec) h2o_pbe0_admm-none_t1.inp -16.95601021348503 OK ( 53.54 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87732775152200 OK ( 43.68 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-mom-2 (50 of 257) done in 203.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-hfx-block (68 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 94.14 sec) Ar_2.inp -1055.79170847234809 OK ( 7.90 sec) Ar_3.inp -1055.30526447111038 OK ( 7.70 sec) Al_1_4.inp -8.27931596226328 OK ( 42.11 sec) H_sym.inp - OK ( 2.96 sec) cc1.inp -45.64761389790360 OK ( 58.93 sec) cc2.inp -46.03625569798414 OK ( 61.49 sec) C_bs.inp -11.26359819449280 OK ( 5.25 sec) C_band1.inp -45.08915810859661 OK ( 18.95 sec) C_band2.inp -45.08915810859661 OK ( 18.17 sec) C_band3.inp -45.08903830930048 OK ( 25.56 sec) ccn1.inp 12.8455 OK ( 20.94 sec) ccn2.inp 12.8456 OK ( 26.96 sec) ccn3.inp 3.7586 OK ( 9.22 sec) ccn4.inp 3.7586 OK ( 12.89 sec) cc2_lri.inp -55.63725192717497 OK ( 43.65 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-kp-2 (33 of 257) done in 471.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-ls-rtp (69 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083291517 OK ( 14.34 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083157077 OK ( 38.53 sec) H2O-ADMMP-OPTX.inp -16.85527517093383 OK ( 4.74 sec) H2O-ADMMS.inp -16.85334183947310 OK ( 6.41 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905327 OK ( 42.52 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257249 OK ( 56.35 sec) O2-triplett-ADMMS.inp -31.21968910759576 OK ( 11.85 sec) H2O-ADMMS-OPTX.inp -16.85655784132828 OK ( 5.69 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-admm-qps (53 of 257) done in 188.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QMMM/SE/regtest-force-mixing (70 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105673132 OK ( 56.59 sec) H2plus2_implicit_md.inp -0.480570779543834 OK ( 42.30 sec) Hplus_dbl_cstr_md.inp -0.240556884150053 OK ( 22.94 sec) H2O_dbl_cstr_otcg.inp -17.21985837788912 OK ( 25.21 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-ps-implicit-2-1 (64 of 257) done in 152.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-xc (71 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-rel h2o-1.inp -75.93975427735191 OK ( 10.24 sec) h2o-2.inp -75.93978939363573 OK ( 10.10 sec) h2o-3.inp -75.94409355417260 OK ( 36.01 sec) h2o-4.inp -75.95928403935879 OK ( 37.71 sec) h2o-5.inp -75.51398967174750 OK ( 35.30 sec) Hg_rel.inp -19596.66535601724900 OK ( 128.74 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-rel (52 of 257) done in 264.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-hfx-wfn-fitting (72 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543738 OK ( 0.76 sec) geo_opt_cg_2pnt.inp -35.282422123859682 OK ( 0.76 sec) geo_opt_cg_fit.inp -35.282422125840142 OK ( 1.63 sec) geo_opt_cg_gold.inp -35.282422125930708 OK ( 1.41 sec) geo_opt_lbfgs.inp -35.282422125160878 OK ( 0.46 sec) cell_opt_direct_bfgs.inp -35.644084205321604 OK ( 1.38 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340704 OK ( 1.58 sec) cell_opt_direct_cg_gold.inp -35.644084195146640 OK ( 4.27 sec) cell_opt_direct_lbfgs.inp -35.644084204254483 OK ( 0.80 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653557 OK ( 4.29 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084151345773 OK ( 2.59 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203937716 OK ( 6.37 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084203717632 OK ( 4.90 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084203654643 OK ( 2.04 sec) cs_geo_opt_bfgs.inp -34.165775691654950 OK ( 1.04 sec) cs_geo_opt_cg_2pnt.inp -34.165775860241929 OK ( 0.88 sec) cs_geo_opt_cg_fit.inp -34.165775838192239 OK ( 2.23 sec) cs_geo_opt_cg_gold.inp -34.165775835825720 OK ( 2.09 sec) cs_geo_opt_lbfgs.inp -34.165775670048284 OK ( 0.41 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233498 OK ( 1.61 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049034 OK ( 1.28 sec) cs_cell_opt_direct_cg_gold.inp -34.187395868578747 OK ( 3.88 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212142 OK ( 0.58 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767862 OK ( 3.20 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395836786678 OK ( 1.70 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859430424 OK ( 3.46 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395845080722 OK ( 2.06 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395786326405 OK ( 1.62 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266753 OK ( 0.99 sec) cell_sym_cubic.inp -129.122479135135876 OK ( 3.25 sec) cell_sym_hexagonal.inp -129.052065320816524 OK ( 3.65 sec) cell_sym_monoclinic.inp -129.286370323030326 OK ( 3.78 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702923540 OK ( 3.40 sec) cell_sym_none.inp -129.286370332914828 OK ( 3.65 sec) cell_sym_orthorhombic.inp -129.286369453590851 OK ( 3.24 sec) cell_sym_rhombohedral.inp -129.034371050829350 OK ( 2.70 sec) cell_sym_tetragonal_ab.inp -129.236924324824713 OK ( 3.11 sec) cell_sym_tetragonal_ac.inp -129.221950279007785 OK ( 3.20 sec) cell_sym_tetragonal_bc.inp -129.123186086817924 OK ( 3.12 sec) cell_sym_tetragonal.inp -129.236924324824713 OK ( 3.05 sec) cell_sym_triclinic.inp -129.286370332914828 OK ( 3.58 sec) cell_opt_constraint_none.inp -1210.562919201307068 OK ( 2.38 sec) cell_opt_constraint_xy.inp -1210.460826328303938 OK ( 2.94 sec) cell_opt_constraint_z.inp -1210.524637046745738 OK ( 2.39 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-opt (67 of 257) done in 144.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-tddfpt (73 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-gpw-1 Ar.inp -21.04944232945006 OK ( 1.22 sec) NO2_lsd.inp -41.80953286582599 OK ( 3.71 sec) Ar-2.inp -21.04944232945006 OK ( 1.35 sec) Ar-3.inp -21.04610871679237 OK ( 0.84 sec) H2O_tddfpt.inp - OK ( 7.72 sec) H2O-tddfpt-saop.inp -17.25120086999038 OK ( 16.22 sec) Ar-4.inp -21.02354170107187 OK ( 2.23 sec) Ar-5.inp -20.99356122928001 OK ( 0.99 sec) pyridine.inp -57.88808977114638 OK ( 2.67 sec) Ar-12.inp -20.98454527375585 OK ( 0.39 sec) Ar-6.inp -63.10192148105188 OK ( 0.79 sec) Ar-7.inp -63.10192148105186 OK ( 0.76 sec) Ar-8.inp -63.10192148105187 OK ( 0.79 sec) Ar-9.inp -63.29915444324063 OK ( 1.34 sec) Ar-10.inp -63.29916456439325 OK ( 1.15 sec) Ar-11.inp -63.29916456439324 OK ( 1.12 sec) Ar-13.inp -21.19887771998746 OK ( 2.69 sec) K2.inp -0.37652979291129 OK ( 2.27 sec) H2.inp -1.06345574964568 OK ( 0.58 sec) H2O-geoopt.inp -17.15265558923488 OK ( 3.21 sec) H2O-fixed.inp -17.15247383311388 OK ( 2.80 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.94 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.88 sec) H2-inpp.inp - OK ( 0.73 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.89 sec) core_pp_1.inp -17.06757316657721 OK ( 0.47 sec) core_pp_2.inp -16.52445511125475 OK ( 0.75 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.22 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.89 sec) Ar-fine-1.inp -21.10344502369165 OK ( 0.62 sec) H2O-none.inp -17.64549062021286 OK ( 0.59 sec) H2O-noheader.inp -17.64549062021286 OK ( 0.55 sec) h4.t1.inp -2.09271001057167 OK ( 0.70 sec) h4.t2.inp -1.16908577342979 OK ( 0.88 sec) h4.t3.inp -2.02728809228231 OK ( 0.88 sec) h4.t4.inp 2.20545334176724 OK ( 0.89 sec) h4.t5.inp -2.09271001057167 OK ( 0.76 sec) h2.t1.inp -1.13667556231480 OK ( 8.89 sec) h2.t2.inp -1.13667556231480 OK ( 8.39 sec) Li2-0-SCF-PBE.inp -3.49794779473778 OK ( 35.98 sec) Li2-1-nSCF-EV.inp -3.56444711606907 OK ( 1.29 sec) Li2-2-nSCF-EV93.inp -3.88603502173859 OK ( 1.35 sec) Li2-3-nSCF-EV93.inp 0.054495957291 OK ( 1.29 sec) Li2-4-nSCF-EV93.inp -0.128988862489 OK ( 1.31 sec) Ne_debug.inp -34.33457110273913 OK ( 5.03 sec) ghost_md.inp 0.00000000000000 OK ( 3.84 sec) hf.inp -19.51410572337879 OK ( 0.57 sec) He_PBE.inp -1.14398524502663 OK ( 1.91 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-gpw-1 (63 of 257) done in 176.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-tddfpt-stda (74 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104414310 OK ( 21.82 sec) H2-block-02.inp -5.92585104414309 OK ( 22.10 sec) H2-block-03.inp -5.92585104414310 OK ( 22.71 sec) H2-block-04.inp -5.92585104414310 OK ( 22.41 sec) H2-block-05.inp -6.05772455347396 OK ( 5.07 sec) H2-block-06.inp -5.79943194406133 OK ( 41.45 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-hfx-block (68 of 257) done in 142.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-libxc (75 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.03330689863476 OK ( 9.47 sec) argon06.inp -85.15930663357966 OK ( 4.92 sec) argon07.inp -84.99398235205163 OK ( 12.54 sec) argon08.inp -85.02799062154813 OK ( 12.81 sec) argon09.inp -85.03363749232176 OK ( 7.44 sec) argon10.inp -85.03362446785525 OK ( 6.97 sec) argon11.inp -84.67837136853487 OK ( 13.34 sec) argon12.inp -84.67843111943689 OK ( 17.18 sec) argon13.inp -84.82011187233314 OK ( 8.98 sec) argon14.inp -84.69943317947254 OK ( 4.45 sec) argon-beef.inp -42.46387625350550 OK ( 18.67 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.74 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 3.53 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 10.56 sec) dftd3bj_t4.inp -84.2983390350 OK ( 7.17 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-dft-vdw-corr-3 (66 of 257) done in 152.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-ps-implicit-2-2 (76 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74956799 OK ( 39.93 sec) hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 39.88 sec) hbn3_1h2o_dipcor_ff.inp 13.98723226 OK ( 40.85 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.32531993 OK ( 42.23 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 36.88 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-slab (57 of 257) done in 205.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QMMM/QS/regtest-1 (77 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732554 OK ( 0.62 sec) ch2o-2.inp -5.75087368892706 OK ( 0.26 sec) ch2o-3.inp -5.75463060809440 OK ( 0.85 sec) H+.inp 0.23499952945092 OK ( 1.02 sec) ch2o-4.inp -5.75087369849485 OK ( 0.80 sec) ch2o-5.inp -5.75463063389094 OK ( 2.67 sec) ch2o.inp -5.75087391751537 OK ( 0.24 sec) ch2o-r.inp -5.75087391754637 OK ( 0.19 sec) ch2o-p.inp -5.75087391754637 OK ( 0.29 sec) co.inp -5.04980895105760 OK ( 0.19 sec) h2o-1.inp -130.55701160134808 OK ( 3.65 sec) h2o-2.inp -130.54671457543003 OK ( 2.87 sec) h2o-3.inp -130.53135445145838 OK ( 3.47 sec) h2o-4.inp -130.55701202522701 OK ( 3.45 sec) h2o.inp -130.41378131485649 OK ( 1.47 sec) h2o_hb_corr.inp -12.22019537999129 OK ( 3.89 sec) ch2o-ot1.inp -5.75817760657269 OK ( 0.46 sec) ch2o-ot2.inp -5.60300975790435 OK ( 0.37 sec) ch2o-ot3.inp -5.74238713882780 OK ( 0.45 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.46 sec) ch2o-ot6.inp -5.72519022607778 OK ( 0.35 sec) h2o-5.inp -130.55701160134808 OK ( 4.10 sec) test-lsd.inp -5.75878702495207 OK ( 1.89 sec) fa_atprop.inp -5.75463073188987 OK ( 0.65 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.21 sec) h2o_atprop.inp -130.55609411129302 OK ( 10.88 sec) h2o_md.inp -130.43511524968505 OK ( 6.66 sec) h2o_emd.inp -4.06522754234820 OK ( 5.55 sec) h2o_rtp.inp -4.06552855730937 OK ( 2.01 sec) c2h2_emd_mix.inp -3.91584441338064 OK ( 7.03 sec) h2o_hb_corr_1.inp -12.22019537999129 OK ( 3.73 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 3.50 sec) h2o_disp1.inp -130.41378131485649 OK ( 2.01 sec) h2o_disp2.inp -130.75835613183924 OK ( 1.99 sec) h2o_disp3.inp -130.76542984866683 OK ( 8.79 sec) h2o-6.inp -131.25337252595787 OK ( 8.36 sec) h2o-7.inp -131.26536755467666 OK ( 11.98 sec) h2o-atprop1.inp -130.77763634728421 OK ( 11.83 sec) h2o-atprop2.inp -131.68099550861822 OK ( 13.84 sec) h2o-atprop3.inp -131.33465894123020 OK ( 7.88 sec) c_kp1.inp -13.76936383448731 OK ( 19.10 sec) c_kp2.inp -13.76786043591555 OK ( 13.47 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/DFTB/regtest-scc (59 of 257) done in 209.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-gpw-6-2 (78 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-gpw-3 H+.inp 0.01842623370778 OK ( 0.97 sec) H+.TI.inp 0.01842623370778 OK ( 0.92 sec) He2H-.inp -0.64219584186817 OK ( 0.83 sec) H+-bloechl.inp 0.01842328533378 OK ( 0.70 sec) He2H-bloechl-md.inp -0.53855807719443 OK ( 1.54 sec) He2H-bloechl.inp -0.33998448719889 OK ( 0.78 sec) H2O-bloechl.inp -17.15579833538239 OK ( 4.80 sec) H2O-bloechl-Spl.inp -17.15578542659976 OK ( 4.71 sec) H2O-bloechl-restraint.inp -17.14839328274799 OK ( 5.51 sec) CN.inp 0.751382 OK ( 1.02 sec) rsgrid-dist-1.inp -1.71460240870923 OK ( 4.32 sec) 2H2O_bsse.inp -0.000221 OK ( 2.65 sec) 2H2O_bsse_r.inp -0.000221 OK ( 1.86 sec) 3H2O_bsse.inp -1.271091 OK ( 5.29 sec) 3H2O_bsse_multi_LIST.inp -1.271091 OK ( 5.48 sec) OH-H2O-bsse.inp -0.112213 OK ( 12.55 sec) H2O-langevin-1.inp -17.14549194477158 OK ( 1.94 sec) H2O-langevin-2.inp -17.14566019283182 OK ( 1.33 sec) H2O-ref-1.inp -17.14023455321825 OK ( 2.64 sec) H2O-ref-2.inp -17.14023455852142 OK ( 1.42 sec) H2O-ata.inp -17.14619630038652 OK ( 1.77 sec) CN-lowdin.inp 1.000000 OK ( 0.93 sec) H-ROKS.inp -0.47437344090953 OK ( 1.25 sec) N-ROKS.inp -9.72861898224371 OK ( 1.45 sec) O2-ROKS.inp -31.86289250210089 OK ( 5.30 sec) H+solv1.inp -0.10460403923646 OK ( 3.84 sec) H2O-solv.inp -14.76967241572266 OK ( 3.96 sec) H2O-solv2.inp -14.76967241572266 OK ( 3.92 sec) H2O-xc_none.inp -13.34544335665428 OK ( 3.10 sec) dynamics.inp -15.53408184179724 OK ( 1.03 sec) CH3OH.inp - OK ( 1.03 sec) rsgrid-dist-2.inp -17.15330028497961 OK ( 3.49 sec) rsgrid-dist-3.inp -16.47649111001175 OK ( 4.37 sec) dynamics-2.inp -17.19699427513456 OK ( 4.31 sec) ghost_overlap.inp -17.10554013166119 OK ( 2.73 sec) ghost_overlap_vdw.inp -17.10561530236849 OK ( 2.55 sec) NO2-mulliken.inp 1.000000 OK ( 4.31 sec) NO2-lowdin.inp 1.000000 OK ( 4.55 sec) O2-UKS-GPW-relax_multip.inp -31.86509210046758 OK ( 1.86 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069235403 OK ( 9.39 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209571112 OK ( 35.95 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-gpw-3 (61 of 257) done in 198.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-12 (79 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954555 OK ( 1.72 sec) base2.inp -4.08611630192434 OK ( 13.72 sec) base3.inp -4.08519715577319 OK ( 26.89 sec) str1.inp -4.08612900850098 OK ( 12.80 sec) str2.inp -32.67544573650540 OK ( 77.63 sec) str3.inp -4.08521550626912 OK ( 86.26 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/DFTB/regtest-scc-2 (60 of 257) done in 225.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-lvlshift (80 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718460 OK ( 9.57 sec) wfn_mix_1.inp -16.04727679179457 OK ( 4.48 sec) wfn_mix_2.inp -17.19408422718462 OK ( 18.05 sec) wfn_mix_loc-0.inp -17.18852591875699 OK ( 14.46 sec) wfn_mix_loc-1.inp -16.86459883779064 OK ( 5.71 sec) wfn_mix_loc_mark-0.inp -17.18852591875699 OK ( 15.07 sec) wfn_mix_loc_mark-1.inp -16.75084004876546 OK ( 4.43 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 13.05 sec) H2O-delta-01.inp -16.81088193411192 OK ( 28.16 sec) H2O-delta-02.inp -17.17819891050784 OK ( 13.77 sec) H2O-delta-03.inp -16.81088185881393 OK ( 27.23 sec) H2O-delta-04.inp -17.17819854564469 OK ( 12.76 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 12.57 sec) H2O_added_mos_emd.inp -17.16616425765393 OK ( 7.40 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-rtp-3 (65 of 257) done in 200.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-ot C2H4-init.inp -12.67942274233262 OK ( 0.80 sec) C2H4.inp -13.40449179372098 OK ( 4.06 sec) He2_ddapc_constraint.inp -5.12409717641048 OK ( 5.58 sec) He2_ddapc_constraint-2.inp -45.93921177938417 OK ( 5.37 sec) He2_ddapc_constraint-3.inp -6.83736408143862 OK ( 6.69 sec) He2_none.inp -5.14307655580282 OK ( 2.69 sec) He2_none_full_all.inp -5.14633419449013 OK ( 6.32 sec) He2_none_full_single.inp -5.14635296460527 OK ( 5.89 sec) He2_none_full_inverse.inp -5.14635321441273 OK ( 5.82 sec) He2_lumos.inp - OK ( 17.20 sec) H2O-geo-ot-evals.inp -16.79779859561404 OK ( 2.25 sec) H2O-geo-ot-mols.inp -33.56384349082009 OK ( 3.70 sec) H2O-geo-ot-pdos.inp -17.11010057083331 OK ( 7.74 sec) H2O-geo-pdos.inp -17.11090886162137 OK ( 6.45 sec) H2O-geo-pdos_comp.inp -17.11090886166301 OK ( 11.14 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083332 OK ( 13.00 sec) H2O-geo-pdos_comp_list.inp -17.11090886166301 OK ( 10.79 sec) H2O-geo-ot-lumo-all.inp -17.08951226957500 OK ( 7.06 sec) sic_ddapc_rt.inp -13.49756230177033 OK ( 2.75 sec) He2_ddapc_constraint-4.inp -5.11306984458337 OK ( 6.57 sec) H2-BECKE-MD.inp -1.22343353229853 OK ( 25.91 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115981 OK ( 14.17 sec) sic_energy.inp -16.68885651350374 OK ( 1.22 sec) C2H4-elf.inp -13.40989428665441 OK ( 2.60 sec) He_a_xyz.inp -2.79892971636464 OK ( 0.47 sec) He_a_xz.inp -2.79892418663783 OK ( 0.47 sec) He_a_yz.inp -2.79892418663782 OK ( 0.49 sec) He_a_xy.inp -2.79892418663783 OK ( 0.50 sec) He_a_x.inp -2.79892988624904 OK ( 0.52 sec) He_a_y.inp -2.79892988624903 OK ( 0.55 sec) He_a_z.inp -2.79892988624904 OK ( 0.51 sec) H2O-geo-dos-1.inp -17.11090886164507 OK ( 6.41 sec) H2O-geo-dos-2.inp -17.11090886164507 OK ( 6.24 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-ot (62 of 257) done in 221.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-ps-implicit-1-3 (82 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-plus_u (81 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 2.17 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 1.96 sec) NO_tddfpt-s-1.inp 0.348523E+00 OK ( 10.43 sec) NO_tddfpt-t-1.inp 0.362442E+00 OK ( 10.31 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 2.21 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 2.49 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 10.42 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 2.11 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 2.53 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 5.91 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 10.23 sec) H2O_tddfpt_NTO.inp 0.551598E+00 OK ( 4.65 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-tddfpt (73 of 257) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-admm-4 (83 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055446 OK ( 7.82 sec) H2O-ls-emd-ewindow.inp 0.05293807927657 OK ( 5.63 sec) H2O-ls-emd-ngs.inp -17.02550719537104 OK ( 3.09 sec) H2O-ls-rtp-bch.inp -17.08907706661390 OK ( 3.61 sec) H2O-ls-rtp.inp -17.08907732640687 OK ( 5.76 sec) H2O-ls-rtp-scf-restart.inp -17.08907732640687 OK ( 1.67 sec) H2O-ls-emd-scf-restart.inp -17.08906866055446 OK ( 2.34 sec) H2O-ls-emd-mcweeny.inp -17.08906866055446 OK ( 7.57 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336016 OK ( 2.43 sec) emd-KG.inp -18.11820168793887 OK ( 4.65 sec) H2plus-ls-rtp.inp -0.52809706445746 OK ( 3.88 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 3.90 sec) H2O-ls-emd-mixing.inp -17.08894042535949 OK ( 14.29 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556817139 OK ( 89.56 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-ls-rtp (69 of 257) done in 170.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-kp-1 c_1.inp -45.10384660417797 OK ( 17.46 sec) c_2.inp -45.68042106170800 OK ( 30.59 sec) c_3.inp -45.66762356228016 OK ( 20.82 sec) c_4.inp -45.66762356228016 OK ( 20.29 sec) c_5.inp -46.02680478900361 OK ( 12.37 sec) c_6.inp -45.65758013574604 OK ( 12.58 sec) c_gapw.inp -302.06260708401436 OK ( 30.13 sec) c_gapwxc.inp -45.66746891705033 OK ( 25.62 sec) cn_1.inp -49.27303752714764 OK ( 30.40 sec) c_dos.inp -45.65699752126758 OK ( 87.37 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-kp-1 (55 of 257) done in 297.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-gw-ic-model (85 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/ATOM/regtest-1 (84 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.664207876421E+03 OK ( 129.34 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 28.75 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QMMM/SE/regtest-force-mixing (70 of 257) done in 161.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-almo-md (86 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541228355 OK ( 30.97 sec) C-HF-q4-semi.inp 7.4532330291 OK ( 16.64 sec) C-rsPBE-q4-semi.inp 7.3738759355 OK ( 17.83 sec) C-rsPBE-q4-num.inp 7.3738759633 OK ( 9.56 sec) C-rsPBE-q4-num-herm.inp 7.3738759741 OK ( 6.40 sec) H-B3LYP-q1.inp 2.5428629289 OK ( 26.79 sec) O-B97-q6.inp 30.4819187969 OK ( 25.76 sec) O-PBE0-q6.inp 2055.4451144723 OK ( 55.74 sec) O_KG.inp 0.9385716534E-01 OK ( 0.13 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.13 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.47 sec) C_nlcc_3.inp 21.5243419305 OK ( 8.30 sec) C_nlcc_4.inp 1463.8978909825 OK ( 49.52 sec) upf1.inp -5.352864657647 OK ( 1.11 sec) upf2.inp -5.363886120382 OK ( 0.76 sec) ecp1.inp -5.362932801635 OK ( 0.12 sec) ecp2.inp -5.362932801635 OK ( 0.13 sec) ecp3.inp -14.882766372377 OK ( 0.13 sec) C_basis1.inp -37.747721651890 OK ( 0.67 sec) C_basis2.inp -37.728835366125 OK ( 0.13 sec) C_basis3.inp -13.923782735900 OK ( 0.65 sec) C_grb.inp -5.360945665362 OK ( 0.91 sec) Li_NLCC.inp 0.5527955347 OK ( 2.50 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/ATOM/regtest-pseudo (58 of 257) done in 275.