StartDate: 2019-09-19 19:26:06+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: a55d8781546ebed176e884dc5ea752a4439b0515 CommitTime: 2019-09-19 15:51:16 +0200 CommitAuthor: Frederick Stein CommitSubject: Tests: Fix threshold QS/regtest-mp2-stress/H2O-stress_an.inp Trying to pull image cp2k-toolchain-openmpi... success :-) Trying to pull image cp2k-openmpi-psmp... success :-) #################### Running Image cp2k-openmpi-psmp #################### ========== Fetching Git Commit ========== CommitSHA: a55d8781546ebed176e884dc5ea752a4439b0515 CommitTime: 2019-09-19 15:51:16 +0200 CommitAuthor: Frederick Stein CommitSubject: Tests: Fix threshold QS/regtest-mp2-stress/H2O-stress_an.inp ========== Running Test ========== ========== Running Regtests ========== Discovering programs ... cd /workspace/cp2k/regtesting/local/psmp; /workspace/cp2k/tools/regtesting/do_regtest -quick -arch local -version psmp -cp2kdir ../../../ -mpiexec 'mpiexec --bind-to none --allow-run-as-root' *************************** testing started ****************************** started on Thu Sep 19 19:27:34 UTC 2019 configuration: local-psmp regtesting location summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34 regtesting location last dir: /workspace/cp2k/regtesting/local/psmp/LAST-local-psmp ---------------------------- Settings ------------------------------------ maxtasks = 32 numprocs = 2 OMP_NUM_THREADS = 2 cp2k_run_prefix = mpiexec --bind-to none --allow-run-as-root -np 2 cp2k_run_postfix = cp2k_prefix = mpiexec --bind-to none --allow-run-as-root -np 2 /workspace/cp2k/regtesting/local/psmp/../../..//exe/local/cp2k.psmp cp2k_postfix = cp2k_version = psmp 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: a55d8781546ebed176e884dc5ea752a4439b0515 Commmit SHA of submodule in exts/dbcsr: 89b66a61f45d7dca69a248b05e58dcf5d580f3d7 Commmit SHA of submodule in exts/dbcsr/modules/tools/fprettify: 8f78aa8d3bcc2948f03bc3158ca8be7afe72f8f7 Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 679566c6a4b67d5484aafe2accd513b8bd9eacd8 CommitTime: 2019-09-19 15:51:16 +0200 CommitAuthor: Frederick Stein CommitAuthorEmail: frederick.stein@chem.uzh.ch CommitSubject: Tests: Fix threshold QS/regtest-mp2-stress/H2O-stress_an.inp --------------------------- Resource limits ------------------------------ RESOURCE DESCRIPTION SOFT HARD UNITS AS address space limit unlimited unlimited bytes CORE max core file size 0 0 bytes CPU CPU time unlimited unlimited seconds DATA max data size unlimited unlimited bytes FSIZE max file size unlimited unlimited bytes LOCKS max number of file locks held unlimited unlimited locks MEMLOCK max locked-in-memory address space 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 115641 115641 signals STACK max stack size 8388608 unlimited bytes --------------------------- SELinux -------------------------------------- No SELinux installation found --------------------------- Preparations --------------------------------- Quick testing, no realclean --------------------------- ARCH-file ------------------------------------ CC = /opt/cp2k-toolchain/install/gcc-8.3.0/bin/gcc CXX = /opt/cp2k-toolchain/install/gcc-8.3.0/bin/g++ AR = ar -r FC = mpif90 LD = mpif90 # DFLAGS = -D__LIBXSMM -D__parallel -D__FFTW3 -D__LIBINT -D__LIBXC -D__HAS_smm_dnn -D__SCALAPACK -D__ELPA -D__LIBPEXSI -D__QUIP -D__GSL -D__SPGLIB -D__HDF5 -D__LIBVDWXC -D__SIRIUS # WFLAGS = -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only # FCDEBFLAGS = -ffree-form -std=f2008 -fimplicit-none CFLAGS = -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I'/opt/cp2k-toolchain/install/openmpi-4.0.1/include' -I'/opt/cp2k-toolchain/install/openblas-0.3.6/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.8/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.13/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/sirius-6.3.0/include $(DFLAGS) FCFLAGS = -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I'/opt/cp2k-toolchain/install/openmpi-4.0.1/include' -I'/opt/cp2k-toolchain/install/openblas-0.3.6/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.8/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.13/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/sirius-6.3.0/include $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) # LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -L'/opt/cp2k-toolchain/install/openmpi-4.0.