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-pao-1 (87 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964072625 OK ( 19.14 sec) CH3-PBE0.inp -7.36936246289275 OK ( 13.51 sec) CH3-PBE0_TC.inp -7.35880126708415 OK ( 31.54 sec) CH4-HSE06.inp -8.07752172778407 OK ( 12.16 sec) CH4-PBE0.inp -8.07859057522399 OK ( 9.43 sec) CH4-PBE0_TC.inp -8.06493647353925 OK ( 19.12 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-hfx-wfn-fitting (72 of 257) done in 111.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-ri-mp2 (88 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.06 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.07 sec) 1He_PBE0.inp -2.894541926125 OK ( 0.06 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.06 sec) 3He_PBE.inp -1.898978064584 OK ( 0.05 sec) 3He_PBEsol.inp -1.865368393941 OK ( 0.05 sec) 3He_PBE0.inp -1.898189558770 OK ( 0.06 sec) 3He_PBEsol0.inp -1.874085008704 OK ( 0.06 sec) 1Ne_PBE.inp -128.831202892088 OK ( 0.06 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.06 sec) 1Ne_PBE0.inp -128.836041444427 OK ( 0.07 sec) 1Ne_PBEsol0.inp -128.596981446280 OK ( 0.07 sec) 1H2_PBE.inp -1.15888443194966 OK ( 21.62 sec) 3H2_PBE.inp -0.79527067237464 OK ( 36.84 sec) 1H2_PBEsol.inp -1.14060061541862 OK ( 22.04 sec) 3H2_PBEsol.inp -0.77570074529717 OK ( 38.09 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-xc (71 of 257) done in 133.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-almo-2 (89 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349917E+00 OK ( 10.02 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212156E+00 OK ( 24.33 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452E+00 OK ( 5.95 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483E+00 OK ( 0.45 sec) CH2O_stda-xtb-s.inp 0.256889E-01 OK ( 0.54 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658E+00 OK ( 4.63 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329E+00 OK ( 10.34 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565E+00 OK ( 4.61 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391E+00 OK ( 5.87 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489E+00 OK ( 6.14 sec) H2O_tddfpt_stda-s-1.inp 0.173064E+00 OK ( 1.58 sec) NO_tddfpt_stda-s-1.inp 0.375613E+00 OK ( 7.33 sec) water_xTB.inp 0.185374E+00 OK ( 14.33 sec) water_xTBi_NTO.inp 0.185374E+00 OK ( 15.64 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-tddfpt-stda (74 of 257) done in 125.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-nonortho (90 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 24.68 sec) IC_wavefunction_update.inp -2.50 OK ( 31.81 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-gw-ic-model (85 of 257) done in 60.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886947 OK ( 47.82 sec) H2O_mixed_periodic_planar.inp -17.23057683721552 OK ( 51.74 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192665 OK ( 28.94 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-ps-implicit-2-2 (76 of 257) done in 132.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QMMM/SE/regtest (92 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-gapw-4 (91 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249489 OK ( 23.81 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698964 OK ( 23.97 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272540 OK ( 24.07 sec) si8_noort_broy_wc_direct_ene.inp 555.1772188168 OK ( 24.65 sec) si8_lsd_broy_stm.inp -30.92831595105485 OK ( 11.25 sec) si8_lsd_broy_wc_ene.inp 1440.4657845719 OK ( 9.04 sec) si8_lsd_broy_wc.inp 2032.3804964020 OK ( 9.18 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-gpw-6-2 (78 of 257) done in 133.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-7-2 (93 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109222237 OK ( 14.51 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 15.11 sec) c2h2-gpw-off.inp -12.47387109222237 OK ( 14.72 sec) c2h2-gpw-off.inp 0.261219 OK ( 14.57 sec) c2h2-gpw-reduce.inp -12.47387109222237 OK ( 14.65 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 14.54 sec) c2h2-gpw-restore.inp -12.47387109222237 OK ( 14.15 sec) c2h2-gpw-restore.inp 0.261219 OK ( 14.47 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-lvlshift (80 of 257) done in 125.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 1.71 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 1.71 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.30 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.27 sec) water_massive.inp -0.643671130135E+01 OK ( 1.26 sec) water_3_dist_startC.inp -0.145189973904E-03 OK ( 1.91 sec) acn-3.inp - OK ( 1.34 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.37 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.34 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.36 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.32 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 1.32 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.58 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 0.99 sec) test_pair.inp -0.138093943980071 OK ( 0.14 sec) test_ub1.inp 3.217393655177664 OK ( 0.06 sec) test_ub2.inp 2.580760859555949 OK ( 0.06 sec) mfi.inp 0.433855168086E+00 OK ( 2.13 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 1.77 sec) water_3_dist_inter2.inp -0.150416431077E-03 OK ( 1.92 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 1.84 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.34 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.35 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.67 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.66 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 1.73 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 1.68 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 1.32 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 1.37 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 1.42 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 1.35 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 1.34 sec) water_3_dist_2_restr.inp 0.705966204146E-03 OK ( 1.81 sec) interface.inp -0.582242994901E+00 OK ( 0.24 sec) interface-2.inp - OK ( 0.21 sec) mfi_geo.inp 0.1229559807 OK ( 1.44 sec) mfi_geo2.inp 0.0119785072 OK ( 2.46 sec) mfi_geo3.inp 0.0000039863 OK ( 2.73 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 1.22 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 1.18 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 1.17 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 1.19 sec) argon_opt_cell.inp -0.1961397996 OK ( 24.51 sec) argon_opt_cell_ks.inp -0.1951724873 OK ( 18.18 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 1.99 sec) Si_tersoff.inp -4.9278652447 OK ( 3.13 sec) nptf_ortho.inp -0.168009364820E+01 OK ( 0.89 sec) nptf_ortho_screen.inp -0.168087079778E+01 OK ( 0.91 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.37 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.36 sec) ch4legendre.inp 0.000337730329915 OK ( 0.04 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.37 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-12 (79 of 257) done in 141.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-hfx-periodic (95 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205270837 OK ( 0.70 sec) H2O-qmmm-gauss-1.inp -16.70851092183909 OK ( 10.92 sec) H2O-qmmm-gauss-2.inp -16.86188849951899 OK ( 1.61 sec) H2O-qmmm-gauss-3.inp -16.83342020737359 OK ( 1.89 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 3.49 sec) H2O-qmmm-gauss-5.inp -16.86188849951899 OK ( 1.72 sec) H2O-qmmm-gauss-6.inp -16.78375982392697 OK ( 1.63 sec) H2O-qmmm-gauss-7.inp -16.89896479547879 OK ( 1.56 sec) H2O-qmmm-gauss-8.inp -16.87501328402681 OK ( 1.52 sec) H2O-qmmm-gauss-9.inp -16.69361998788066 OK ( 1.28 sec) H2O-qmmm-gauss-10.inp -16.76034008277381 OK ( 1.17 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 1.97 sec) H2O-qmmm-gauss-12.inp -16.85836829399452 OK ( 1.59 sec) H2O-qmmm-gauss-13.inp -16.67363982385438 OK ( 3.53 sec) H2O-qmmm-none-1.inp -16.8984814277 OK ( 2.61 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 7.43 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 1.63 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 3.12 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 3.48 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 5.17 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 5.11 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414134168 OK ( 30.32 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620359777 OK ( 42.32 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QMMM/QS/regtest-1 (77 of 257) done in 156.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-nmr-uks-1 (94 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-hybrid-4 (96 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581178 OK ( 6.70 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251469095 OK ( 8.29 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833454131 OK ( 7.72 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251473407 OK ( 17.83 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581176 OK ( 5.21 sec) H2O-hybrid-tpssh_libxc.inp -76.40464600997518 OK ( 5.85 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833454520 OK ( 15.81 sec) H2O-tpssx_libxc.inp -33.88300963207324 OK ( 4.52 sec) diamond_br89_libxc_uks.inp -11.06581614935770 OK ( 60.48 sec) diamond_br89_libxc.inp -11.06581614935770 OK ( 30.03 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-libxc (75 of 257) done in 172.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012413 OK ( 26.73 sec) Ar_mixed_planar.inp -21.07446762463987 OK ( 22.41 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739783 OK ( 4.27 sec) Ar_spatial_dep_dielec.inp -33.08869360710987 OK ( 19.24 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132566 OK ( 49.79 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-ps-implicit-1-3 (82 of 257) done in 127.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-gapw (97 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525916 OK ( 8.45 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448824590 OK ( 6.03 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205540836 OK ( 6.36 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448824590 OK ( 6.28 sec) MD-1.inp -8.09070010079876 OK ( 24.51 sec) MD-2_OT.inp -8.08815690665702 OK ( 23.70 sec) MD-2_no_OT.inp -8.08817594704164 OK ( 24.28 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-admm-4 (83 of 257) done in 107.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-nmr-6 (98 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-ot-1 (99 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388133890 OK ( 3.70 sec) H2O-rks-otcg.inp 0.00810424611309 OK ( 5.12 sec) H2O-uks-diag.inp 0.00708260994891 OK ( 4.13 sec) H2O-uks-otcg.inp 0.00708256763140 OK ( 7.76 sec) H2O-rks-diag-mulliken.inp 0.04016461184287 OK ( 3.84 sec) H2O-rks-otcg-mulliken.inp 0.04016161502325 OK ( 5.76 sec) H2O-uks-diag-mulliken.inp 0.04340477284229 OK ( 4.41 sec) H2O-uks-otcg-mulliken.inp 0.04340807278510 OK ( 6.40 sec) H2O-rks-diag-lowdin.inp 0.03063888608549 OK ( 1.78 sec) H2O-rks-otcg-lowdin.inp 0.03063889566710 OK ( 0.62 sec) H2O-uks-diag-lowdin.inp 0.03279091877786 OK ( 2.55 sec) H2O-uks-otcg-lowdin.inp 0.03279099850570 OK ( 3.25 sec) H2O-rks-u_ramping.inp 0.04016157929183 OK ( 12.32 sec) H2O-uks-u_ramping.inp 0.04016672580088 OK ( 20.50 sec) H2O-rks-u_ramping_reset.inp 0.04016030391307 OK ( 15.97 sec) H2O-uks-u_ramping_reset.inp 0.04016518528727 OK ( 26.83 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-plus_u (81 of 257) done in 140.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QMMM/QS/regtest-cdft (100 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/ATOM/regtest-1 Ac.inp -24338.791030113895 OK ( 0.15 sec) Ag.inp -5315.691187428884 OK ( 0.60 sec) Al.inp -242.815232497785 OK ( 0.39 sec) Am.inp -30427.792798441827 OK ( 0.74 sec) Ar.inp -526.694446799818 OK ( 0.34 sec) As.inp -2260.822276847671 OK ( 0.51 sec) At.inp -21838.167125322674 OK ( 0.11 sec) Au.inp -19017.203789898027 OK ( 0.24 sec) Ba.inp -8135.267022793105 OK ( 0.18 sec) Be.inp -12.028666750855 OK ( 0.10 sec) Bi.inp -21538.492056252442 OK ( 0.84 sec) B.inp -24.642996122822 OK ( 0.40 sec) Bk.inp -29092.102935137067 OK ( 0.40 sec) Br.inp -2573.230344502089 OK ( 0.13 sec) Ca.inp -36.624348718726 OK ( 0.14 sec) Cd.inp -4755.162250522529 OK ( 0.07 sec) Ce.inp -7580.953295739569 OK ( 0.36 sec) Cf.inp -32945.088998310363 OK ( 0.20 sec) C.inp -37.800453482379 OK ( 0.34 sec) Cl.inp -12.014421996940 OK ( 0.15 sec) Cm.inp -32145.587504854906 OK ( 0.18 sec) Co.inp -1380.064008932944 OK ( 0.31 sec) Cr.inp -1048.280115347608 OK ( 0.33 sec) Cs.inp -7783.852858866942 OK ( 0.51 sec) Cu.inp -1660.947580362262 OK ( 0.56 sec) Dy.inp -12424.359254432271 OK ( 0.43 sec) Er.inp -13365.376348109530 OK ( 0.39 sec) Es.inp -28975.418149043035 OK ( 0.07 sec) Eu.inp -11038.900942216113 OK ( 0.42 sec) Fe.inp -1269.185907354047 OK ( 0.09 sec) F.inp -24.155930244393 OK ( 0.12 sec) Fm.inp -31274.345815344699 OK ( 0.36 sec) Fr.inp -24256.533496930260 OK ( 0.39 sec) Ga.inp -141.305136524845 OK ( 0.17 sec) Gd.inp -10382.687670791549 OK ( 0.35 sec) Ge.inp -2076.605271023543 OK ( 0.81 sec) He.inp -2.855160426154 OK ( 0.07 sec) Hf.inp -14315.157855084739 OK ( 0.29 sec) Hg.inp -18489.969415112209 OK ( 0.77 sec) H.inp -0.457648648451 OK ( 0.07 sec) Ho.inp -12061.463640656368 OK ( 0.38 sec) I.inp -6277.337937891362 OK ( 0.06 sec) In.inp -5742.002592064526 OK ( 0.49 sec) Ir.inp -16809.392853649326 OK ( 0.62 sec) K.inp -599.894767798057 OK ( 0.09 sec) Kr.inp -1202.238539503369 OK ( 0.14 sec) La.inp -8907.178393447948 OK ( 0.16 sec) Li.inp -7.448964316275 OK ( 0.07 sec) Lr.inp -33560.761446558703 OK ( 0.22 sec) Lu.inp -13847.754838319977 OK ( 0.17 sec) Md.inp -32034.920390459156 OK ( 0.23 sec) Mg.inp -199.838235999810 OK ( 0.07 sec) Mn.inp -1148.426745992359 OK ( 0.30 sec) Mo.inp -7.280764062212 OK ( 0.14 sec) Na.inp -162.164361900051 OK ( 0.81 sec) Nb.inp -3788.706944734592 OK ( 0.29 sec) Nd.inp -9285.360557295480 OK ( 0.80 sec) Ne.inp -128.741292431383 OK ( 0.63 sec) Ni.inp -1507.584369129009 OK ( 0.60 sec) N.inp -54.324392743876 OK ( 0.14 sec) No.inp -32781.062987846919 OK ( 0.17 sec) Np.inp -26324.227023421816 OK ( 0.15 sec) O.inp -74.916452218172 OK ( 0.15 sec) Os.inp -16293.593739778889 OK ( 0.27 sec) Pa.inp -25009.637645804214 OK ( 0.29 sec) Pb.inp -19523.620036653596 OK ( 0.56 sec) Pd.inp -4937.941493761921 OK ( 0.58 sec) P.inp -341.025422074613 OK ( 1.01 sec) Pm.inp -9651.249736044889 OK ( 0.37 sec) Po.inp -20670.502303047491 OK ( 0.34 sec) Pr.inp -8895.969300207918 OK ( 0.31 sec) Pt.inp -16995.855824396447 OK ( 0.31 sec) Pu.inp -27028.459891878883 OK ( 0.69 sec) Ra.inp -14723.104398983747 OK ( 0.17 sec) Rb.inp -2936.319637163683 OK ( 0.58 sec) Re.inp -15779.783125021437 OK ( 0.17 sec) Rh.inp -4682.991529519680 OK ( 0.10 sec) Rn.inp -21819.776384259432 OK ( 0.90 sec) Ru.inp -4438.882360361500 OK ( 0.32 sec) Sb.inp -6310.230407621422 OK ( 0.27 sec) Sc.inp -758.665287388329 OK ( 0.25 sec) Se.inp -2401.120959563852 OK ( 0.45 sec) Si.inp -289.360567005379 OK ( 0.31 sec) S.inp -398.093297681921 OK ( 0.32 sec) Sm.inp -10038.122558654824 OK ( 0.56 sec) Sn.inp -6019.814831869655 OK ( 0.31 sec) Sr.inp -3129.388218546494 OK ( 0.26 sec) Ta.inp -14795.474901677400 OK ( 0.37 sec) Tb.inp -11229.649115708396 OK ( 0.23 sec) Tc.inp -4206.714144398884 OK ( 0.18 sec) Te.inp -6614.277191170420 OK ( 0.49 sec) Th.inp -24362.665311390010 OK ( 0.55 sec) Ti.inp -849.069869775764 OK ( 0.39 sec) Tl.inp -18964.980392422698 OK ( 0.20 sec) Tm.inp -12943.673231341221 OK ( 0.58 sec) U.inp -25598.130377186113 OK ( 1.10 sec) V.inp -941.660675122608 OK ( 0.13 sec) W.inp -15283.018032218451 OK ( 0.35 sec) Xe.inp -5307.534782330818 OK ( 0.31 sec) Yb.inp -13395.794054369182 OK ( 0.22 sec) Y.inp -3333.557345854188 OK ( 0.18 sec) Zn.inp -1699.535304184786 OK ( 0.14 sec) Zr.inp -3536.662607697579 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/ATOM/regtest-1 (84 of 257) done in 117.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/SE/regtest-2-2 (101 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557669712715 OK ( 16.90 sec) RI_MP2_H2O_MME.inp -17.054236987683783 OK ( 4.15 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399834592 OK ( 17.44 sec) RI_MP2_CH3.inp -7.284101370683138 OK ( 8.14 sec) opt_basis_O_ext_init.inp -0.09704622687864 OK ( 12.81 sec) opt_basis_O_auto_gen.inp -0.09700204916230 OK ( 13.71 sec) opt_basis_O_num_func.inp -0.09706603366579 OK ( 12.61 sec) RI_MP2_CH3_auto.inp -7.284024028956110 OK ( 8.28 sec) RI_MP2_H2O_svd.inp -17.049450983959122 OK ( 6.25 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-ri-mp2 (88 of 257) done in 111.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-gapw-1 (102 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845206653663 OK ( 25.71 sec) almo-md-full-x-then-scf.inp -136.986095053499241 OK ( 37.73 sec) almo-md-no-aspc.inp -136.473484271103160 OK ( 12.87 sec) xalmo-scf-md.inp -136.705599282831741 OK ( 25.05 sec) almo-md.inp -136.622582483465862 OK ( 14.54 sec) almo-md-wannier.inp -136.473478972490227 OK ( 9.46 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-almo-md (86 of 257) done in 132.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-ps-implicit-1-1 (103 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966911984 OK ( 1.82 sec) H2_pao_exp.inp -1.160920889690758 OK ( 28.31 sec) H2_pao_fock.inp -1.160920879043239 OK ( 25.36 sec) H2_pao_rotinv.inp -1.160920882471236 OK ( 6.91 sec) H2_pao_gth.inp -1.160920853942409 OK ( 15.97 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 10.08 sec) H2_pao_exp_checkgrad.inp - OK ( 3.84 sec) H2_pao_fock_checkgrad.inp - OK ( 7.32 sec) H2_pao_rotinv_checkgrad.inp - OK ( 4.67 sec) H2_pao_gth_checkgrad.inp - OK ( 14.25 sec) H2_pao_fock_checkforces.inp - OK ( 6.75 sec) H2_pao_rotinv_checkforces.inp - OK ( 6.80 sec) H2O_hybrid_ML.inp -17.187378917433996 OK ( 2.88 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-pao-1 (87 of 257) done in 147.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-pao-4 (104 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-nonortho graphite.inp -0.192814784439E+02 OK ( 2.39 sec) graphite2.inp -0.192700098749E+02 OK ( 2.59 sec) graphite3.inp -0.192814784438E+02 OK ( 2.28 sec) graphite-stm.inp - OK ( 19.67 sec) graphite-lumo.inp -15.517030 OK ( 5.25 sec) graph_b111.inp 2.15955388E+01 OK ( 26.72 sec) graph_b111_gapw.inp 1.70661153E+01 OK ( 47.19 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-nonortho (90 of 257) done in 114.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-kind (105 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 2.88 sec) CH4-PBE0_TC.inp -7.94392207396066 OK ( 8.08 sec) CH3-PBE0_TC.inp -7.34351803812911 OK ( 9.70 sec) CH3-PBE0_TC_LRC.inp -7.35848767040132 OK ( 15.08 sec) CH4-PBE0_TC_LRC.inp -7.96099821194759 OK ( 10.82 sec) farming-1.inp - OK ( 16.69 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853511 OK ( 2.27 sec) Ne-periodic-shortrange.inp -772.98184640120996 OK ( 14.64 sec) wB97X-V.inp -1.11098988553660 OK ( 5.09 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-hybrid-4 (96 of 257) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-polar (106 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/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 ( 0.38 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549252 OK ( 0.60 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310725 OK ( 0.65 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672387 OK ( 0.71 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547741795 OK ( 0.70 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333299 OK ( 0.70 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839907 OK ( 0.77 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699706 OK ( 0.85 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184935005 OK ( 0.83 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535751 OK ( 0.61 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410289 OK ( 0.64 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843827 OK ( 0.69 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997920 OK ( 0.66 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055763 OK ( 0.74 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735594 OK ( 0.83 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515105977 OK ( 0.83 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522631 OK ( 0.79 sec) UO2-switch2binary_restart-1.inp -77.426302152735047 OK ( 0.82 sec) UO2-switch2binary_restart-2.inp -77.379440574247951 OK ( 0.75 sec) UO2-switch2binary_restart-3.inp -77.372160495540058 OK ( 0.85 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184137358864 OK ( 0.96 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600962788167 OK ( 0.74 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969918737930 OK ( 2.06 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440298183958134 OK ( 2.64 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246617041 OK ( 2.81 sec) UO2-2x2x2-genpot_units.inp -77.461096432231173 OK ( 0.89 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232752 OK ( 0.59 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309457 OK ( 1.42 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722132 OK ( 0.73 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950220080 OK ( 1.95 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455303 OK ( 0.59 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101333 OK ( 1.62 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618482 OK ( 0.71 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020459837 OK ( 2.29 sec) UO2-2x2x2-cascade-1.inp -77.223324647984811 OK ( 4.00 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455303 OK ( 0.57 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043114780 OK ( 0.79 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089653 OK ( 0.60 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549252 OK ( 0.59 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266336 OK ( 0.77 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972923 OK ( 0.66 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232752 OK ( 0.65 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377141 OK ( 0.80 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543729 OK ( 0.67 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549252 OK ( 0.59 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915493 OK ( 0.79 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499316 OK ( 0.64 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070552 OK ( 0.97 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774068065 OK ( 0.41 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070651 OK ( 0.40 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827853654 OK ( 4.06 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827850187 OK ( 0.48 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827854677 OK ( 0.52 sec) UO2-4x4x4-fixd.inp -619.588154772235043 OK ( 1.36 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 2.37 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 2.53 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 3.12 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 1.99 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-7-2 (93 of 257) done in 115.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-5 (107 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504501110 OK ( 3.97 sec) H2O-trunc-auto.inp -75.99943504501110 OK ( 4.20 sec) H2O-coul-0.inp -76.02314790926953 OK ( 3.21 sec) H2O-trunc-auto-md.inp -0.752385976549E+02 OK ( 5.78 sec) CH3-trunc-auto.inp -39.13005530521968 OK ( 5.69 sec) CH3-trunc-1.inp -39.36116309707825 OK ( 7.49 sec) CH3-trunc-auto-md.inp -0.387264302053E+02 OK ( 12.65 sec) CH3-coul-0.inp -39.39910229689162 OK ( 7.02 sec) h2o-respa.inp -76.02310918725367 OK ( 33.92 sec) h2o-respa_restart.inp -76.02267217093703 OK ( 22.09 sec) H2O-id-auto.inp -88.00800458674927 OK ( 3.24 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-hfx-periodic (95 of 257) done in 119.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 1.17 sec) mol.inp -0.713831957463E+02 OK ( 33.86 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.53 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.50 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.14 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.17 sec) water_3_fdbg.inp -348.94150458005100 OK ( 3.19 sec) water_3_fdbg_inv.inp -352.12828908277055 OK ( 3.54 sec) water_3_full.inp -12.8190719912 OK ( 1.87 sec) water_3_full_num.inp -12.8190719693 OK ( 1.87 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 8.59 sec) water_3_walls.inp -0.127764135533E+02 OK ( 8.38 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 8.49 sec) zwitt.inp -0.336338875788E+02 OK ( 7.83 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 13.93 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 12.90 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 12.48 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 14.72 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QMMM/SE/regtest (92 of 257) done in 150.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-nmr-1 (108 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-ot-2 (109 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QMMM/QS/regtest-cdft HeH-water-noconstraint.inp -2.95332848942834 OK ( 5.00 sec) HeH-water-cdft-state-1.inp - OK ( 23.59 sec) HeH-water-cdft-state-2.inp - OK ( 15.76 sec) HeH-water-mixed-cdft-1.inp 0.318940758388 OK ( 6.82 sec) HeH-water-mixed-cdft-2.inp 0.318940758387 OK ( 8.99 sec) HeH-water-mixed-cdft-3.inp -2.564762048133268 OK ( 17.78 sec) HeH-water-mixed-cdft-4.inp -2.564762047988086 OK ( 23.98 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QMMM/QS/regtest-cdft (100 of 257) done in 109.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-almo-1 (110 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681255E+03 OK ( 9.82 sec) O2-UKS-NMR-2.inp 0.681851E+03 OK ( 10.85 sec) O2-UKS-NMR-3.inp 0.681219E+03 OK ( 9.78 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 4.19 sec) O2-UKS-NMR-5.inp 0.681851E+03 OK ( 10.89 sec) O2-UKS-NMR-6.inp 0.681851E+03 OK ( 10.91 sec) O2-UKS-NMR-7.inp 0.681338E+03 OK ( 11.42 sec) O2-UKS-NMR-8.inp 0.681851E+03 OK ( 10.88 sec) O2-UKS-NMR-9.inp 0.681219E+03 OK ( 9.60 sec) O2-UKS-NMR-10.inp 0.681338E+03 OK ( 10.74 sec) O2-UKS-NMR-11.inp 0.681851E+03 OK ( 10.80 sec) O2-UKS-NMR-12.inp 0.681010E+03 OK ( 10.59 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-nmr-uks-1 (94 of 257) done in 132.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-1-4 (111 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-gapw-4 CO.inp -111.98853660284611 OK ( 2.05 sec) CO_xastpxfh.inp -92.34078808084821 OK ( 5.71 sec) CO_xastpxfh_locall.inp -92.76703520816125 OK ( 7.44 sec) CO_xastpxfh_150Ry.inp -92.84739365620226 OK ( 8.72 sec) CO_xastpxfh_pdos.inp -92.34078808084821 OK ( 7.80 sec) H2O_gpw.inp -17.10774257571032 OK ( 6.45 sec) Ne-BP.inp -128.04346037104065 OK ( 8.81 sec) H2O_gpw_full_gapw.inp -17.10774257571032 OK ( 6.53 sec) H2O_Onopaw.inp -17.10774257571032 OK ( 6.28 sec) H2O_allnopaw.inp -16.14000416609043 OK ( 46.17 sec) H2O_Hnopaw_pp.inp -14.67461511722261 OK ( 1.41 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 1.95 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 2.07 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 2.02 sec) H2O_Onopaw_gop.inp -17.10699808931045 OK ( 5.54 sec) Fe.inp -1169.32261586004302 OK ( 1.57 sec) H2O_constant_extpot_GAPW.inp -17.15693243216044 OK ( 6.97 sec) H2O_uniform_efield_GAPW.inp -17.15696477358603 OK ( 9.32 sec) O2_xas_beta_spin.inp -20.79715367779700 OK ( 14.68 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-gapw-4 (91 of 257) done in 169.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/SE/regtest-3-4 (112 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466724743777 OK ( 12.81 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726265903 OK ( 13.97 sec) Ar_mixed_cuboidal.inp -21.07447022552326 OK ( 24.39 sec) Ar_mixed_cylindrical.inp -21.07447169544875 OK ( 23.85 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467315 OK ( 3.48 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467315 OK ( 3.57 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550814 OK ( 7.75 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-ps-implicit-1-1 (103 of 257) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-mp2-3 (113 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649992117 OK ( 7.97 sec) almo-no-deloc.inp -137.557304848837788 OK ( 7.09 sec) s-almo-no-deloc.inp -376.100811006941512 OK ( 12.12 sec) s-almo-no-deloc-odd-ne.inp -115.255611368693224 OK ( 13.05 sec) FH-chain.inp -98.108319996672250 OK ( 8.56 sec) ion-pair.inp -115.006279649270311 OK ( 70.21 sec) LiF.inp -127.539319485645620 OK ( 26.62 sec) zero-electron-frag.inp -98.728605260047260 OK ( 13.64 sec) matrix-iterate.inp -127.379124535900786 OK ( 33.14 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-almo-2 (89 of 257) done in 201.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-sccs-2 (114 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 4.47 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 2.50 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 4.52 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 4.21 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 3.24 sec) no-gapw-1.inp 0.243661E+04 OK ( 10.52 sec) no-gapw-2.inp 0.134947E+05 OK ( 4.77 sec) no-gapw-3.inp 0.135135E+05 OK ( 5.80 sec) no-gapw-4.inp 0.380130E+03 OK ( 9.76 sec) no-gapw-5.inp 0.163574E+05 OK ( 3.40 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 4.47 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 4.37 sec) no-gapw-1-distributed.inp 0.243668E+04 OK ( 10.27 sec) no-gapw-1-replicated.inp 0.243668E+04 OK ( 10.87 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 4.51 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 3.58 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 2.54 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 1.71 sec) no-gapw-gpw-1.inp 0.162123E+04 OK ( 2.38 sec) h2-gapw-1.inp 0.236339E+02 OK ( 1.03 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 6.23 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 6.44 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-nmr-6 (98 of 257) done in 131.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-dm-ls-scf-3 (115 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-ot-1 H2O.inp -17.13993164015303 OK ( 2.14 sec) H2O-print.inp -17.13993164015303 OK ( 5.95 sec) H2O-OT-1.inp -17.13993288492833 OK ( 3.17 sec) H2O-OT-2.inp -17.13993271168253 OK ( 2.72 sec) H2O-OT-3.inp -17.14010565282604 OK ( 9.26 sec) H2O-OT-4.inp -17.13983663781180 OK ( 1.58 sec) H2O-OT-5.inp -17.14028119979585 OK ( 0.93 sec) H2O-OT-6.inp -17.14023441029536 OK ( 5.12 sec) H2-1.inp -0.81434928939886 OK ( 4.00 sec) H2-2.inp -0.80551808334119 OK ( 3.33 sec) H2-3.inp -0.81893458480537 OK ( 4.77 sec) Ar-14.inp -20.95260103651541 OK ( 0.63 sec) Ar-15.inp -20.94915328744441 OK ( 0.93 sec) Ar-16.inp -20.95260103651541 OK ( 0.62 sec) Ar-17.inp -20.94915310647809 OK ( 0.68 sec) Ar-18.inp -20.95260103651541 OK ( 0.55 sec) Ar-19.inp -20.94915329488925 OK ( 0.74 sec) Ar-20.inp -20.95260103651541 OK ( 0.59 sec) Ar-21.inp -20.94915329581158 OK ( 0.71 sec) H2O-7.inp -16.61131961071497 OK ( 0.85 sec) H2O-8.inp -16.81098264028682 OK ( 3.13 sec) H2O-9.inp -16.81101028499616 OK ( 1.93 sec) H2O-10.inp -16.81101154767017 OK ( 2.16 sec) H2O-OT-ASPC-1.inp -17.13993294716181 OK ( 4.80 sec) H2O-OT-ASPC-2.inp -17.13994191007622 OK ( 3.88 sec) H2O-OT-ASPC-3.inp -17.13994199188304 OK ( 5.50 sec) H2O-OT-ASPC-4.inp -17.13994198373086 OK ( 5.30 sec) H2O-OT-ASPC-5.inp -17.13993068757216 OK ( 2.66 sec) H2O-OT-ASPC-6.inp -17.13941008471565 OK ( 2.44 sec) H2O-bs_input.inp -17.13993294311398 OK ( 2.33 sec) H2O-broyden-1.inp -17.16150836007282 OK ( 5.33 sec) H2O-broyden-2.inp -17.16049547957358 OK ( 5.23 sec) H2O-inverse_up.inp -17.14017488226970 OK ( 4.60 sec) H2O-magnetic.inp 0.00000000 OK ( 1.82 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-ot-1 (99 of 257) done in 130.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-hole-funct (116 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488257905 OK ( 4.89 sec) ZrF2-PM6.inp -986.05934590956394 OK ( 1.71 sec) Hg_cat.inp -17.60873200000000 OK ( 0.35 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.10 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.11 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.12 sec) Fe2.inp -841.18110698087821 OK ( 0.91 sec) FeC.inp -545.05816363206463 OK ( 0.68 sec) FeH_1cat.inp -427.83088810217498 OK ( 0.78 sec) FeH_7cat.inp -144.32569270051394 OK ( 0.57 sec) FeH_8cat.inp -46.77363824958217 OK ( 0.71 sec) FeH_9cat.inp 11798.83943644446481 OK ( 0.14 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968342261 OK ( 4.55 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488257905 OK ( 4.81 sec) CH3Cl2.inp -675.24590158166961 OK ( 2.66 sec) c2h5cl.inp -567.95662868872796 OK ( 26.86 sec) sio2.inp -655.26147156431955 OK ( 8.58 sec) stp1.inp -1789.84713338782717 OK ( 0.47 sec) stp2.inp -1866.80999960502254 OK ( 0.59 sec) stp3.inp -1830.57737362865964 OK ( 0.54 sec) stp4.inp -1855.59205973407984 OK ( 0.51 sec) stp6.inp -1789.84713338782717 OK ( 0.45 sec) scan_zn_1w_cp2k.inp -282.31129947389456 OK ( 5.17 sec) zn_1w_debug.inp -329.29454943610239 OK ( 25.39 sec) H2O-32.inp -10178.11028409535720 OK ( 6.66 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983714 OK ( 0.71 sec) 2h2o_disp1.inp -649.05174548613377 OK ( 0.35 sec) 2h2o_disp2.inp -649.05174548613377 OK ( 0.35 sec) 2h2o_disp3.inp -649.14047694570934 OK ( 0.78 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/SE/regtest-2-2 (101 of 257) done in 125.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/MC/regtest (117 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414224 OK ( 1.58 sec) H2O-gapw-all.inp -75.88129901176876 OK ( 2.11 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.81 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.85 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.86 sec) H2O-gapwxc-gth.inp -17.16421780562204 OK ( 3.99 sec) H2S-gapw.inp -11.26886317833799 OK ( 1.36 sec) HF_gapw_all_LB.inp -98.78814781394050 OK ( 2.52 sec) OF_gapw_all_lsd_LB.inp -174.10093732431994 WRONG RESULT TEST 1 H-gapw-all.inp -0.49303180665610 OK ( 0.88 sec) He2-all.inp -5.00398521082516 OK ( 1.43 sec) He2-all-md.inp -5.02915069982270 OK ( 9.52 sec) H2O-gapw-gth-pvh.inp -17.16034506414224 OK ( 1.75 sec) H2O-gapw-all_noortho.inp -75.88145710711656 OK ( 3.37 sec) H2O-gapw-all_localize_noortho.inp 7.0317611595 OK ( 1.18 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 1.26 sec) Be_GAPW.inp -14.78558413889560 OK ( 1.01 sec) Na_atom.inp -154.80563563671762 OK ( 18.44 sec) h2o_dist.inp -17.10541211310302 OK ( 3.46 sec) H2S-gapw-gop.inp -11.25667348915562 OK ( 3.37 sec) H2S-gapw-ot.inp -11.03318649902944 OK ( 1.49 sec) H2S-gapw-gop-ot.inp -11.25777225793745 OK ( 3.71 sec) xrd.inp - OK ( 2.23 sec) HF_gapw_TPSS.inp -100.48458714812537 OK ( 54.61 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-gapw (97 of 257) done in 147.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/SE/regtest-3-2 (118 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-kind ch2o_1.inp -22.56644338703047 OK ( 1.42 sec) ch2o_2.inp -22.56644338703047 OK ( 1.34 sec) ch2o_3.inp -59.93603129436649 OK ( 1.35 sec) ch2o_4.inp -59.93603129436649 OK ( 1.30 sec) ch2o_5.inp -22.56644338703047 OK ( 1.38 sec) ch2o_6.inp -59.93603129436649 OK ( 1.42 sec) ch2o_7.inp -22.56644338703047 OK ( 1.36 sec) ch2o_8.inp -22.56644338703047 OK ( 1.26 sec) ch2o_9.inp -22.56644338703047 OK ( 1.23 sec) H2_upf.inp -1.13501863379979 OK ( 13.12 sec) H2O_upf.inp -17.11483154823140 OK ( 23.56 sec) CH2O_upf.inp -22.74203768592986 OK ( 31.09 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-kind (105 of 257) done in 91.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-bs (119 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049549434 OK ( 21.55 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-sccs-2 (114 of 257) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-dft-filtermat (120 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005039 OK ( 15.46 sec) H2_dist_0.9_pao.inp -1.153696829898626 OK ( 15.69 sec) H2_dist_1.2_pao.inp -1.105593015894118 OK ( 13.13 sec) H2_dist_0.9_GP.inp -1.153605590905119 OK ( 1.17 sec) H2_dist_0.9_NN.inp -1.153602373736799 OK ( 4.16 sec) H2_dist_0.9_LAZY.inp -1.153510619362196 OK ( 1.18 sec) H2_GP_pot_checkforces.inp - OK ( 8.48 sec) H2_GP_overlap_checkforces.inp - OK ( 7.73 sec) H2_GP_r12_checkforces.inp - OK ( 8.59 sec) H2_LAZY_checkforces.inp - OK ( 8.23 sec) H2_NN_r12_checkforces.inp - OK ( 11.03 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-pao-4 (104 of 257) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-nmr-4 (121 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-polar h2o_LRraman.inp 0.00613 OK ( 1.04 sec) h2o_LRraman_loc.inp 0.00915 OK ( 18.90 sec) h2o_LRraman_noort.inp 0.02330 OK ( 5.13 sec) H2O_md_polar.inp 0.63532 OK ( 46.34 sec) xTB_LRraman.inp 0.00624 OK ( 0.49 sec) xTB_LRraman_loc.inp 0.00868 OK ( 0.47 sec) h2o_LRraman_LRI.inp 0.00426 OK ( 3.60 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-polar (106 of 257) done in 82.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200878434 OK ( 11.28 sec) CH3_GPW.inp -7.299545357465925 OK ( 20.07 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-mp2-3 (113 of 257) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-gpw-7 (122 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-pol (123 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 17.25 sec) JAC_us.inp -0.123302841454E+03 OK ( 17.21 sec) JAC_gen.inp -0.125331681881E+03 OK ( 18.96 sec) arginine.inp 0.109450724370E+00 OK ( 0.64 sec) arginine0.inp 0.115267385339E+00 OK ( 0.49 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.54 sec) water_reord.inp 0.183700943310E-02 OK ( 1.73 sec) phenobenz.inp 0.218738848255E+00 OK ( 0.70 sec) liquid.inp -0.857747949868E+02 OK ( 2.02 sec) wat125.inp -0.201482786158E+01 OK ( 0.76 sec) wat125_Tanneal.inp 125.767 OK ( 0.64 sec) wat125_Tanneal_restart.inp 443.013 OK ( 0.66 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 1.69 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.24 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.24 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.60 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 1.20 sec) acn-2.inp - OK ( 1.26 sec) H2OFe-5_75-2.inp - OK ( 0.55 sec) I3.inp 0.130398739829E+02 OK ( 0.37 sec) water_tip4p.inp -0.111390529409E-01 OK ( 2.97 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-5 (107 of 257) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-6 (124 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 4.81 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 4.02 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 5.37 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 4.73 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 4.03 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 5.25 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 5.20 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 4.98 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 5.36 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 4.66 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 4.71 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 5.28 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 5.08 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 4.98 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 18.05 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-nmr-1 (108 of 257) done in 100.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-ps-implicit-1-2 (125 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-ot-2 N3-1.inp -29.59821176173585 OK ( 0.72 sec) N3-2.inp -29.65932125330389 OK ( 3.53 sec) N3-3.inp -29.49104040646194 OK ( 4.08 sec) N3-4.inp -29.21393266863780 OK ( 4.11 sec) N3-5.inp -29.50636857438572 OK ( 7.33 sec) N3-6.inp -29.47155900753585 OK ( 4.11 sec) N3-7.inp -29.34245996486458 OK ( 4.77 sec) N3-8.inp -27.49588880558375 OK ( 3.26 sec) N3-9.inp -29.51855424223006 OK ( 2.98 sec) N3-10.inp -29.76885496572859 OK ( 2.04 sec) H2O-sic-ad-1.inp -16.09479367270069 OK ( 1.18 sec) H2O-sic-ad-2.inp -16.19211475612122 OK ( 1.54 sec) H-1.inp -0.48747822927140 OK ( 0.70 sec) H-2.inp -0.48747588716604 OK ( 0.55 sec) H2O-1.inp -15.42239209734336 OK ( 0.56 sec) H2O.inp -17.16150637178161 OK ( 2.71 sec) H2O-dist-1.inp -34.28553811387584 OK ( 1.18 sec) H2O-dist-2.inp -34.28553811387584 OK ( 1.21 sec) H2O-dist-3.inp -34.28553811387587 OK ( 1.21 sec) H2O-dist-4.inp -34.28553811387584 OK ( 1.28 sec) H2O-dist-8.inp -33.47012389900128 OK ( 0.52 sec) H2_trip.inp -0.71619563505473 OK ( 1.41 sec) C-sic-1.inp -5.25260234791280 OK ( 2.93 sec) C-sic-2.inp -5.28420620593519 OK ( 1.93 sec) C_ot.inp -5.33746454516253 OK ( 0.95 sec) C_fermi.inp -5.34109284627946 OK ( 0.82 sec) Al_fermi.inp -8.17296838750617 OK ( 4.52 sec) H2O-plan-2.inp - OK ( 2.79 sec) H2O-plan-3.inp - OK ( 3.04 sec) H2O-broy.inp -15.92280592861541 OK ( 1.19 sec) H2O-dist-17.inp -33.47012389900128 OK ( 0.50 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-ot-2 (109 of 257) done in 97.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931219 OK ( 7.62 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832480 OK ( 8.89 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710761742 OK ( 1.97 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850055908 OK ( 1.80 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290239776 OK ( 0.68 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605728490 OK ( 3.45 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854821465 OK ( 1.53 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835147 OK ( 8.65 sec) CH_GV09_1.0.inp -4.43307760725171 OK ( 14.33 sec) H2O_GV09_1.0.inp -13.36025091212359 OK ( 17.74 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-hole-funct (116 of 257) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-dft-vdw-corr-2 (127 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/SE/regtest-2-1 (126 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668883537 OK ( 10.92 sec) Al2O3.inp -202.455703790501047 NEW ( 4.96 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 7.86 sec) Co_complex.inp -134.129933982456350 OK ( 2.69 sec) N3_rp_md.inp -270.165560049582723 OK ( 19.05 sec) N3_dp_md.inp -270.165693708853269 OK ( 19.28 sec) N3_rp_dp_md.inp -270.165612978419460 OK ( 19.22 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/SE/regtest-3-4 (112 of 257) done in 91.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-sparsity (128 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-almo-1 almo-x.inp -137.653122944336587 OK ( 6.21 sec) almo-guess.inp -137.653042893416284 OK ( 15.36 sec) almo-scf.inp -137.652214083887685 OK ( 15.92 sec) almo-d.inp -85.963944793617102 OK ( 27.31 sec) almo-fullx.inp -137.653899517584364 OK ( 7.56 sec) almo-fullx-then-scf.inp -137.653043387706020 OK ( 11.68 sec) almo-then-wannier.inp -137.653091046048388 OK ( 7.95 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-almo-1 (110 of 257) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-admm-2 (129 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-gapw-1 CO.inp -110.24233125204894 OK ( 1.12 sec) CO_xastphh.inp -100.25171072119539 OK ( 2.31 sec) CO_xastphh_r.inp -90.51322995242313 OK ( 4.70 sec) CO_xastpfh.inp -79.09997117400181 OK ( 6.08 sec) CH3SH_xastpfh_overlap.inp -430.51912534155167 OK ( 45.50 sec) CH3SH_xastpfh_list.inp -430.51907934798282 OK ( 12.96 sec) c8_pmix_gapw_all.inp -302.63376739633401 OK ( 15.70 sec) c8_pmix_gapw_all_xashh.inp -297.77088288780556 OK ( 12.35 sec) c8_broy_gapw_all.inp -303.76231051467499 OK ( 3.65 sec) c8_broy_gapw_all_xashh.inp -296.95066303780379 OK ( 30.28 sec) CO_xastpfh_gsot.inp -79.09997113686504 OK ( 8.53 sec) CO_xastpflex.inp -104.77564814885801 OK ( 26.19 sec) CO_xastpflex_c0.3l0.7.inp -96.35025325705919 OK ( 3.91 sec) CO_xastpflex_c0.3.inp -96.24333752602701 OK ( 3.92 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-gapw-1 (102 of 257) done in 189.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-double-hybrid-2 (130 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 2.11 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818486 OK ( 4.75 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106016 OK ( 4.57 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 2.63 sec) multipole_dipole.dbg_f_real.inp -0.386351982869722 OK ( 1.49 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345726 OK ( 4.65 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 3.90 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 4.33 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621473 OK ( 7.41 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.96 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.48 sec) multipole_ch_dip.dbg_st.inp 0.0000000140 OK ( 3.44 sec) multipole_ch_dip_qu.dbg_st.inp 0.0000000363 OK ( 2.70 sec) multipole_ch_qu.dbg_st.inp 0.0000000514 OK ( 2.37 sec) multipole_charge.dbg_st.inp 0.0000000017 OK ( 0.55 sec) multipole_dip_qu.dbg_st.inp 0.0000000326 OK ( 2.53 sec) multipole_dipole.dbg_st.inp 0.0000000107 OK ( 3.43 sec) multipole_quadrupole.dbg_st.inp 0.0000000579 OK ( 5.15 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 2.09 sec) water_charge_array.inp -0.396436748361E-03 OK ( 2.17 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 1.95 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 1.80 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 2.41 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 2.70 sec) argon_atprop.inp -0.211229963864E+00 OK ( 7.11 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 3.11 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 8.00 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 2.71 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-1-4 (111 of 257) done in 115.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 0.90 sec) H2O-32-dftb-ls-8.inp -65.156509052448342 OK ( 0.90 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112359 OK ( 0.68 sec) H2_curvy-1.inp -27.808687287777069 OK ( 4.23 sec) H2_curvy-2.inp -27.808687287777069 OK ( 11.37 sec) H2_curvy-3.inp -27.808687287777069 OK ( 4.25 sec) H2O-chebyshev-01.inp -32.574187281046818 OK ( 2.67 sec) H2O-ewindow-01.inp -17.178459065016831 OK ( 12.18 sec) H2O-dft-ecube.inp -51.496123150108957 OK ( 8.59 sec) H2O-dipole.inp 0.48621123 OK ( 6.33 sec) H2O-restart-write.inp -51.496123150108957 OK ( 5.95 sec) H2O-restart-read.inp -51.496123419141632 OK ( 2.58 sec) H2O-restart-read-curvy.inp -51.496124074418304 OK ( 3.90 sec) H2O-curvy-prop.inp -17.163926787927860 OK ( 7.06 sec) H2O-dftb-tc2-1.inp -65.156509348969877 OK ( 0.78 sec) H2O-dftb-tc2-2.inp -65.156509348964875 OK ( 0.76 sec) ch4_DIIS-TRS4.inp -7.995026750654152 OK ( 1.68 sec) cho_DIIS-TRS4.inp -22.137028020221511 OK ( 2.65 sec) C_TRS4.inp -5.308296616331033 OK ( 8.64 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-dm-ls-scf-3 (115 of 257) done in 103.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-dm-ls-scf-1 (132 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833343569 OK ( 15.93 sec) cu2cl6_m3_std.inp -169.43148291770854 OK ( 15.88 sec) cu2cl6_m1_clp6cud9.inp -183.98920658845432 OK ( 16.76 sec) cu2cl6_m3_clp6cud9.inp -183.76051966167614 OK ( 16.05 sec) o2.inp -31.67129696553713 OK ( 19.18 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-bs (119 of 257) done in 89.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-admm-dm (133 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985508711 OK ( 8.51 sec) H2O_DSD-BLYP.inp -76.311305833143095 OK ( 8.48 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-double-hybrid-2 (130 of 257) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-md-extrap (134 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/SE/regtest (131 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641291293 OK ( 17.98 sec) Si_bulk8-2.inp -31.297821641291293 OK ( 17.47 sec) Si_bulk8-3.inp -31.297821641297968 OK ( 17.86 sec) Si_bulk8-4.inp -31.297821641280500 OK ( 17.68 sec) Si_bulk8-5.inp -31.297821639994446 OK ( 17.63 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-dft-filtermat (120 of 257) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-double-hybrid-3 (135 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.19 sec) H2OandI-dangchang.inp -0.264972264736E+01 OK ( 25.83 sec) deca_cg.inp -0.710872118265618 OK ( 0.62 sec) deca_sc.inp -0.252779471272457 OK ( 1.10 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.11 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.18 sec) nacl_cg.inp -160.303854183954797 OK ( 3.25 sec) nacl_sc.inp -160.303854183864075 OK ( 6.66 sec) quartz_cg.inp 0.110910625643E+02 OK ( 17.97 sec) quartz_sc.inp 0.110910625668E+02 OK ( 17.23 sec) flibe.inp -0.117512040363E+01 OK ( 0.35 sec) fli_small1.inp 1.310083443876858 OK ( 0.08 sec) fli_small2.inp -0.280532103030175 OK ( 0.09 sec) fli_small3.inp -0.204261021617205 OK ( 0.08 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-pol (123 of 257) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-ps-implicit-2-3 (136 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 4.55 sec) MC_QS_restart.inp -51.34909000 OK ( 5.74 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 4.04 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 3.81 sec) GEMC_swap_box1.inp 0.55872200 OK ( 6.34 sec) canonical.inp 0.55333815 OK ( 0.30 sec) canonical_bias.inp 0.38566238 OK ( 1.01 sec) virial.inp -.723498E+03 OK ( 1.65 sec) hmc.inp -2.49775342 OK ( 21.61 sec) MC_QS_cluster.inp -123.50714373337360 OK ( 53.32 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/MC/regtest (117 of 257) done in 111.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-gpw-2-2 (137 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.06 sec) O2.inp -23.350344185743413 OK ( 5.17 sec) H2O-3.inp -23.374149178307519 OK ( 17.39 sec) N3-rp_colvar.inp -270.215634431175772 OK ( 17.46 sec) Periclase.inp -44.998481897029478 OK ( 6.23 sec) Periclase_2.inp -42.823082259254534 OK ( 13.45 sec) H2O-MNDO-KDSOd.inp -351.37908064005399 OK ( 6.74 sec) LM-KSDO.inp -5270.28169316253752 OK ( 8.44 sec) LM-KSDO-D.inp -5270.37710158088612 OK ( 12.93 sec) SiO2.inp -2190.75485670042144 OK ( 16.76 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/SE/regtest-3-2 (118 of 257) done in 114.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-epr-1 (138 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 1.75 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 5.02 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 4.51 sec) o2-gapw-uks-1.inp 0.754484E+03 OK ( 12.80 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 1.65 sec) c2h2_list-1.inp 0.287924E+03 OK ( 6.19 sec) no_list-1.inp 0.111932E+04 OK ( 10.51 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 8.85 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 12.48 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 5.72 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 3.07 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 4.55 sec) o2-gapw-uks-restart-1.inp 0.754484E+03 OK ( 13.02 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-nmr-4 (121 of 257) done in 102.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216396104 OK ( 8.38 sec) si8_broy_kry.inp -31.06534449896417 OK ( 11.85 sec) si8_broy_kry_r.inp -31.06537126804790 OK ( 25.37 sec) H2O-meta-mindisp.inp -0.171442928644E+02 OK ( 7.73 sec) H2O-meta-mindisp2.inp -0.171500041399E+02 OK ( 8.47 sec) si8_broy_lsd.inp -31.14863007675820 OK ( 14.23 sec) md-01.inp -0.116386167897E+01 OK ( 14.60 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-gpw-7 (122 of 257) done in 97.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-4 (139 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-3 (140 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 1.66 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 1.62 sec) JAC_distr.inp -0.123353543684E+03 OK ( 19.88 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.53 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.25 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 2.13 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.93 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 7.44 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 1.38 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.44 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.20 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 1.37 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 1.35 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 1.44 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 1.68 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 1.68 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 1.71 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 1.74 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 1.67 sec) cubane_15.inp 0.1143720633 OK ( 1.00 sec) cubane_0.inp 0.1143720633 OK ( 0.98 sec) cf_genpot_debug.inp - OK ( 0.50 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 2.82 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 1.82 sec) argon_ext.inp 0.184419373617E-01 OK ( 1.57 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.24 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.21 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.22 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.74 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.75 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.55 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.54 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.57 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-6 (124 of 257) done in 89.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-hybrid-3 (141 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587661 OK ( 2.41 sec) Ar-ref-2.inp -42.09263109461519 OK ( 2.84 sec) Ar-ref-3.inp -42.11488990470018 OK ( 11.88 sec) Ar-ref-4.inp -42.28547136845749 OK ( 15.72 sec) Ar-ref-5.inp -42.11488990470015 OK ( 5.10 sec) Ar-ref-6.inp -42.28547136845749 OK ( 5.76 sec) Ar-ref-7.inp -42.28547136845749 OK ( 5.95 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-sparsity (128 of 257) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-excl-R (142 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523320608 OK ( 8.39 sec) CH3_B2PLYP_allelec.inp -39.834792818663530 OK ( 20.77 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-double-hybrid-3 (135 of 257) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QMMM/QS/regtest-3 (143 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797546 OK ( 13.19 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672462 OK ( 14.71 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209010 OK ( 15.81 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230253 OK ( 3.20 sec) Ar_neumann.inp -21.07453252008566 OK ( 25.76 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-ps-implicit-1-2 (125 of 257) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-excl-G (144 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246289275 OK ( 11.30 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080372850 OK ( 12.88 sec) CH3-BP-CAUCHY.inp -7.36936246289275 OK ( 11.35 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080372850 OK ( 12.92 sec) CH4-BP-MO_DIAG.inp -8.07859057522399 OK ( 6.82 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522399 OK ( 6.82 sec) CH4-BP-NONE.inp -8.07630758920096 OK ( 6.63 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-admm-2 (129 of 257) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/ATOM/regtest-2 (145 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245524878 OK ( 13.71 sec) CH3-BP-NONE_DM.inp -7.36784986949236 OK ( 11.33 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787150447 OK ( 13.16 sec) CH4-BP-NONE_DM.inp -8.07630758920114 OK ( 6.69 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364430 OK ( 7.76 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448824590 OK ( 6.06 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554813 OK ( 8.68 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-admm-dm (133 of 257) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-lrigpw (146 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-md-extrap extrap-1.inp -34.29743948288447 OK ( 2.58 sec) extrap-2.inp -34.29743973262728 OK ( 3.08 sec) extrap-3.inp -34.29743973259224 OK ( 2.98 sec) extrap-4.inp -23.96814208874571 OK ( 3.15 sec) extrap-5.inp -34.29743973259224 OK ( 2.82 sec) extrap-6.inp -34.29743996643142 OK ( 2.69 sec) extrap-7.inp -24.76644638274706 OK ( 3.04 sec) extrap-8.inp -34.29743818524956 OK ( 2.42 sec) extrap-9.inp -34.29743969070998 OK ( 3.34 sec) extrap-10.inp -34.29743973259224 OK ( 2.71 sec) extrap-1-far.inp -34.03789137521020 OK ( 2.62 sec) extrap-2-far.inp -34.03789135561561 OK ( 2.46 sec) extrap-3-far.inp -34.03789135566731 OK ( 2.47 sec) extrap-4-far.inp -34.03789135567885 OK ( 2.48 sec) extrap-5-far.inp -34.03789135566731 OK ( 2.53 sec) extrap-6-far.inp -34.03789123925031 OK ( 2.59 sec) extrap-7-far.inp -34.03789133026787 OK ( 3.12 sec) extrap-8-far.inp -34.03789135566645 OK ( 2.52 sec) extrap-9-far.inp -34.03789156693588 OK ( 3.33 sec) extrap-10-far.inp -34.03789135566731 OK ( 2.59 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-md-extrap (134 of 257) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-lrigpw-2 (147 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134796 OK ( 46.56 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400041285 OK ( 21.50 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-ps-implicit-2-3 (136 of 257) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-admm-3 (148 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055041135 OK ( 2.95 sec) H2-big-2.inp -27.808422055528254 OK ( 2.86 sec) H2-big-3.inp -27.808586398678841 OK ( 2.92 sec) H2-big-4.inp -27.808505168773863 OK ( 2.94 sec) H2-big-5.inp -18.233645147453643 OK ( 1.26 sec) H2-big-6.inp -18.233645147453643 OK ( 1.08 sec) H2-big-7.inp -27.808422055041138 OK ( 5.30 sec) H2-big-8.inp -27.808422055041135 OK ( 4.39 sec) H2-big-9.inp -27.808395635731461 OK ( 2.69 sec) H2-big-10.inp -27.861568916303227 OK ( 11.52 sec) H2-big-11.inp -27.861591038203919 OK ( 22.24 sec) H2-big-12.inp -27.808422055041135 OK ( 2.90 sec) H2O-32-se-ls-2.inp -91.844809918117349 OK ( 3.04 sec) H2-big-nimages.inp -27.808422055041138 OK ( 2.84 sec) H2O-32-dftb-ls-2.inp -32.574187281046818 OK ( 0.75 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537354 OK ( 2.67 sec) H2O-32-dftb-ls-3.inp -65.156508566365318 OK ( 0.75 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-dm-ls-scf-1 (132 of 257) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-cdft-3 (149 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 3.36 sec) dftd3_t5.inp -0.00012095226817 OK ( 3.15 sec) dftd3_t6.inp -84.2986351038 OK ( 6.55 sec) dftd3_t7.inp -84.2986244998 OK ( 6.93 sec) dftd3_t8.inp -0.00115782786021 OK ( 10.83 sec) dftd3_t9.inp -0.00115772641844 OK ( 3.95 sec) dftd3_t10.inp -0.00117296325816 OK ( 3.91 sec) dftd3_t11.inp -84.2986400085 OK ( 6.92 sec) dftd3_t12.inp -0.00117296325816 OK ( 3.73 sec) dftd3_t13.inp -0.00045037056834 OK ( 1.05 sec) dftd3_t14.inp -0.00022349123009 OK ( 1.08 sec) argon-vdW-DF1.inp -85.01056741077612 OK ( 1.98 sec) argon-vdW-DF2.inp -85.17259771466482 OK ( 2.00 sec) argon-vdW-DF-cx.inp -84.51209337687466 OK ( 2.00 sec) argon-vdW-DF1-C09.inp -84.47124087399085 OK ( 1.97 sec) argon-vdW-DF-optB88.inp -84.80655410403898 OK ( 3.65 sec) argon-vdW-DF-optPBE.inp -84.80939078848493 OK ( 3.90 sec) argon-vdW-DF2-b86r.inp -84.59933848151861 OK ( 1.95 sec) argon-vdW-DF-cx0p.inp -42.28866253952494 OK ( 27.75 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-dft-vdw-corr-2 (127 of 257) done in 114.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-gw-cubic (150 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674841392 OK ( 8.26 sec) H2O-meta.inp -17.16168353864566 OK ( 8.23 sec) H2O-meta_res0.inp -17.16173774136353 OK ( 3.76 sec) H2O-meta_res1.inp -17.16200759021189 OK ( 2.12 sec) H2O-meta_res2.inp -17.16019189138903 OK ( 5.20 sec) H2O-meta_res3.inp -17.16211383661781 OK ( 5.14 sec) H2O-tpss.inp -34.47564039699694 OK ( 3.64 sec) H2O-tpss_new.inp -34.47564039699694 OK ( 3.37 sec) farming.inp - OK ( 6.23 sec) H2O-meta_coord.inp -0.171568202244E+02 OK ( 8.90 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 4.94 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 4.93 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-gpw-2-2 (137 of 257) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-double-hybrid-1 (151 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273364 OK ( 0.18 sec) c2h4.inp -311.78373390456767 OK ( 0.16 sec) ch2o.inp -475.58698781898659 OK ( 0.26 sec) ch4.inp -180.05471494670985 OK ( 0.15 sec) ch4-restart.inp -180.05471494670994 OK ( 0.11 sec) h2o.inp -348.56201315272017 OK ( 0.57 sec) h2o_lsd.inp -348.56201315083570 OK ( 0.84 sec) h2op.inp -325.35457974557715 OK ( 0.26 sec) hcn.inp -346.49686119222838 OK ( 0.19 sec) hf.inp -499.98506659307861 OK ( 0.59 sec) nh4.inp -256.98965446201584 OK ( 0.35 sec) st.inp -2068.33296097919265 OK ( 1.41 sec) ch4-ot.inp -180.05385433112914 OK ( 0.72 sec) h2o_lsd-ot.inp -348.56201309940201 OK ( 13.82 sec) O-ROKS.inp -316.09951999999998 OK ( 0.10 sec) O2-ROKS.inp -641.56947944509807 OK ( 0.85 sec) NO2-ROKS.inp -746.41195758854053 OK ( 0.78 sec) hf_z.inp -499.28113628477752 OK ( 0.72 sec) h2o_meta.inp -0.127588615393E+02 OK ( 6.91 sec) H2O-PDDG.inp -327.87747718063741 OK ( 0.16 sec) b2h6_pm6.inp -191.26932146375458 OK ( 0.60 sec) ch2o_pm6.inp -440.23051289700743 OK ( 0.52 sec) hcn_pm6.inp -314.52868313880816 OK ( 0.47 sec) md.inp -233.396761017515018 OK ( 3.77 sec) O2-ROKS-PM6.inp -580.14588779285589 OK ( 0.98 sec) hcl.inp -279.22122951626670 OK ( 12.51 sec) hcl_ot.inp -279.22471953346513 OK ( 32.13 sec) hcl_z.inp -279.21403016786428 OK ( 11.74 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/SE/regtest-2-1 (126 of 257) done in 116.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-mp2-4 (152 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.20 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.38 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.23 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.60 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.24 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.39 sec) al2o3.inp -0.281494799779E+03 OK ( 1.04 sec) al2o3-res.inp -0.281518554272E+03 OK ( 2.79 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.66 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.69 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.80 sec) nh3_dist_npt.inp -0.612567549413E+00 OK ( 0.89 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.41 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.49 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.49 sec) cu_eam_3.inp -0.089118611086518 OK ( 3.61 sec) NaCl.inp -0.754271873807E+02 OK ( 0.89 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.68 sec) water_2_TS.inp -0.0007023080 OK ( 5.91 sec) water_2_TS_CG.inp -0.0034700359 OK ( 13.51 sec) argon.inp -0.0001787063 OK ( 2.66 sec) 2d_pot.inp -0.3565466437 OK ( 0.19 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.74 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.74 sec) ace_ala_nme-amber.inp -0.1257394724 OK ( 0.78 sec) agpt.inp -0.292077327941E+01 OK ( 1.59 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.28 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.07 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.08 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-3 (140 of 257) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-sym-3 (153 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223538 OK ( 9.70 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401881 OK ( 4.39 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312710 OK ( 4.34 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702194 OK ( 14.66 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245495455 OK ( 3.82 sec) Li-hybrid-MCY3.inp -7.46323602712933 OK ( 17.24 sec) Ne-hybrid-MCY3.inp -128.86159937472220 OK ( 5.74 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-hybrid-3 (141 of 257) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-gpw-6-4 (154 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.45 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 1.45 sec) nh3-meta-ref.inp - OK ( 0.85 sec) nh3-meta-ref2.inp - OK ( 0.27 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 1.50 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 1.37 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 1.42 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 1.46 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 1.34 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 1.43 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 1.13 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.17 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.43 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.45 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.47 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.45 sec) H2O-restraint_3x3.inp 0.769155421056E-03 OK ( 0.19 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.45 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.49 sec) loop.inp -0.110975214201E+01 OK ( 0.74 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.51 sec) cyhex.inp 0.334467445119E-01 OK ( 0.56 sec) cycbut.inp 0.146699955633E+00 OK ( 0.59 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.26 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.26 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.23 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.24 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.26 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.24 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.41 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.29 sec) acn_respa.inp -0.161228239673E+00 OK ( 1.15 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.39 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 1.26 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.55 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.40 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.35 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 1.30 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 1.34 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.32 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.31 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 1.25 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 1.57 sec) nh3-meta-walks_1r.inp 0.955868401521E-02 OK ( 1.57 sec) nh3-meta-walks_2r.inp 0.146633526504E-01 OK ( 1.32 sec) H2O-meta-combine.inp 0.104312613924E-02 OK ( 0.33 sec) lewis.inp -25.423499443424980 OK ( 0.87 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-4 (139 of 257) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/LIBTEST (155 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/SE/regtest H2O-MNDO.inp -351.41062851273364 OK ( 0.17 sec) c2h4.inp -311.78373390456767 OK ( 0.18 sec) ch2o.inp -475.58698781898676 OK ( 0.30 sec) ch4.inp -180.05471494670985 OK ( 0.17 sec) ch4-restart.inp -180.05471494670994 OK ( 0.10 sec) h2o.inp -348.56201315272006 OK ( 0.57 sec) h2o_lsd.inp -348.56201315083581 OK ( 0.92 sec) h2op.inp -325.35457974557715 OK ( 0.27 sec) hcn.inp -346.49686119222838 OK ( 0.18 sec) hf.inp -499.98506659307861 OK ( 0.65 sec) nh4.inp -256.98965446201538 OK ( 0.42 sec) st.inp -2068.33296096597360 OK ( 1.42 sec) ch4-ot.inp -180.05385433112914 OK ( 0.76 sec) h2o_lsd-ot.inp -348.56201309940201 OK ( 13.48 sec) O-ROKS.inp -316.09951999999998 OK ( 0.10 sec) O2-ROKS.inp -641.56947944509886 OK ( 0.84 sec) NO2-ROKS.inp -746.41195754911587 OK ( 0.80 sec) c2h4_rm1.inp -306.76506723638994 OK ( 0.17 sec) h2op_2.inp -329.25843415410770 OK ( 2.19 sec) h2po4.inp -2630.34613336841630 OK ( 7.52 sec) geom.inp -5484.98115383713593 OK ( 10.33 sec) b2h6_pm6.inp -191.26932146375589 OK ( 0.59 sec) ch2o_pm6.inp -440.23051289700760 OK ( 0.56 sec) hcn_pm6.inp -314.52868313880811 OK ( 0.50 sec) H2O-MNDOD.inp -351.41062850631801 OK ( 0.82 sec) hcl.inp -277.98253318495534 OK ( 0.31 sec) brcl.inp -421.70439235431598 OK ( 0.50 sec) sih_x.inp -96.26092844300446 OK ( 0.34 sec) sih_y.inp -96.26092844300447 OK ( 0.33 sec) tio.inp -349.24954119989434 OK ( 0.39 sec) tio_noheader.inp -349.24954119989434 OK ( 0.43 sec) H2O-MNDO-si.inp -351.41062850810096 OK ( 0.17 sec) H2O-MNDO-si-nc.inp -351.41062851273364 OK ( 0.17 sec) h2o_gks.inp -312.50238362395925 OK ( 0.17 sec) h2o_gks_p.inp -312.50255232278812 OK ( 2.91 sec) h2o_gks_e.inp -312.28506268669048 OK ( 2.34 sec) ice-ewald-mol.inp -2502.02061965270104 OK ( 0.78 sec) ice-ewald-nomol.inp -2502.02061965270195 OK ( 0.80 sec) ice-ewald-r_cut.inp -2502.01852258319195 OK ( 0.76 sec) dimer_atprop.inp -697.08211512087723 OK ( 2.74 sec) h2o_vib.inp 1922.908914 OK ( 6.06 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/SE/regtest (131 of 257) done in 98.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-5-vib (156 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.32 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.32 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.32 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 ( 0.30 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.32 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.32 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.32 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.32 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.32 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.32 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.30 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 ( 0.31 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.31 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-excl-R (142 of 257) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-hfx-stress (157 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 14.41 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 20.07 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 20.03 sec) NO2-EPR-keys-1.inp -0.137161E-02 OK ( 13.32 sec) H2Om.inp -75.90112324269239 OK ( 13.71 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-epr-1 (138 of 257) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-admm-1 (158 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155346235948940 OK ( 13.86 sec) H2O_B2PLYP.inp -76.294872753305569 OK ( 8.18 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-double-hybrid-1 (151 of 257) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-sym-4 (159 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.29 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 ( 0.27 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.28 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 ( 0.26 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.27 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-excl-G (144 of 257) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-sym-2 (160 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.40 sec) He_1.inp -1.399307796698 OK ( 0.07 sec) He_2.inp -1.336212351224 OK ( 0.07 sec) He_3.inp -1.416270865184 OK ( 0.07 sec) He_4.inp -1.344280962964 OK ( 0.07 sec) He_5.inp -1.408879880907 OK ( 0.08 sec) F_1.inp -24.171954774816 OK ( 0.18 sec) F_2.inp -24.171954774816 OK ( 0.15 sec) F_3.inp -24.171954774816 OK ( 0.17 sec) F_4.inp -23.517790822115 OK ( 0.11 sec) F_5.inp -23.437623684262 OK ( 0.12 sec) U.inp -25598.253318868850 OK ( 9.55 sec) Ru.inp -15.9518066199 OK ( 3.57 sec) Ru_basis.inp -15.951806619855 OK ( 0.12 sec) Ru_conf.inp -15.9897774741 OK ( 7.49 sec) atom_1.inp -0.462506882641 OK ( 0.10 sec) atom_2.inp -0.356859139125 OK ( 0.11 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 ( 0.11 sec) atom_c1.inp -0.460470116001 OK ( 0.07 sec) atom_c2.inp -0.348633649362 OK ( 0.07 sec) atom_c3.inp -0.460470116001 OK ( 0.07 sec) atom_c4.inp -0.038182392054 OK ( 0.07 sec) atom_c5.inp -0.460470116001 OK ( 0.07 sec) slater_0.inp -2.847630187388 OK ( 0.04 sec) slater_1.inp -526.292493965898 OK ( 0.05 sec) slater_2.inp -24.243036046111 OK ( 0.43 sec) slater_3.inp -2.838751324071 OK ( 0.05 sec) slater_4.inp 8.063992740899 OK ( 0.08 sec) slater_5.inp 109583.1142107928 OK ( 0.07 sec) slater_6.inp 3762956.0605751979 OK ( 0.22 sec) slater_7.inp -2.8616551247 OK ( 1.29 sec) slater_8.inp -0.1875976021 OK ( 0.11 sec) slater_9.inp -525.7615443522 OK ( 0.45 sec) slater_10.inp -2.841058209720 OK ( 0.04 sec) Hg.inp -19601.624766750934 OK ( 4.56 sec) C.inp -37.799871796427 OK ( 0.35 sec) C_ADMM.inp -37.758721798836 OK ( 0.36 sec) C_tpss.inp -37.801438870459 OK ( 0.42 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/ATOM/regtest-2 (145 of 257) done in 64.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166135153 OK ( 1.73 sec) C4H10-qmmm-gauss-1.inp -27.99615935895864 OK ( 1.10 sec) C4H10-qmmm-gauss-2.inp -14.5644203759 OK ( 1.47 sec) C4H10-qmmm-gauss-3.inp -16.28646466218870 OK ( 2.69 sec) C4H10-qmmm-gauss-4.inp -14.20640099629950 OK ( 2.72 sec) C4H10-qmmm-gauss-5.inp -14.20640099629947 OK ( 2.75 sec) C4H10-qmmm-gauss-6.inp -14.20640099629962 OK ( 2.71 sec) C4H10-qmmm-gauss-7.inp -14.93841856898772 OK ( 2.71 sec) C4H10-qmmm-gauss-9.inp -14.5593809075 OK ( 1.49 sec) C4H10-qmmm-gauss-10.inp -58.7819435512 OK ( 1.69 sec) C4H10-qmmm-gauss-11.inp -69.4186451941 OK ( 3.57 sec) C11H24-qmmm-gauss-0.inp -27.4305594837 OK ( 3.51 sec) sio2-qmmm-gauss-1.inp -487.25602647620713 OK ( 3.07 sec) sio2-qmmm-gauss-2.inp -487.31898447629754 OK ( 3.18 sec) sio2-qmmm-gauss-3.inp -488.02714101493734 OK ( 1.80 sec) constr.inp -28.2314151412 OK ( 6.84 sec) C4H10-qmmm-gauss-12.inp -14.20640099629961 OK ( 2.52 sec) constr_hb_mm.inp -30.72831524242604 OK ( 4.79 sec) constr_hb_qm.inp -30.55019251857213 OK ( 4.92 sec) water_3_dist.inp -0.171314409831E+02 OK ( 1.94 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QMMM/QS/regtest-3 (143 of 257) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-sym-5 (162 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-gapw-3 (161 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557463640 OK ( 16.26 sec) H2O_ADMM_MP2.inp -17.098151921445197 OK ( 19.86 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-mp2-4 (152 of 257) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-ri-laplace-mp2 (163 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198121 OK ( 7.18 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522399 OK ( 6.67 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105474 OK ( 7.39 sec) CH4-BP-CAUCHY.inp -8.07859057522399 OK ( 6.64 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105474 OK ( 7.62 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554813 OK ( 9.05 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003344424 OK ( 8.45 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-admm-3 (148 of 257) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-pexsi (164 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-cdft-3 HeH-noconstraint.inp -3.01067446615057 OK ( 3.38 sec) HeH-cdft-state-1.inp 0.048406444556 OK ( 4.85 sec) HeH-cdft-state-2.inp 1.819391902440 OK ( 5.13 sec) HeH-mixed-cdft-1.inp 509.054275708691 OK ( 0.95 sec) HeH-mixed-cdft-2.inp 509.054275708691 OK ( 1.00 sec) HeH-mixed-cdft-3.inp 544.950180202973 OK ( 0.97 sec) HeH-mixed-cdft-11.inp 616.641603574225 OK ( 0.99 sec) HeH-mixed-cdft-4.inp -2.432588089626466 OK ( 1.29 sec) HeH-mixed-cdft-5.inp -2.432588089626466 OK ( 1.38 sec) HeH-mixed-cdft-6.inp -2.438344396867021 OK ( 4.69 sec) HeH-mixed-cdft-7.inp -2.438344396867021 OK ( 4.57 sec) HeH-mixed-cdft-12.inp -2.84548287253435 OK ( 1.03 sec) HeH-mixed-cdft-8.inp 509.054275708691 OK ( 1.46 sec) HeH-mixed-cdft-9.inp -2.432588089626467 OK ( 1.96 sec) HeH-mixed-cdft-10.inp -2.438344396866991 OK ( 6.59 sec) HeH-mixed-cdft-13.inp -2.84548287253435 OK ( 1.33 sec) HeH-mixed-cdft-14.inp -2.432588089626467 OK ( 2.04 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-cdft-3 (149 of 257) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-sym-1 (165 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.10 sec) c_27_CdSb.inp - OK ( 0.12 sec) c_27_Cementite.inp - OK ( 0.16 sec) c_27_CNCl.inp - OK ( 0.12 sec) c_27_Co2Si.inp - OK ( 0.16 sec) c_27_CrB.inp - OK ( 0.10 sec) c_27_Cu3Sb.inp - OK ( 0.12 sec) c_27_CuSbS2.inp - OK ( 0.17 sec) c_27_CuTe.inp - OK ( 0.10 sec) c_27_Fe2C.inp - OK ( 0.11 sec) c_27_FeB.inp - OK ( 0.13 sec) c_27_FeS2.inp - OK ( 0.12 sec) c_27_Ga3Pt5.inp - OK ( 0.13 sec) c_27_GeS.inp - OK ( 0.11 sec) c_27_gPu.inp - OK ( 0.09 sec) c_27_HgCl2.inp - OK ( 0.12 sec) c_27_I2.inp - OK ( 0.08 sec) c_27_KCNS.inp - OK ( 0.15 sec) c_27_MgB2C2.inp - OK ( 0.23 sec) c_27_MgB4.inp - OK ( 0.15 sec) c_27_MnP.inp - OK ( 0.12 sec) c_27_MoPt2.inp - OK ( 0.12 sec) c_27_PbCl2.inp - OK ( 0.12 sec) c_27_PtSn4.inp - OK ( 0.11 sec) c_27_ReSi2.inp - OK ( 0.12 sec) c_27_Sb2O3.inp - OK ( 0.15 sec) c_27_Sb2S3.inp - OK ( 0.15 sec) c_27_sGa.inp - OK ( 0.08 sec) c_27_SnS.inp - OK ( 0.11 sec) c_27_SSi2.inp - OK ( 0.12 sec) c_27_TiO2.inp - OK ( 0.17 sec) c_27_TiS2.inp - OK ( 0.12 sec) c_27_TlF.inp - OK ( 0.10 sec) c_28_aHg.inp - OK ( 0.08 sec) c_28_arsenic.inp - OK ( 0.08 sec) c_28_bPo.inp - OK ( 0.09 sec) c_28_CO.inp - OK ( 0.09 sec) c_28_corundum.inp - OK ( 0.14 sec) c_28_CoU.inp - OK ( 0.11 sec) c_28_CuPt.inp - OK ( 0.10 sec) c_28_Ga4Ni.inp - OK ( 0.14 sec) c_28_NH3.inp - OK ( 0.14 sec) c_28_NiSSb.inp - OK ( 0.16 sec) c_29_Al12W.inp - OK ( 0.15 sec) c_29_aN2.inp - OK ( 0.09 sec) c_29_BC8.inp - OK ( 0.10 sec) c_29_bixbyite.inp - OK ( 0.29 sec) c_29_SC16.inp - OK ( 0.14 sec) c_29_skutterudite.inp - OK ( 0.14 sec) c_2_aPu.inp - OK ( 0.13 sec) c_2_Cf.inp - OK ( 0.08 sec) c_2_P2I4.inp - OK ( 0.09 sec) c_31_aMn.inp - OK ( 0.23 sec) c_31_AsCu3S4.inp - OK ( 0.14 sec) c_31_C3Pu2.inp - OK ( 0.15 sec) c_31_cl16.inp - OK ( 0.10 sec) c_31_Cu5Zn8.inp - OK ( 0.17 sec) c_31_Fe4C.inp - OK ( 0.11 sec) c_31_MgAgAs.inp - OK ( 0.16 sec) c_31_MgSnCu4.inp - OK ( 0.15 sec) c_31_SiF4.inp - OK ( 0.11 sec) c_31_sulvanite.inp - OK ( 0.14 sec) c_31_zincblende.inp - OK ( 0.10 sec) c_32_Ag2O.inp - OK ( 0.11 sec) c_32_aPo.inp - OK ( 0.09 sec) c_32_aReO3.inp - OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-sym-3 (153 of 257) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-rpa-cubic-scaling (166 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.26 sec) wat_freq_norot.inp 1736.710173 OK ( 0.26 sec) wat_freq_freeze.inp -37.593284 OK ( 0.21 sec) wat_mode_sel.inp 3370.329819 NEW ( 0.21 sec) wat_mode_sel_range.inp 7.162315 NEW ( 0.21 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.69 sec) N3dye_geoopt.inp 0.5616272352 OK ( 26.66 sec) N3dye_vib_bfgs.inp 1503.824899 OK ( 4.82 sec) N3dye_vib_bfgs2.inp 1721.151837 OK ( 1.89 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.97 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.75 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.51 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 1.87 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.50 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-5-vib (156 of 257) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-cdft-4-3 (167 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679E+00 OK ( 18.34 sec) ch3.inp 2.83902801E+01 OK ( 10.84 sec) ch4-admm.inp -7.10694481E+00 OK ( 15.88 sec) h2o.inp 1.26297506E+01 OK ( 6.14 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-hfx-stress (157 of 257) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-1-2 (168 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731284321 OK ( 13.13 sec) H2_tz2p_lri_diag.inp -1.05776908391250 OK ( 4.22 sec) H2_tz2p_lri_ot.inp -1.10263848157979 OK ( 4.01 sec) O2_opt_lribas.inp 0.0001055025 OK ( 5.41 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 4.95 sec) O2_debug_ints.inp - OK ( 5.13 sec) H2O_lri_stress.inp -17.14960221353676 OK ( 4.40 sec) H2O_lri_inv_autoselect.inp -17.14529622380456 OK ( 2.15 sec) H2O_lri_shg.inp -10.25090613732856 OK ( 3.83 sec) H2O_lri_molopt.inp -17.16068966185353 OK ( 15.50 sec) H2O_lri_ppl.inp 0.00096169 OK ( 13.39 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-lrigpw (146 of 257) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-1-3 (169 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664192 OK ( 3.71 sec) c8_broy.inp -43.77621008751486 OK ( 3.80 sec) c8_broy_gop.inp -44.22132785405589 OK ( 7.08 sec) c8_broy_gapw.inp -41.31719460954871 OK ( 6.98 sec) c8_broy_gapw_gop.inp -41.82739236902520 OK ( 14.97 sec) Ne_nlcc_md.inp -70.15254024270205 OK ( 8.85 sec) c8_broy_elpa.inp -43.77621008751486 OK ( 3.65 sec) Ne_GAPW_nlcc_md.inp -70.17028025545557 OK ( 8.58 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-gpw-6-4 (154 of 257) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-rtp-2 (170 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/LIBTEST test_01.inp - OK ( 8.16 sec) test_02.inp - OK ( 1.85 sec) test_pw.inp - OK ( 0.37 sec) test_pw_02.inp - OK ( 0.09 sec) test_pw_03.inp - OK ( 0.05 sec) test_pw_04.inp - OK ( 1.53 sec) test_pw_05.inp - OK ( 0.05 sec) test_cp_fm_gemm_01.inp - OK ( 0.65 sec) test_cp_fm_gemm_02.inp - OK ( 0.34 sec) eig.inp - OK ( 0.07 sec) dbcsr_mm_blas.inp - OK ( 0.10 sec) dbcsr_multistack.inp - OK ( 0.25 sec) dbcsr_types.inp - OK ( 0.29 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.49 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.48 sec) dbcsr_blocks_03.inp 21561533688.640671 OK ( 0.45 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.48 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.44 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.30 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.33 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.32 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.28 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.28 sec) dbcsr_io_1.inp - OK ( 0.13 sec) dbcsr_order_N.inp 1910924.8949438382 OK ( 5.56 sec) test_eri_mme_accuracy.inp - OK ( 2.78 sec) test_eri_mme_accuracy_longrange.inp - OK ( 3.27 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 2.87 sec) test_eri_mme_performance.inp - OK ( 5.70 sec) test_minimax.inp - OK ( 1.33 sec) test_shg_integrals_01.inp - OK ( 4.00 sec) test_shg_integrals_02.inp - OK ( 1.80 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/LIBTEST (155 of 257) done in 71.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920483377 OK ( 11.38 sec) RI_laplace_MP2_CH3.inp -7.261764758834911 OK ( 13.28 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732493406 OK ( 13.22 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-ri-laplace-mp2 (163 of 257) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-gpw-6-3 (171 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-15 (172 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.35 sec) c_32_B6Cu.inp - OK ( 0.12 sec) c_32_BaHg11.inp - OK ( 0.18 sec) c_32_bcc.inp - OK ( 0.12 sec) c_32_bcristobalite.inp - OK ( 0.22 sec) c_32_Ca33Ge.inp - OK ( 0.22 sec) c_32_Ca7Ge.inp - OK ( 0.35 sec) c_32_causterite.inp - OK ( 0.27 sec) c_32_cferrite.inp - OK ( 0.72 sec) c_32_Cr23C6.inp - OK ( 0.63 sec) c_32_Cr3Si.inp - OK ( 0.13 sec) c_32_CsCl.inp - OK ( 0.12 sec) c_32_Cu2Mg.inp - OK ( 0.23 sec) c_32_Cu3Au.inp - OK ( 0.13 sec) c_32_diamond.inp - OK ( 0.17 sec) c_32_F3W3C.inp - OK ( 0.42 sec) c_32_fcc.inp - OK ( 0.18 sec) c_32_ferrite.inp - OK ( 0.27 sec) c_32_fluorite.inp - OK ( 0.27 sec) c_32_Ga4Ni3.inp - OK ( 0.35 sec) c_32_hausterite.inp - OK ( 0.26 sec) c_32_Heusler.inp - OK ( 0.39 sec) c_32_hferrite16.inp - OK ( 0.23 sec) c_32_hferrite54.inp - OK ( 0.32 sec) c_32_La2O3.inp - OK ( 0.15 sec) c_32_NaCl.inp - OK ( 0.29 sec) c_32_NbO.inp - OK ( 0.12 sec) c_32_NiTi2.inp - OK ( 0.30 sec) c_32_Pt3O4.inp - OK ( 0.14 sec) c_32_Sb2Tl7.inp - OK ( 0.20 sec) c_32_Si34.inp - OK ( 0.32 sec) c_32_Si46.inp - OK ( 0.27 sec) c_32_spinel.inp - OK ( 0.30 sec) c_32_UB12.inp - OK ( 0.26 sec) c_3_Te.inp - OK ( 0.07 sec) c_4_PbZrO3.inp - OK ( 0.12 sec) c_5_AgAuTe4.inp - OK ( 0.13 sec) c_5_AlCl3.inp - OK ( 0.11 sec) c_5_AsCu3S4.inp - OK ( 0.17 sec) c_5_aSe.inp - OK ( 0.20 sec) c_5_AsGa.inp - OK ( 0.10 sec) c_5_AsK3S4.inp - OK ( 0.19 sec) c_5_Au5Mn2.inp - OK ( 0.11 sec) c_5_AuTe2.inp - OK ( 0.13 sec) c_5_B2Pd5.inp - OK ( 0.14 sec) c_5_bSe.inp - OK ( 0.12 sec) c_5_CdTe.inp - OK ( 0.09 sec) c_5_CeNiC2.inp - OK ( 0.12 sec) c_5_CuO.inp - OK ( 0.10 sec) c_5_FeCaSi2O6.inp - OK ( 0.20 sec) c_5_GeS2.inp - OK ( 0.13 sec) c_5_HgBr2.inp - OK ( 0.10 sec) c_5_KClO3.inp - OK ( 0.12 sec) c_5_NiTi.inp - OK ( 0.11 sec) c_5_O2.inp - OK ( 0.07 sec) c_5_P84.inp - OK ( 0.56 sec) c_5_PdSn2.inp - OK ( 0.11 sec) c_5_Pu.inp - OK ( 0.10 sec) c_5_ZrO2.inp - OK ( 0.11 sec) c_7_AgZn.inp - OK ( 0.10 sec) c_7_BiI3.inp - OK ( 0.10 sec) c_7_cubane.inp - OK ( 0.14 sec) c_7_FeTiO3.inp - OK ( 0.14 sec) c_7_PdAl.inp - OK ( 0.21 sec) c_8_AlF3.inp - OK ( 0.11 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-sym-4 (159 of 257) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-hybrid-2 (173 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.11 sec) c_17_rutile.inp - OK ( 0.10 sec) c_17_sCrFe.inp - OK ( 0.35 sec) c_17_SeTl.inp - OK ( 0.12 sec) c_17_Si2U3.inp - OK ( 0.12 sec) c_17_SiU3.inp - OK ( 0.11 sec) c_17_TCC.inp - OK ( 0.10 sec) c_17_ThH2.inp - OK ( 0.10 sec) c_17_V4Zn5.inp - OK ( 0.15 sec) c_17_zircon.inp - OK ( 0.18 sec) c_1_AsKSe2.inp - OK ( 0.15 sec) c_1_FeS2.inp - OK ( 0.14 sec) c_21_bainite.inp - OK ( 0.12 sec) c_21_bquartz.inp - OK ( 0.12 sec) c_21_CrSi2.inp - OK ( 0.11 sec) c_21_Mg2Ni.inp - OK ( 0.14 sec) c_22_Al5C3N.inp - OK ( 0.17 sec) c_22_bgraphite.inp - OK ( 0.09 sec) c_22_BN.inp - OK ( 0.10 sec) c_22_moissanite4.inp - OK ( 0.10 sec) c_22_moissanite6.inp - OK ( 0.14 sec) c_22_wurzite.inp - OK ( 0.09 sec) c_23_calcite.inp - OK ( 0.11 sec) c_23_Fe2P.inp - OK ( 0.13 sec) c_23_KAgCN2.inp - OK ( 0.21 sec) c_24_aLa.inp - OK ( 0.09 sec) c_24_AlB4Mg.inp - OK ( 0.14 sec) c_24_AlCCr2.inp - OK ( 0.13 sec) c_24_AlN3Ti4.inp - OK ( 0.16 sec) c_24_AsTi.inp - OK ( 0.12 sec) c_24_BNk.inp - OK ( 0.10 sec) c_24_CaCu5.inp - OK ( 0.10 sec) c_24_CaIn2.inp - OK ( 0.09 sec) c_24_CMo.inp - OK ( 0.14 sec) c_24_CoSn.inp - OK ( 0.11 sec) c_24_Ctb.inp - OK ( 0.11 sec) c_24_Cu2Te.inp - OK ( 0.10 sec) c_24_CuS.inp - OK ( 0.14 sec) c_24_graphite.inp - OK ( 0.07 sec) c_24_hcpA3.inp - OK ( 0.07 sec) c_24_idealo.inp - OK ( 0.11 sec) c_24_InNi2.inp - OK ( 0.11 sec) c_24_lavesC14.inp - OK ( 0.11 sec) c_24_lavesC36.inp - OK ( 0.17 sec) c_24_Li3N.inp - OK ( 0.10 sec) c_24_LiBC.inp - OK ( 0.12 sec) c_24_londsalite.inp - OK ( 0.10 sec) c_24_MoS2.inp - OK ( 0.11 sec) c_24_Na3As.inp - OK ( 0.11 sec) c_24_Ni3Sn.inp - OK ( 0.11 sec) c_24_NiAs.inp - OK ( 0.11 sec) c_24_sHex.inp - OK ( 0.08 sec) c_24_tridymite.inp - OK ( 0.13 sec) c_24_W2B5.inp - OK ( 0.15 sec) c_25_AgAuSe.inp - OK ( 0.13 sec) c_25_AlPS4.inp - OK ( 0.15 sec) c_25_BaS3.inp - OK ( 0.12 sec) c_27_aIrV.inp - OK ( 0.11 sec) c_27_aNp.inp - OK ( 0.12 sec) c_27_aS.inp - OK ( 0.16 sec) c_27_aU.inp - OK ( 0.09 sec) c_27_bP.inp - OK ( 0.08 sec) c_27_C3Cr7.inp - OK ( 0.28 sec) c_27_CaCl2.inp - OK ( 0.10 sec) c_27_CaTiO3.inp - OK ( 0.19 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-sym-2 (160 of 257) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-dm-ls-scf-2 (174 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38599912232355 OK ( 13.29 sec) 2H2O_dpa_2.inp -34.38595038936219 OK ( 13.55 sec) 2H2O_dpa_3.inp -34.38555850098564 OK ( 14.25 sec) 2H2O_dpa_4.inp -34.32111661939818 OK ( 13.64 sec) 2H2O_dpa_5.inp -34.38555823539944 OK ( 21.73 sec) 2H2O_dpa_6.inp -34.32111650818851 OK ( 20.43 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-lrigpw-2 (147 of 257) done in 102.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-cdft-4-2 (175 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.12 sec) c_8_Fe2P.inp - OK ( 0.14 sec) c_8_gSe.inp - OK ( 0.07 sec) c_8_Ni3S2.inp - OK ( 0.10 sec) c_9_LiNbO3.inp - OK ( 0.13 sec) c_9_moissanite.inp - OK ( 0.13 sec) c_9_NiS.inp - OK ( 0.12 sec) c_s24_CrCl3.inp - OK ( 0.19 sec) G_C1.inp - OK ( 0.10 sec) G_C2h.inp - OK ( 0.07 sec) G_C2.inp - OK ( 0.07 sec) G_C2v.inp - OK ( 0.08 sec) G_C3h.inp - OK ( 0.09 sec) G_C3.inp - OK ( 0.08 sec) G_C3v.inp - OK ( 0.09 sec) G_C4h.inp - OK ( 0.08 sec) G_C4.inp - OK ( 0.08 sec) G_C4v.inp - OK ( 0.08 sec) G_C5h.inp - OK ( 0.07 sec) G_C5.inp - OK ( 0.07 sec) G_C5v.inp - OK ( 0.08 sec) G_C6h.inp - OK ( 0.07 sec) G_C6.inp - OK ( 0.07 sec) G_C6v.inp - OK ( 0.08 sec) G_C7h.inp - OK ( 0.08 sec) G_C7.inp - OK ( 0.09 sec) G_C7v.inp - OK ( 0.07 sec) G_C8h.inp - OK ( 0.09 sec) G_C8.inp - OK ( 0.08 sec) G_C8v.inp - OK ( 0.07 sec) G_Ci.inp - OK ( 0.09 sec) G_Cinfv.inp - OK ( 0.08 sec) G_Cs.inp - OK ( 0.07 sec) G_D2d.inp - OK ( 0.07 sec) G_D2h.inp - OK ( 0.07 sec) G_D2.inp - OK ( 0.07 sec) G_D3d.inp - OK ( 0.07 sec) G_D3h.inp - OK ( 0.07 sec) G_D3.inp - OK ( 0.07 sec) G_D4d.inp - OK ( 0.08 sec) G_D4h.inp - OK ( 0.07 sec) G_D4.inp - OK ( 0.06 sec) G_D5d.inp - OK ( 0.07 sec) G_D5h.inp - OK ( 0.08 sec) G_D5.inp - OK ( 0.07 sec) G_D6d.inp - OK ( 0.07 sec) G_D6h.inp - OK ( 0.07 sec) G_D6.inp - OK ( 0.07 sec) G_D7d.inp - OK ( 0.08 sec) G_D7h.inp - OK ( 0.07 sec) G_D7.inp - OK ( 0.07 sec) G_D8d.inp - OK ( 0.07 sec) G_D8h.inp - OK ( 0.08 sec) G_D8.inp - OK ( 0.07 sec) G_Dinfh.inp - OK ( 0.08 sec) G_Ih.inp - OK ( 0.07 sec) G_I.inp - OK ( 0.15 sec) G_Kh.inp - OK ( 0.05 sec) G_Oh.inp - OK ( 0.07 sec) G_O.inp - OK ( 0.10 sec) G_S4.inp - OK ( 0.07 sec) G_S6.inp - OK ( 0.09 sec) G_S8.inp - OK ( 0.06 sec) G_Td.inp - OK ( 0.07 sec) G_Th.inp - OK ( 0.07 sec) G_T.inp - OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-sym-5 (162 of 257) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/DFTB/regtest-nonscc (176 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-gw-cubic G0W0_H2O_PBE0.inp 16.66 OK ( 9.70 sec) G0W0_H2O_PBE_periodic.inp 16.42 OK ( 23.11 sec) G0W0_OH_PBE.inp 11.65 OK ( 17.62 sec) G0W0_kpoints_H2O.inp 15.20 OK ( 14.38 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 5.42 sec) G0W0_OH_PBE_svd.inp 11.65 OK ( 16.45 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-gw-cubic (150 of 257) done in 97.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-2 (177 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.12 sec) c_10_Al3Ni2.inp - OK ( 0.11 sec) c_10_aSm.inp - OK ( 0.08 sec) c_10_BaPtSb.inp - OK ( 0.11 sec) c_10_bB.inp - OK ( 0.72 sec) c_10_Bi2Te3.inp - OK ( 0.10 sec) c_10_bO2.inp - OK ( 0.07 sec) c_10_CaC6.inp - OK ( 0.11 sec) c_10_caswellsiverite.inp - OK ( 0.12 sec) c_10_Fe7W6.inp - OK ( 0.16 sec) c_10_H3Ho.inp - OK ( 0.17 sec) c_10_hgraphite.inp - OK ( 0.09 sec) c_10_LiNbO3.inp - OK ( 0.14 sec) c_10_Mo2B5.inp - OK ( 0.14 sec) c_10_omega.inp - OK ( 0.11 sec) c_10_WC.inp - OK ( 0.10 sec) c_12_Al2CdS4.inp - OK ( 0.12 sec) c_12_BPO4.inp - OK ( 0.13 sec) c_13_MoNi4.inp - OK ( 0.12 sec) c_13_PdS.inp - OK ( 0.14 sec) c_13_Te4Ti5.inp - OK ( 0.10 sec) c_14_cristaobalite.inp - OK ( 0.12 sec) c_14_keatite.inp - OK ( 0.21 sec) c_14_ST12.inp - OK ( 0.11 sec) c_15_BaS3.inp - OK ( 0.10 sec) c_15_chalcopyrite.inp - OK ( 0.13 sec) c_15_PZT.inp - OK ( 0.12 sec) c_15_stannite.inp - OK ( 0.14 sec) c_17_Al2Cu.inp - OK ( 0.11 sec) c_17_Al3Ti.inp - OK ( 0.10 sec) c_17_Al3Zr.inp - OK ( 0.12 sec) c_17_Al4Ba.inp - OK ( 0.11 sec) c_17_anatase.inp - OK ( 0.11 sec) c_17_aPa.inp - OK ( 0.08 sec) c_17_AsCuSiZr.inp - OK ( 0.17 sec) c_17_AuCu.inp - OK ( 0.10 sec) c_17_B50.inp - OK ( 0.32 sec) c_17_bBeO.inp - OK ( 0.12 sec) c_17_BCT5Si.inp - OK ( 0.08 sec) c_17_bNp.inp - OK ( 0.08 sec) c_17_bSn.inp - OK ( 0.08 sec) c_17_bU.inp - OK ( 0.12 sec) c_17_Cu2Sb.inp - OK ( 0.11 sec) c_17_CuTi3.inp - OK ( 0.10 sec) c_17_Ga2Hf.inp - OK ( 0.12 sec) c_17_gCuTi.inp - OK ( 0.10 sec) c_17_HoCoGa5.inp - OK ( 0.11 sec) c_17_In2S3.inp - OK ( 0.20 sec) c_17_In.inp - OK ( 0.08 sec) c_17_Ir3Si.inp - OK ( 0.12 sec) c_17_Mn12Th.inp - OK ( 0.16 sec) c_17_Mn3O4.inp - OK ( 0.14 sec) c_17_MoB.inp - OK ( 0.12 sec) c_17_MoSi2.inp - OK ( 0.12 sec) c_17_N2.inp - OK ( 0.08 sec) c_17_NbNi8.inp - OK ( 0.14 sec) c_17_NbP.inp - OK ( 0.12 sec) c_17_PbO.inp - OK ( 0.08 sec) c_17_PPr4.inp - OK ( 0.31 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-sym-1 (165 of 257) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/SE/regtest-4 (178 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246289275 OK ( 11.29 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246289275 OK ( 11.72 sec) CH3-BP-NONE.inp -7.36784986949235 OK ( 11.68 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794174099 OK ( 12.76 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636704028 OK ( 10.83 sec) CH3-BP-NO_CORR_GAPW.inp -38.83876742761596 OK ( 18.03 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 8.74 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-admm-1 (158 of 257) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-nmr-5 (179 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-gapw-3 CO.inp -113.27555193628820 OK ( 9.66 sec) CO_xastpxhh.inp -103.60211898341124 OK ( 25.01 sec) CO_xastpval.inp -113.27555193676055 OK ( 1.65 sec) CO_xastpxhh_loclist.inp -89.94440214385902 OK ( 5.75 sec) CO_xes_core1homo0.inp -112.77416154443648 OK ( 11.77 sec) CO_xes_core0.5.inp -103.51266887220230 OK ( 23.53 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-gapw-3 (161 of 257) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QMMM/QS/regtest-shell-pol (180 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615057 OK ( 3.49 sec) HeH-cdft-newton-fd1.inp -2.432124886343686 OK ( 12.64 sec) HeH-cdft-md-newton-1-1.inp -2.438122049285949 OK ( 7.17 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661488723 OK ( 7.43 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661488723 OK ( 7.59 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966301737 OK ( 9.12 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-cdft-4-3 (167 of 257) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-stress (181 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.60 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.93 sec) H+.inp 0.016349647995117 OK ( 0.67 sec) ef.inp 0.000237442973528 OK ( 0.06 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.41 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.14 sec) multipole_charge.inp -15.287642442896628 OK ( 0.09 sec) multipole_charge_check.inp -15.287641646632403 OK ( 0.10 sec) multipole_charge2.inp 6.596674009793626 OK ( 0.04 sec) multipole_charge3.inp 2.733060249900690 OK ( 0.04 sec) multipole_charge_dipole.inp -0.075070707584016 OK ( 0.05 sec) multipole_charge_quadrupole.inp -0.075069611498002 OK ( 0.05 sec) multipole_dipole.inp -0.010818588952921 OK ( 0.05 sec) multipole_dipole_quadrupole.inp -0.002019442612467 OK ( 0.05 sec) multipole_quadrupole.inp -0.001005395772078 OK ( 0.06 sec) multipole_zero.inp 0.113890035603410 OK ( 0.07 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 2.73 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 2.57 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855519 OK ( 1.72 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717433 OK ( 4.70 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400947 OK ( 2.17 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 1.91 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783028 OK ( 4.33 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514104731 OK ( 6.97 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.40 sec) multipole_charge.dbg_f_real.inp -0.445548301020569 OK ( 1.27 sec) multipole_charge.dbg_f_rec.inp -0.448621623307337 OK ( 0.41 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-1-3 (169 of 257) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-hirshfeld (182 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 1.66 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 1.68 sec) water_3_dist.inp -0.146090953012E-03 OK ( 1.62 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.44 sec) water_hbonds_dist.inp 0.757996144597E-04 OK ( 1.62 sec) ethene.inp 0.300193181240E-02 OK ( 0.62 sec) butane.inp 0.465913117368E-01 OK ( 2.09 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.56 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.71 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 1.62 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.66 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.51 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.54 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.59 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.47 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.28 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.59 sec) h2po4.inp -0.793833783008E+01 OK ( 0.97 sec) multi_psf.inp -0.379512460146E+01 OK ( 3.01 sec) multi_frag.inp -0.417322869047E+01 OK ( 7.50 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 3.29 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.33 sec) water_intern.inp 0.326709021725E-02 OK ( 0.18 sec) argon_msst.inp 0.400621469680E+03 OK ( 0.28 sec) argon_msst_damped.inp 0.393987889378E+03 OK ( 0.30 sec) h2.inp 0.0031286159 OK ( 0.06 sec) h2_parse.inp 0.0031286159 OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-1-2 (168 of 257) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QMMM/QS/regtest-image (183 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2148550557 OK ( 8.96 sec) si8_lsd_broy_wc_list.inp 992.1692766953 OK ( 9.13 sec) si8_lsd_broy_wc_list_rst.inp 991.9475503408 OK ( 8.92 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 8.67 sec) c8_kerker.inp -44.11857062837854 OK ( 2.11 sec) c8_pmix.inp -43.56688833744322 OK ( 2.08 sec) c8_pmix_gapw.inp -41.11266625407768 OK ( 3.70 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-gpw-6-3 (171 of 257) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/NEB/regtest-4 (184 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581175 OK ( 4.27 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728479 OK ( 7.16 sec) CH3-hybrid-handh-lsd.inp -39.50416074421538 OK ( 6.13 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535736 OK ( 5.93 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303387 OK ( 6.25 sec) NE-hybrid-HSE03-lda.inp -128.91384797313992 OK ( 5.62 sec) NE-hybrid-HSE06-lda.inp -128.80112152310460 OK ( 5.23 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-hybrid-2 (173 of 257) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-meta (185 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 2.52 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 3.58 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 2.73 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 2.33 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 2.41 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 2.69 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 1.35 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 2.35 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 1.01 sec) H2-rtp-efield.inp -0.82968796540245 OK ( 3.67 sec) H2-emd-efield.inp -0.894866854822E+00 OK ( 4.91 sec) H2-emd-efield-ramp.inp -0.886674608725E+00 OK ( 4.86 sec) H2-emd-efield-custom.inp -0.902238072010E+00 OK ( 4.48 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349550 OK ( 2.29 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701468095 OK ( 8.03 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-rtp-2 (170 of 257) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-mp2-2 (186 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.16 sec) ch2o-2.inp -5.82159061359820 OK ( 0.30 sec) ch2o-3.inp -5.81373413468792 OK ( 0.32 sec) ch2o-r.inp -5.81373413468792 OK ( 0.33 sec) h2-1.inp -0.70875565358819 OK ( 0.12 sec) h2-2.inp -0.70875565358819 OK ( 0.12 sec) h2-3.inp -0.70875565358819 OK ( 0.11 sec) h2-4.inp -0.71042952969307 OK ( 0.30 sec) h2o-32_1.inp -131.08636939008781 OK ( 1.14 sec) h2o-32_2.inp -131.07999691054354 OK ( 1.06 sec) h2o-32_3.inp -131.07520911566397 OK ( 0.78 sec) h2o-32_4.inp -131.07520911521172 OK ( 4.50 sec) MoS.inp -2.99616182900092 OK ( 0.46 sec) n2.inp -4.86560729572790 OK ( 1.77 sec) s2.inp -4.83731808711857 OK ( 0.50 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.18 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.43 sec) h2o-32_atprop.inp -131.08636939008781 OK ( 1.32 sec) co2_1.inp -8.55586246566685 OK ( 0.16 sec) co2_2.inp -8.55586246566685 OK ( 0.15 sec) co2_3.inp -8.55586246566685 OK ( 0.16 sec) si_kp1.inp -10.06358203475393 OK ( 1.87 sec) si_kp2.inp - OK ( 12.23 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/DFTB/regtest-nonscc (176 of 257) done in 48.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615057 OK ( 3.45 sec) HeH-cdft-newton-fd1backward.inp -2.80099354702809 OK ( 3.42 sec) HeH-cdft-newton-fd2.inp -2.71319815121277 OK ( 4.13 sec) HeH-cdft-newton-fd1central.inp -2.76357529775791 OK ( 4.29 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852916375212 OK ( 11.20 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516497 OK ( 2.42 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211831965464 OK ( 14.03 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-cdft-4-2 (175 of 257) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-gpw-2-1 (188 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977748 OK ( 0.88 sec) ace_ala_nme_pm6_01.inp -67.527159993652504 OK ( 3.20 sec) ace_ala_nme_pm6_02.inp -67.527159993652958 OK ( 3.38 sec) ace_ala_nme_pm6_03.inp -67.527159993652958 OK ( 3.36 sec) ace_ala_nme_pm6_04.inp -67.527160019357098 OK ( 2.24 sec) ace_ala_nme_pm6_05.inp -67.527160019357098 OK ( 2.33 sec) ace_ala_nme_pm6_06.inp -67.527160019357098 OK ( 2.30 sec) ace_ala_nme_pm6_07.inp -67.527159822622934 OK ( 3.03 sec) ace_ala_nme_pm6_08.inp -67.527159402693314 OK ( 3.27 sec) ace_ala_nme_pm6_09.inp -67.527159402693314 OK ( 3.32 sec) ace_ala_nme_pm6_10.inp -67.527164714465016 OK ( 2.25 sec) ace_ala_nme_pm6_11.inp -67.527159837484305 OK ( 2.25 sec) ace_ala_nme_pm6_12.inp -67.527159837484305 OK ( 2.46 sec) H2O-32-dftb-trs4.inp -32.574186126112359 OK ( 0.61 sec) H2O-32-dftb-ls-5.inp -65.156508922081997 OK ( 0.94 sec) H2O-32-dftb-ls-6.inp -65.156509160977748 OK ( 0.93 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-dm-ls-scf-2 (174 of 257) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-dft-vdw-corr-1 (189 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-pexsi test_pexsi_md.inp -17.161733576721218 OK ( 13.08 sec) test_pexsi.inp -103.006481136691974 OK ( 8.27 sec) test_entropic_pexsi.inp -31.161826984867513 OK ( 21.23 sec) rho_mixing_pexsi.inp -43.839713739194828 OK ( 36.43 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-pexsi (164 of 257) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QMMM/DFTB/regtest (190 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-ot-refine-2 (187 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.45 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.51 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.48 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.15 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.20 sec) H2O-32_SPME_res_2.inp -0.589934803323E+00 OK ( 0.19 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.20 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.19 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.47 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.20 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.62 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.21 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.22 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.45 sec) water_IPBV.inp -0.774426618559E+01 OK ( 1.04 sec) water_IPBV_flex.inp -0.642809999235E+01 OK ( 0.92 sec) sod.inp 0.119421504330E+02 OK ( 0.54 sec) sod2.inp 0.119421504330E+02 OK ( 0.58 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 1.40 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 1.41 sec) nacl_wat.inp -0.911029622425E+01 OK ( 3.09 sec) H2O-ST_debug.inp 0.0000019781 OK ( 6.08 sec) H2O-32_SPME_fixed_clv.inp -0.802202744327E-04 OK ( 0.57 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.53 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 5.89 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 6.19 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 1.12 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-2 (177 of 257) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QMMM/xTB/regtest (191 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429728168 OK ( 18.28 sec) input_shell.inp -178.836492433272440 OK ( 18.53 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QMMM/QS/regtest-shell-pol (180 of 257) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-gpw-9 (192 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.432173E-02 OK ( 4.91 sec) LiH-stress-lda-uks.inp -5.413E-02 OK ( 7.48 sec) LiH-stress-pbe-rks.inp 3.105924E-01 OK ( 6.84 sec) LiH-stress-pbe-uks.inp 1.151E-01 OK ( 12.74 sec) SiC-stress-pbe-nlcc.inp -1.846324E+01 OK ( 5.55 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-stress (181 of 257) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QMMM/QS/regtest-gapw (193 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260921 OK ( 3.23 sec) 2gly_IT-NEB-CV.inp -1.78745287530450 OK ( 5.46 sec) 2gly_IT-NEB-CV-res.inp -1.79824935465191 OK ( 2.19 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379294928260 OK ( 7.95 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84482843682127 OK ( 7.18 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/NEB/regtest-4 (184 of 257) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-cdft-4-1 (194 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641576940 OK ( 0.76 sec) htest_2.inp -17.14603641576940 OK ( 0.73 sec) htest_3.inp -17.14603641576940 OK ( 0.90 sec) htest_4.inp -17.14603641576940 OK ( 0.83 sec) htest_5.inp -17.14603641576940 OK ( 0.78 sec) htest_6.inp -17.14603641576940 OK ( 1.01 sec) htest_7.inp -17.13771713040772 OK ( 1.02 sec) htest_8.inp -17.13771713040772 OK ( 1.07 sec) htest_9.inp -17.13771713040772 OK ( 1.32 sec) hlsd_1.inp -16.81101156919300 OK ( 1.37 sec) hlsd_2.inp -16.81101156919300 OK ( 1.88 sec) hlsd_3.inp -16.81101156919300 OK ( 1.49 sec) hlsd_4.inp -16.81101156919300 OK ( 1.50 sec) hlsd_5.inp -16.81101156919300 OK ( 1.65 sec) hlsd_6.inp -16.80070757657563 OK ( 2.02 sec) hlsd_7.inp -16.80070757657563 OK ( 1.97 sec) hlsd_8.inp -16.80070757657563 OK ( 2.37 sec) hlsd_9.inp -16.80070757657563 OK ( 2.31 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-hirshfeld (182 of 257) done in 41.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 5.05 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 5.11 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 3.60 sec) o2-gapw-uks-1.inp 0.754484E+03 OK ( 12.79 sec) o2-gapw-uks-3.inp 0.106838E+04 OK ( 12.69 sec) o2-gapw-uks-4.inp 0.766186E+03 OK ( 8.51 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-nmr-5 (179 of 257) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/TMC/regtest (196 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QMMM/QS/regtest-4 (195 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/SE/regtest-4 4ring1.inp -596.99320472442491 OK ( 5.37 sec) 4ring2.inp -596.99253708454864 OK ( 5.14 sec) 5ring1.inp -747.21035426292201 OK ( 5.04 sec) 5ring2.inp -747.21035426292167 OK ( 4.95 sec) 5ring3.inp -747.20965558441219 OK ( 5.00 sec) 6ring1.inp -896.90110401255515 OK ( 4.89 sec) 6ring2.inp -896.90118006226976 OK ( 4.70 sec) 6ring3.inp -896.90058084917337 OK ( 4.86 sec) 6ring4.inp -896.90057395780821 OK ( 4.83 sec) 6ring5.inp -896.90289396066873 OK ( 4.85 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/SE/regtest-4 (178 of 257) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-1-1 (197 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976103 OK ( 7.70 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976103 OK ( 8.12 sec) Cu-H2-qmmm-image-2.inp -1.15440438006408 OK ( 7.80 sec) Cu-H2-qmmm-image-3.inp -1.11673069976121 OK ( 12.93 sec) Cu-H2-qmmm-image-4.inp -1.11520145054302 OK ( 2.89 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QMMM/QS/regtest-image (183 of 257) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-chi-1 (198 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693329 OK ( 0.23 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.25 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.25 sec) wdimmc_nonscc.inp -4.10169797261566 OK ( 0.24 sec) epc_1.inp -4.07357205844602 OK ( 0.31 sec) epc_2.inp -4.07355023693329 OK ( 0.23 sec) epc_3.inp -4.10500910796087 OK ( 0.29 sec) epc_4.inp -4.07358020377115 OK ( 0.38 sec) fdeb_1.inp - OK ( 2.46 sec) fdeb_2.inp - OK ( 2.54 sec) fdeb_3.inp - OK ( 2.40 sec) fdeb_4.inp - OK ( 2.96 sec) fdeb_5.inp - OK ( 2.53 sec) fdeb_6.inp - OK ( 2.89 sec) fdeb_7.inp - OK ( 3.74 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QMMM/DFTB/regtest (190 of 257) done in 35.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117666934 OK ( 0.67 sec) h2o_ot_chol_diis_1.inp -17.13847256793132 OK ( 0.75 sec) h2o_ot_lwdn_1.inp -17.09607220195587 OK ( 0.67 sec) h2o_ot_lwdn_diis_1.inp -17.13832134599279 OK ( 0.77 sec) o2_ot_chol_1.inp -31.70785812512161 OK ( 0.88 sec) o2_ot_chol_diis_1.inp -31.82229826057909 OK ( 1.01 sec) o2_ot_lwdn_1.inp -31.70373819277020 OK ( 0.86 sec) o2_ot_lwdn_diis_1.inp -31.81621403028390 OK ( 0.99 sec) h2o_ot_precond_2.inp -15.99989407894976 OK ( 0.35 sec) h2o_ot_precond_3.inp -15.99989407894976 OK ( 0.34 sec) h2o_ot_precond_5.inp -15.99918948158304 OK ( 0.35 sec) h2o_ot_precond_6.inp -15.99918948158304 OK ( 0.36 sec) h2o_ot_precond_7.inp -15.97103079410608 OK ( 0.36 sec) h2o_ot_precond_8.inp -15.97103079410608 OK ( 0.37 sec) h2o_ot_precond_10.inp -16.03148125381918 OK ( 0.37 sec) h2o_ot_precond_11.inp -16.03148125381918 OK ( 0.36 sec) no_ot_precond_2.inp -24.42342773825242 OK ( 0.47 sec) no_ot_precond_3.inp -24.42342773825242 OK ( 0.47 sec) no_ot_precond_5.inp -24.52785846603321 OK ( 0.52 sec) no_ot_precond_6.inp -24.52785846603321 OK ( 0.53 sec) no_ot_precond_7.inp -24.50843741738434 OK ( 0.56 sec) no_ot_precond_8.inp -24.50843741738434 OK ( 0.56 sec) no_ot_precond_10.inp -24.51330398784122 OK ( 0.53 sec) no_ot_precond_11.inp -24.51330398784122 OK ( 0.53 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-ot-refine-2 (187 of 257) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-14 (199 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.86 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.80 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.75 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.76 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.78 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.81 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.83 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.83 sec) fixed_points.inp 17.200199874623529 OK ( 0.04 sec) mtd_test0.inp -0.752844452888E-02 OK ( 14.55 sec) mtd_test0_hill.inp -0.827793953458E-02 OK ( 14.49 sec) mtd_test0_cuthill.inp -0.876148634878E-02 OK ( 14.82 sec) mtd_test0_hillslow.inp -0.975271933341E-02 OK ( 14.92 sec) mtd_test0_cuthillslow.inp -0.980794744892E-02 OK ( 14.65 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-15 (172 of 257) done in 91.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.541352 OK ( 9.81 sec) H2-vib_tc.inp -5.75138548 OK ( 9.90 sec) H2O-2.inp -17.14619644954590 OK ( 1.74 sec) H2O-3.inp -17.14553123459409 OK ( 1.87 sec) H2O-4.inp -17.14677584574921 OK ( 1.80 sec) ZrO.inp -62.20520122489679 OK ( 1.11 sec) Ar-12.inp -21.04251999575906 OK ( 1.61 sec) Ar-13.inp -21.12624107439710 OK ( 1.49 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-gpw-2-1 (188 of 257) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-cdft-1 (202 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-10 (200 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-ot-refine (201 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612482376 OK ( 20.78 sec) H2O-02.inp -17.157097357547695 OK ( 17.31 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-mp2-2 (186 of 257) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QMMM/SE/regtest_2 (203 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052094001 OK ( 5.14 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.60 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.19 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.20 sec) dftd2_t4.inp -0.02785607360072 OK ( 3.23 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.67 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.34 sec) dftd3_t3.inp -0.00021588485204 OK ( 1.03 sec) dftd3src1.inp -0.02610167828267 OK ( 5.94 sec) dftd3src2.inp -0.01190472609911 OK ( 15.73 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-dft-vdw-corr-1 (189 of 257) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-mp2-1 (204 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390000E+02 OK ( 36.86 sec) acid_water_meta.inp -79.84585655592824 OK ( 7.27 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-meta (185 of 257) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-gapw-2 (205 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.40 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.40 sec) wdimmc_scc.inp -5.76659939309740 OK ( 0.44 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 0.39 sec) epc_1.inp -5.77019903377017 OK ( 0.44 sec) epc_2.inp -5.77017237051011 OK ( 0.37 sec) epc_3.inp -5.77019903377017 OK ( 0.43 sec) epc_4.inp -5.77021119370205 OK ( 0.53 sec) fdeb_1.inp - OK ( 2.72 sec) fdeb_2.inp - OK ( 2.67 sec) fdeb_3.inp - OK ( 2.47 sec) fdeb_4.inp - OK ( 3.10 sec) fdeb_5.inp - OK ( 2.30 sec) fdeb_6.inp - OK ( 2.89 sec) fdeb_7.inp - OK ( 3.87 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QMMM/xTB/regtest (191 of 257) done in 36.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/TMC/regtest TMC_walltime.inp 0.71136711932820296 OK ( 2.05 sec) TMC_1pot_H2ONH4.inp 0.20328768924022128 OK ( 0.20 sec) TMC_prot_reorder.inp 4.7761910846989535 OK ( 1.77 sec) TMC_atom_swap_test.inp 0.84895905876093902 OK ( 0.36 sec) TMC_PT.inp 0.55029051152245467 OK ( 0.33 sec) TMC_NPT.inp 4.4183527090890706 OK ( 0.75 sec) TMC_NPT_2pot.inp 4.7682876287348019 OK ( 1.77 sec) TMC_NPT_2pot_2.inp 4.7658426157334564 OK ( 1.66 sec) TMC_NPT_2pot_PT.inp 4.7855708318741730 OK ( 1.18 sec) TMC_sub_box.inp - OK ( 1.65 sec) TMC_test_restart_0.inp 0.56475525941138960 OK ( 0.16 sec) TMC_test_restart_1.inp 0.55218050338752245 OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/TMC/regtest (196 of 257) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-md-lgvregion (207 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QMMM/QS/regtest-2-erf (206 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615057 OK ( 3.51 sec) HeH-cdft-secant.inp -2.43380161366951 OK ( 5.12 sec) HeH-cdft-broyden-bt1.inp -2.43247404298277 OK ( 7.92 sec) HeH-cdft-broyden-bt2.inp -2.43226496743153 OK ( 8.47 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270789602571 OK ( 6.15 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-cdft-4-1 (194 of 257) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QMMM/QS/regtest-2-swave (208 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.37 sec) pot_input.inp 0.427871243040E-01 OK ( 0.12 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.16 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.15 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.16 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.16 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.16 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.16 sec) gmax.inp -0.108299222629E+01 OK ( 0.18 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.25 sec) argon_muc.inp -0.417066334171E+00 OK ( 1.82 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 1.87 sec) argon.inp -0.211229963864E+00 OK ( 1.69 sec) argon_npt.inp -0.205974024480E+00 OK ( 1.70 sec) water_1.inp 0.374760458659E-02 OK ( 2.31 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.36 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.36 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.33 sec) water_2.inp 0.268336530288E-02 OK ( 2.03 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 2.03 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-1-1 (197 of 257) done in 33.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440731388 OK ( 4.41 sec) crys_per_qmmm_anal.inp -0.03306937241438 OK ( 4.38 sec) crys_per_qmmm_spln.inp -0.03306936676759 OK ( 4.40 sec) crys_per_qmmm_none.inp -0.08375440731412 OK ( 2.49 sec) acn-qmmm-re.inp -14.78512402427802 OK ( 1.57 sec) acn-conn-1.inp -291.98859621298959 OK ( 5.39 sec) wat_nacl.inp -16.691503876219247 OK ( 4.49 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QMMM/QS/regtest-4 (195 of 257) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-cdft-2 (210 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-8 (209 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046728136 OK ( 5.28 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973526 OK ( 5.00 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475011 OK ( 16.95 sec) H2O-qmmm-hfx.inp -0.176043379385E+02 OK ( 9.46 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QMMM/QS/regtest-gapw (193 of 257) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-almo-eda (211 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830622524 OK ( 1.44 sec) h2o_ot_refine_2.inp -17.09533893326595 OK ( 1.32 sec) h2o_ot_refine_diis_1.inp -17.16034285285234 OK ( 1.49 sec) h2o_ot_refine_diis_2.inp -17.13286784413786 OK ( 1.53 sec) o2_ot_refine_1.inp -31.50322326962443 OK ( 2.38 sec) o2_ot_refine_2.inp -31.29867256671147 OK ( 2.50 sec) o2_ot_refine_diis_1.inp -31.68975974949591 OK ( 3.10 sec) o2_ot_refine_diis_2.inp -31.26277230138733 OK ( 2.80 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 2.27 sec) o2_ot_refine_roks.inp -31.23722653728601 OK ( 2.36 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-ot-refine (201 of 257) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-gauss (212 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 1.75 sec) argon-nose.inp -0.169562375558E+00 OK ( 1.85 sec) argon-csvr.inp -0.170032262039E+00 OK ( 1.67 sec) argon-gle.inp -0.178882251343E+00 OK ( 1.90 sec) argon-gle_r.inp -0.170320310332E+00 OK ( 1.94 sec) water_mm3.inp 0.003534941656640 OK ( 0.04 sec) lamol.inp 0.734695738723E+00 OK ( 3.08 sec) imp_test_11.inp 0.804574647188983 OK ( 0.07 sec) imp_test_12.inp 0.804574647188983 OK ( 0.17 sec) imp_test_21.inp 0.804574647188983 OK ( 0.07 sec) imp_test_22.inp 0.804574647188983 OK ( 0.06 sec) opbend_test.inp 3.691532536434223 OK ( 0.14 sec) 11_exvdw_12_exei.inp 1.750198649929873 OK ( 0.09 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.09 sec) 12_exvdw_12_exei.inp 1.313453412771051 OK ( 0.07 sec) 12_exvdw_12_exei_list_1.inp -3.667038449883563 OK ( 0.08 sec) 12_exvdw_12_exei_list_1_check.inp -3.667038449883563 OK ( 0.08 sec) 12_exvdw_12_exei_list_2.inp 1.750198649929873 OK ( 0.07 sec) 12_exvdw_12_exei_list_2_c.inp 1.750198649929873 OK ( 0.07 sec) 12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.08 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.06 sec) ignore.inp -0.911636536623E-06 OK ( 0.22 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-14 (199 of 257) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/SE/regtest-3-3 (213 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10962552566520 OK ( 31.55 sec) C2H4_GRRM.inp -13.92453880691059 OK ( 0.69 sec) h2o_GRRM.inp 1465.664690 OK ( 4.26 sec) C2H4_frozen_GRRM.inp -13.92453880691059 OK ( 0.67 sec) h2o_frozen_GRRM.inp 872.278455 OK ( 2.94 sec) C2H4_SCINE.inp -13.13721155237849 OK ( 0.93 sec) h2o_SCINE.inp 1465.664690 OK ( 4.14 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-gpw-9 (192 of 257) done in 52.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668711 OK ( 4.05 sec) water-cdft-1.inp 7.980507208154 OK ( 0.82 sec) water-cdft-2.inp 7.980507208154 OK ( 0.87 sec) water-cdft-3.inp 7.980507208154 OK ( 0.91 sec) water-cdft-4.inp 7.980507208154 OK ( 0.86 sec) water-cdft-5.inp 7.980507208154 OK ( 0.92 sec) water-cdft-6.inp 7.980507208154 OK ( 0.94 sec) water-cdft-9.inp 9.993315307080 OK ( 12.43 sec) water-cdft-7.inp 7.895327942825 OK ( 0.87 sec) water-cdft-8.inp 7.980463707323 OK ( 0.86 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-cdft-1 (202 of 257) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-ot-1-vib (215 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-epr-2 (214 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 4.72 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 4.49 sec) O2-uks-chi-gpw-1.inp 0.102375E+03 OK ( 11.20 sec) O2-uks-chi-gpw-2.inp 0.102375E+03 OK ( 10.65 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-chi-1 (198 of 257) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-elpa-qr (216 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 1.51 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 1.67 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 1.93 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 1.76 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 1.38 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 1.94 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 1.45 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 1.76 sec) Si_tersoff_qmmm.inp -3418.06809308962465 OK ( 8.89 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QMMM/SE/regtest_2 (203 of 257) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-all-electron (217 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994163 OK ( 2.60 sec) NO2-ROKS.inp -203.77833570926958 OK ( 6.79 sec) C-levelshift.inp -37.44694658478279 OK ( 3.10 sec) H2-pbe-restart-run.inp -0.60698327541571 OK ( 8.75 sec) H2-pbe-restart-rerun.inp -0.60698327541577 OK ( 2.17 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-gapw-2 (205 of 257) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-hybrid-1 (218 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235012296 OK ( 10.97 sec) Li.inp -7.442887463667668 OK ( 16.67 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-mp2-1 (204 of 257) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/FARMING/regtest-1 (219 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.37 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.39 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.35 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.38 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.40 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.38 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 1.36 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 1.40 sec) nh3-meta-2.inp 0.646119453308E-02 OK ( 1.39 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 1.50 sec) nh3-meta-4.inp 0.152944525815E-01 OK ( 2.75 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 3.17 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 3.08 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.42 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 1.57 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 1.48 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 1.43 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-10 (200 of 257) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/TMC/regtest_ana_post_proc (220 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796692 OK ( 0.60 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061196071 OK ( 0.61 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560862247 OK ( 0.60 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633922 OK ( 0.58 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602230405 OK ( 0.60 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653665 OK ( 0.59 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584684 OK ( 0.57 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178600 OK ( 0.58 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069126081 OK ( 0.59 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474165067 OK ( 0.58 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340555361 OK ( 0.62 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093564 OK ( 0.60 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456139047 OK ( 0.61 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773841 OK ( 0.62 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146546 OK ( 0.63 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718382166 OK ( 0.64 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753631510 OK ( 0.61 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QMMM/QS/regtest-2-erf (206 of 257) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/FE/regtest-1 (221 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350376127469 OK ( 2.79 sec) langevin_regions-2.inp -34.29677997265434 OK ( 2.79 sec) langevin_regions-3.inp -34.28350376127469 OK ( 2.61 sec) langevin_regions-4.inp -34.28727275621165 OK ( 2.67 sec) langevin_regions-5.inp -34.36743837328396 OK ( 4.02 sec) langevin_regions-6.inp -34.36335765695710 OK ( 3.96 sec) langevin_regions-7.inp -34.37404052082776 OK ( 4.21 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-md-lgvregion (207 of 257) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-9 (222 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/TMC/regtest_ana_post_proc TMC_ana_create_traj_without_ana.inp - OK ( 0.55 sec) TMC_ana_density.inp 0.13965929400215982 OK ( 0.14 sec) TMC_ana_G_R.inp 5.1211942058198472E-003 NEW ( 0.17 sec) TMC_ana_dip_cl.inp 0.24431502075681544 NEW ( 0.13 sec) TMC_ana_deviation.inp 0.76812571375286065 NEW ( 0.12 sec) TMC_ana_all.inp 0.76812571375286065 NEW ( 0.23 sec) TMC_ana_extend_trajectory.inp - OK ( 0.65 sec) TMC_ana_restart.inp 0.75766069922260437 NEW ( 0.24 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/TMC/regtest_ana_post_proc (220 of 257) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-ot-refine-3 (223 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130708 OK ( 0.54 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329912 OK ( 0.55 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208430419 OK ( 0.56 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743678 OK ( 0.56 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733718 OK ( 0.56 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918724425 OK ( 0.60 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301942 OK ( 0.56 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786991167 OK ( 0.58 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974590 OK ( 0.61 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888607 OK ( 0.62 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760650 OK ( 0.62 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635717048 OK ( 0.60 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153532482 OK ( 0.64 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491836 OK ( 0.64 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954617379 OK ( 0.65 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259602525 OK ( 0.66 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799581 OK ( 0.74 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QMMM/QS/regtest-2-swave (208 of 257) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-11 (224 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-gauss gsscs-gsscs.inp -0.157193249321371 OK ( 0.05 sec) gss-gsscs.inp -0.178953914220066 OK ( 0.05 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 ( 0.04 sec) pnt-pntcs.inp -0.206857725628395 OK ( 0.04 sec) pnt-pnt.inp -0.205901899421172 OK ( 0.05 sec) gcd.gcd.inp -0.237489897094127 OK ( 0.05 sec) gcd.pcd.inp -0.210803365501400 OK ( 0.05 sec) gc_.gcd.inp -0.195304427242750 OK ( 0.05 sec) gc_.gq_.inp -0.240496263356152 OK ( 0.05 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 ( 0.05 sec) pcd.gcd.inp -0.210803365501400 OK ( 0.05 sec) pcd.pcd.inp -0.247802765044786 OK ( 0.05 sec) pc_.gcd.inp -0.186788602367862 OK ( 0.05 sec) pc_.gq_.inp -0.212546527552354 OK ( 0.05 sec) pc_.pcd.inp -0.190337985083343 OK ( 0.05 sec) pc_.pq_.inp -0.251871329336476 OK ( 0.05 sec) p_d.g_d.inp 0.001676117356686 OK ( 0.04 sec) p_d.p_d.inp 0.003912081049702 OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-gauss (212 of 257) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-as (225 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/FARMING/regtest-1 farming-1.inp - OK ( 1.40 sec) farming-2.inp - OK ( 1.45 sec) farming-3.inp - OK ( 0.83 sec) farming-4.inp - OK ( 1.50 sec) farming-5.inp - OK ( 1.82 sec) farming-6.inp - OK ( 0.76 sec) farming-7.inp - OK ( 1.52 sec) farming-8.inp - OK ( 1.61 sec) farming-9.inp - OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/FARMING/regtest-1 (219 of 257) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-rtp-1 (226 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073641197 OK ( 24.58 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-almo-eda (211 of 257) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-13 (227 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615058 OK ( 3.36 sec) He+-noconstraint.inp -2.05007934458371 OK ( 0.85 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.89 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.75 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.81 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.71 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.88 sec) HeH-cdft-9.inp 0.000000000000 OK ( 0.93 sec) HeH-cdft-5.inp 0.1451730893008 OK ( 1.77 sec) HeH-cdft-6.inp 0.1451730893008 OK ( 1.85 sec) HeH-cdft-7.inp 0.1451730893008 OK ( 1.78 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.73 sec) HeH-cdft-10.inp 0.000000000000 OK ( 0.89 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-cdft-2 (210 of 257) done in 28.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 3.77 sec) G87_2.inp -0.145433971013E+01 OK ( 3.63 sec) G96.inp -0.136974966200E+01 OK ( 3.62 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 3.76 sec) water.inp -0.217671791224E-04 OK ( 2.32 sec) water_vel.inp 0.326955141886E-03 OK ( 2.18 sec) water_2.inp 0.210987116850E-02 OK ( 2.21 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-8 (209 of 257) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-nmr-3 (228 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088636 OK ( 4.23 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104213 OK ( 4.27 sec) H2O-hybrid-pbe0.inp -76.31995335312710 OK ( 4.42 sec) H2O-hybrid-b3lyp.inp -76.37338940401881 OK ( 4.28 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-hybrid-1 (218 of 257) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-cdft-3-1 (230 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/NEB/regtest-2 (229 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 3.76 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 5.11 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 11.72 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-all-electron (217 of 257) done in 24.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 4.79 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 4.72 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 4.81 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/FE/regtest-1 (221 of 257) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-mom-1 (231 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/NEB/regtest-1 (232 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-elpa-qr si128-elpa.inp 0.24150048520094 OK ( 8.61 sec) si128-elpa-qr.inp 0.24150048520094 OK ( 8.27 sec) si128-elpa-qr-unsafe.inp 0.24150048520094 OK ( 8.74 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-elpa-qr (216 of 257) done in 29.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.69 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.46 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.43 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.75 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.59 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.45 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.70 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.46 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.43 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.50 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.43 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.49 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.45 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-9 (222 of 257) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-pao-3 (233 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/optimize_input/regtest-1 (234 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 15.66 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 5.56 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 7.81 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-epr-2 (214 of 257) done in 33.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377880974 OK ( 4.48 sec) wfn_ex2.inp -636.12635360967465 OK ( 4.28 sec) wfn_ex3.inp -636.12635356502778 OK ( 4.93 sec) wfn_ex4.inp -636.12635359100261 OK ( 5.38 sec) H2O-4.inp -636.04298707892599 OK ( 7.97 sec) LiH.inp 1.045281E+01 OK ( 1.52 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/SE/regtest-3-3 (213 of 257) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-properties/resp (236 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-spin-spin-1 (235 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715681653 OK ( 1.03 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715681654 OK ( 1.17 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200231912 OK ( 1.68 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200231912 OK ( 1.70 sec) h2o_ot_refine_3.inp -17.08884672062653 OK ( 0.73 sec) h2o_ot_refine_4.inp -17.11857283462034 OK ( 0.67 sec) o2_ot_refine_3.inp -31.60858514412411 OK ( 1.03 sec) o2_ot_refine_4.inp -31.58768162894825 OK ( 0.96 sec) h2o_ot_precond_1.inp -16.05766867320427 OK ( 0.40 sec) h2o_ot_precond_2.inp -16.06790080245652 OK ( 0.34 sec) h2o_ot_precond_3.inp -16.02559849773785 OK ( 0.41 sec) h2o_ot_precond_4.inp -15.85782186381702 OK ( 0.36 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-ot-refine-3 (223 of 257) done in 21.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.42 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.42 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.42 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.40 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.46 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.40 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.48 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.42 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.46 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.38 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.44 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.41 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.41 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-11 (224 of 257) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/SE/regtest-3-1 (238 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-nmr-2 (237 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.16 sec) driver.inp 0.1072347063760515E+03 OK ( 0.60 sec) driver-restart.inp 0.1076965059321589E+03 OK ( 1.11 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.44 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/optimize_input/regtest-1 (234 of 257) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-field (239 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775511 OK ( 1.87 sec) 2gly_CI-NEB.inp -0.18925537289845 OK ( 1.73 sec) 2gly_EB-NEB.inp 49.32408422891449 OK ( 1.55 sec) 2gly_IT-NEB.inp 0.38518828458659 OK ( 1.40 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/NEB/regtest-1 (232 of 257) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/FE/regtest-3 (240 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-13 pc-222.inp -0.105177118522E+02 OK ( 7.45 sec) check_ex_14.inp 0.005020140884419 OK ( 0.12 sec) test_ex_14.inp 0.005020140884419 OK ( 0.12 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.12 sec) H2O2_auto_excl.inp 1.344430914415782 OK ( 0.04 sec) H2O2_topo_excl.inp 1.351188670996930 OK ( 0.03 sec) SF6_auto_excl.inp 0.036554090374405 OK ( 0.04 sec) SF6_topo_excl.inp 0.050504879801888 OK ( 0.04 sec) Pt_1H2O_eam_tersoff.inp -0.323317211983553 OK ( 0.09 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-13 (227 of 257) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-optbas (241 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-as h2o.inp -17.12434837099558 OK ( 3.24 sec) be.inp -14.49107600944466 OK ( 12.49 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-as (225 of 257) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-elpa (242 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604437 OK ( 2.07 sec) 2gly_DIIS-NEB.inp -2.62726002520186 OK ( 1.85 sec) 2gly_DIIS-SD-NEB.inp -0.92697352460279 OK ( 1.29 sec) 2gly_DIIS-SD-2.inp -1.06490775790867 OK ( 1.70 sec) 2gly_DIIS-DNEB.inp -1.91989337360982 OK ( 1.66 sec) 2gly_DIIS-SM.inp 1.75820641299369 OK ( 1.78 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/NEB/regtest-2 (229 of 257) done in 16.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-elpa H2O-6.inp -17.14603641576940 OK ( 0.75 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-elpa (242 of 257) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-linearscaling (243 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/SWARM/regtest-glbopt-1 (244 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153457 OK ( 1.48 sec) He_pao_initguess_exp.inp -2.888972913350901 OK ( 0.81 sec) He_pao_initguess_fock.inp -2.888972913350901 OK ( 0.86 sec) He_pao_initguess_rotinv.inp -2.888972913350901 OK ( 0.88 sec) He_pao_initguess_gth.inp -2.888972913350901 OK ( 0.89 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-pao-3 (233 of 257) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/TAMC/regtest (245 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-field efield.inp - OK ( 0.32 sec) dfield.inp - OK ( 0.22 sec) efield_md.inp 0.374760458659E-02 OK ( 1.98 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-field (239 of 257) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS (246 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615057 OK ( 3.54 sec) HeH-cdft-state-1.inp 0.048406444556 OK ( 4.49 sec) HeH-cdft-state-2-reversed.inp -1.819391902440 OK ( 4.88 sec) HeH-mixed-cdft-reversed-1.inp 616.641603574225 OK ( 1.39 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-cdft-3-1 (230 of 257) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/NEB/regtest-3 (247 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 8.77 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 4.67 sec) no-gapw-nics.inp 0.165144E+05 OK ( 3.31 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-nmr-3 (228 of 257) done in 20.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564988 OK ( 3.59 sec) H2plus-rtp-1.inp -0.52809706564988 OK ( 1.53 sec) H2-rtp.inp -0.90223968349591 OK ( 2.39 sec) H2-emd.inp -0.902240019418E+00 OK ( 2.80 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 2.06 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 3.61 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-rtp-1 (226 of 257) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QMMM/QS/regtest-lrigpw (249 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555827 OK ( 0.50 sec) H-0.inp -0.319258384771667 OK ( 0.22 sec) H2-0.inp -0.993280881213762 OK ( 0.45 sec) H2.inp -0.037305167769230 OK ( 0.32 sec) H2O-MNDO.inp -12.913048351744973 OK ( 1.75 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/SE/regtest-3-1 (238 of 257) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/FE/regtest-2 (250 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-lsroks (248 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524416963 OK ( 1.75 sec) h2o_pbe_mom_s1.inp -16.95846444424902 OK ( 1.66 sec) h2o_pbe_mom_s2.inp -16.85959056542187 OK ( 1.75 sec) h2o_pbe_mom_s3.inp -16.81975343064440 OK ( 1.56 sec) h2o_pbe_t1.inp -16.96729857609426 OK ( 1.98 sec) h2o_pbe_mom_t2.inp -16.87080862223539 OK ( 1.70 sec) h2o_pbe_mom_t3.inp -16.82720533369756 OK ( 1.67 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-mom-1 (231 of 257) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-fftw (251 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 3.32 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 2.27 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/FE/regtest-3 (240 of 257) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-quip (252 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-quip Quip_Cu_LJ.inp 1232949.871903293998912 OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-quip (252 of 257) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.89 sec) CH3OH_periodic.inp 2.456029 OK ( 0.87 sec) graphite.inp -1.073313 OK ( 2.41 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.93 sec) graphite_REPEAT.inp 0.006058 OK ( 2.49 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-properties/resp (236 of 257) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/ATOM/regtest-libxc (253 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-plumed2 (254 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 1.16 sec) w3-filter.inp -51.14051793380909 OK ( 2.15 sec) w3-filter-2.inp -78.30555080270767 OK ( 0.80 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-linearscaling (243 of 257) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 1.29 sec) 2gly_IT-NEB-res.inp 0.38518828458658 OK ( 1.32 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/NEB/regtest-3 (247 of 257) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-sto (255 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.62 sec) LJ10_minhop_2.inp -0.28422123E-01 OK ( 0.44 sec) LJ10_mincrawl_1.inp -0.28422343E-01 OK ( 3.19 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/SWARM/regtest-glbopt-1 (244 of 257) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-ri-laplace-mp2-cubic (256 of 257) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-dm-ls-scf-4 (257 of 257) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/ATOM/regtest-libxc C_tpss_libxc.inp -37.642908568791 OK ( 0.42 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/ATOM/regtest-libxc (253 of 257) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-plumed2 water.inp -0.000549916245559 OK ( 0.41 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/Fist/regtest-plumed2 (254 of 257) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026096146 OK ( 3.11 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QMMM/QS/regtest-lrigpw (249 of 257) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-fftw H2-big-1.inp -28.149134409271152 OK ( 2.62 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-fftw (251 of 257) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 3.26 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/FE/regtest-2 (250 of 257) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-lsroks O2.inp -31.43642997434277 OK ( 4.12 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-lsroks (248 of 257) done in 6.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 9.05 sec) he2_bug_disp.inp 0.144732E+03 OK ( 1.99 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-nmr-2 (237 of 257) done in 13.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 1.81 sec) ch4-gapw-issc-2.inp 0.1124132863258210E+01 OK ( 2.08 sec) no-gapw-issc-1.inp 0.2411285287362628E+03 OK ( 2.59 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 1.19 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 1.74 sec) he-polar-1.inp 0.136258E+02 OK ( 0.67 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-spin-spin-1 (235 of 257) done in 16.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/TAMC/regtest dimer.inp -31.336010791837001 OK ( 9.49 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/TAMC/regtest (245 of 257) done in 12.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS C.inp -5.33863059845551 OK ( 8.08 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS (246 of 257) done in 10.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845316 OK ( 2.56 sec) opt-1.inp -.46916008E+03 OK ( 10.88 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-optbas (241 of 257) done in 16.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-sto H2O_t1.inp -75.65968909944047 OK ( 6.93 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-sto (255 of 257) done in 8.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.009948 OK ( 2.35 sec) H2O-VIB-MS-INT-2.inp 0.009948 OK ( 2.35 sec) vib-mixed.inp 2160.694012 OK ( 8.71 sec) dip-mixed.inp -17.248506334900654 OK ( 2.16 sec) vib-int-mixed.inp 2284.491113 OK ( 34.15 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-ot-1-vib (215 of 257) done in 54.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705902110 OK ( 1.31 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705902110 OK ( 1.05 sec) H2O-dft-ls-PROOT3.inp -17.031737715849740 OK ( 0.93 sec) H2O-dft-ls-PROOT4.inp -17.031737702667684 OK ( 0.93 sec) H2O-dft-ls-PROOT5.inp -17.031737600341973 OK ( 0.93 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706145982 OK ( 0.92 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706145989 OK ( 0.90 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706145982 OK ( 0.90 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706145911 OK ( 0.92 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706152427 OK ( 0.91 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-dm-ls-scf-4 (257 of 257) done in 16.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp -17.006591086719975 OK ( 10.13 sec) RI_laplace_cubic_MP2_CH3.inp -7.262098964944673 OK ( 11.66 sec) RI_laplace_cubic_MP2_CH3_svd.inp -7.262098964944675 OK ( 11.79 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-ri-laplace-mp2-cubic (256 of 257) done in 37.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.160043265155398 OK ( 6.90 sec) Cubic_RPA_H2O_check_filtering.inp -17.160043265154368 OK ( 6.90 sec) Cubic_RPA_H2O_check_group_sizes.inp -17.157441957458254 OK ( 6.35 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159935990806 OK ( 5.33 sec) Cubic_RPA_CH3.inp -7.415768771743435 OK ( 12.63 sec) Cubic_RPA_check_PAOs.inp -17.145994651312822 OK ( 7.59 sec) Cubic_RPA_H2O_standard_svd.inp -17.160037461528209 OK ( 7.08 sec) Cubic_RPA_H2O_trunc.inp -17.160104846594439 OK ( 8.38 sec) RPA_kpoints_H2O.inp -17.384611910788909 OK ( 77.81 sec) RPA_kpoints_H2O_non_zero_group_sizes.inp -17.384611923796299 OK ( 66.32 sec) RPA_kpoints_from_Gamma_H2O.inp -17.384614981816217 OK ( 34.41 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/tests/QS/regtest-rpa-cubic-scaling (166 of 257) done in 256.00 sec -------------------------------------------------------------------------- xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/xTB/regtest-2/HF-field.inp.out EWALD| Summation is done by: SPME EWALD| Alpha parameter [ ANGSTROM^-1] 1.0000 EWALD| Real Space Cutoff [ ANGSTROM] 3.3739 EWALD| G-space max. Miller index 75 75 75 EWALD| Spline interpolation order 6 TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 2 - Atoms: 2 - Shell sets: 4 - Shells: 4 - Primitive Cartesian functions: 28 - Cartesian basis functions: 6 - Spherical basis functions: 6 Maximum angular momentum of the orbital basis functions: 1 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 90 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-08 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- No outer SCF Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 6 Number of independent orbital functions: 6 Extrapolation method: initial_guess SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_S_INVERSE : cholesky inversion of S Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.20000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.2 0.11499159 -5.5872057609 -5.59E+00 2 OT DIIS 0.15E+00 0.2 0.04706187 -5.6208600397 -3.37E-02 3 OT DIIS 0.15E+00 0.2 0.01196325 -5.6273877771 -6.53E-03 4 OT DIIS 0.15E+00 0.1 0.00907899 -5.6278399241 -4.52E-04 5 OT DIIS 0.15E+00 0.2 0.03374885 -5.6252633476 2.58E-03 6 OT DIIS 0.15E+00 0.2 0.02793426 -5.6261717291 -9.08E-04 Charge outside chemical range: Kind Atom= 1 1 Limit=1.00 Charge= -1.00 Charge outside chemical range: Kind Atom= 2 2 Limit=1.00 Charge= 1.00 *** WARNING in xtb_matrices.F:1099 :: Atomic charges outside chemical *** *** range were detected. Switch-off CHECK_ATOMIC_CHARGES keyword in the *** *** &xTB section if you want to force to continue the calculation. *** ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ xTB Charges * * | * * O/| * * /| | * * / \ xtb_matrices.F:1102 * ******************************************************************************* ===== Routine Calling Stack ===== 8 build_xtb_ks_matrix 7 rebuild_ks_matrix 6 qs_ks_update_qs_env 5 scf_env_do_scf_inner_loop 4 scf_env_do_scf 3 qs_energies 2 qs_forces 1 CP2K application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 EXIT CODE: 1 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/QS/regtest-gapw/OF_gapw_all_lsd_LB.inp.out : Total energy: : ref = -174.10093735008826 new = -174.10093732431994 relative error : 1.48007908e-10 > numerical tolerance = 1e-10 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2020-01-17_13-32-46 regtesting location last dir: /workspace/cp2k/regtesting/local/pdbg/LAST-local-pdbg --------------------------------- Timings -------------------------------- Plot: name="timings", title="Timing Distribution", ylabel="time [s]" PlotPoint: name="100th_percentile", plot="timings", label="100th %ile", y=141.6, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=58.8711, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=42.8544, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=25.7325, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=16.579, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=8.59, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 1 Number of WRONG tests 1 Number of CORRECT tests 3322 Number of NEW tests 8 Total number of tests 3332 GREPME 1 1 3322 8 3332 X Summary: correct: 3322 / 3332; new: 8; wrong: 1; failed: 1; 34min Status: FAILED -------------------------------------------------------------------------- Regtest took 2039.00 seconds. -------------------------------------------------------------------------- Fri Jan 17 14:06:44 UTC 2020 *************************** testing ended ******************************** EndDate: 2020-01-17 14:06:45+00:00