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/openmpi-4.0.1/lib' -L'/opt/cp2k-toolchain/install/openblas-0.3.6/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/openblas-0.3.6/lib' -L'/opt/cp2k-toolchain/install/fftw-3.3.8/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/fftw-3.3.8/lib' -L'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/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-1.13/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.13/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/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/sirius-6.3.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/sirius-6.3.0/lib' LIBS = -lsirius -lvdwxc -lhdf5 -lhdf5_hl -lsymspg -lgsl -lgslcblas -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 -lopenblas_omp -lstdc++ # FYPPFLAGS = -n --line-marker-format=gfortran5 -------------------------- Build-Tools ----------------------------------- =========== FC (psmp) =========== mpif90 --version GNU Fortran (GCC) 8.3.0 Copyright (C) 2018 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== CC (psmp) =========== /opt/cp2k-toolchain/install/gcc-8.3.0/bin/gcc --version gcc (GCC) 8.3.0 Copyright (C) 2018 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== AR (psmp) =========== 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 (psmp) ========== 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 (psmp) ========= /usr/bin/env python --version Python 2.7.15+ ----------------------- External Modules --------------------------------- DBCSR Version: 2.0.0-rc6 (2019-07-08) ---------------------------- Modules ------------------------------------- Module system not installed. ------------------------ compiling cp2k ---------------------------------- make -j 32 ARCH=local VERSION=psmp (make output is written to /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/make.out) make -j 32 ARCH=local VERSION=psmp went fine (1 warnings) ------------------------ regtesting cp2k --------------------------------- ------------------------- dynamic libraries linked ----------------------- ldd /workspace/cp2k/regtesting/local/psmp/../../..//exe/local/cp2k.psmp : linux-vdso.so.1 (0x00007fffb86b9000) libhdf5.so.103 => /opt/cp2k-toolchain/install/hdf5-1.10.4/lib/libhdf5.so.103 (0x00007f675fb80000) libhdf5_hl.so.100 => /opt/cp2k-toolchain/install/hdf5-1.10.4/lib/libhdf5_hl.so.100 (0x00007f675f95c000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.12.2/lib/libsymspg.so.1 (0x00007f675f711000) libgsl.so.23 => /opt/cp2k-toolchain/install/gsl-2.5/lib/libgsl.so.23 (0x00007f675f26c000) libgslcblas.so.0 => /opt/cp2k-toolchain/install/gsl-2.5/lib/libgslcblas.so.0 (0x00007f675f00e000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007f675ee0a000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007f675ebeb000) libmpi.so.40 => /opt/cp2k-toolchain/install/openmpi-4.0.1/lib/libmpi.so.40 (0x00007f675e8d2000) libopenblas_omp.so.0 => /opt/cp2k-toolchain/install/openblas-0.3.6/lib/libopenblas_omp.so.0 (0x00007f675d9fd000) libstdc++.so.6 => /opt/cp2k-toolchain/install/gcc-8.3.0/lib64/libstdc++.so.6 (0x00007f675d674000) libmpi_usempif08.so.40 => /opt/cp2k-toolchain/install/openmpi-4.0.1/lib/libmpi_usempif08.so.40 (0x00007f675d440000) libmpi_usempi_ignore_tkr.so.40 => /opt/cp2k-toolchain/install/openmpi-4.0.1/lib/libmpi_usempi_ignore_tkr.so.40 (0x00007f675d235000) libmpi_mpifh.so.40 => /opt/cp2k-toolchain/install/openmpi-4.0.1/lib/libmpi_mpifh.so.40 (0x00007f675cfcd000) libgfortran.so.5 => /opt/cp2k-toolchain/install/gcc-8.3.0/lib64/libgfortran.so.5 (0x00007f675cb5e000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007f675c7c0000) libgomp.so.1 => /opt/cp2k-toolchain/install/gcc-8.3.0/lib64/libgomp.so.1 (0x00007f675c591000) libgcc_s.so.1 => /opt/cp2k-toolchain/install/gcc-8.3.0/lib64/libgcc_s.so.1 (0x00007f675c379000) libquadmath.so.0 => /opt/cp2k-toolchain/install/gcc-8.3.0/lib64/libquadmath.so.0 (0x00007f675c139000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007f675bd48000) /lib64/ld-linux-x86-64.so.2 (0x00007f67600d1000) libz.so.1 => /lib/x86_64-linux-gnu/libz.so.1 (0x00007f675bb2b000) libopen-rte.so.40 => /opt/cp2k-toolchain/install/openmpi-4.0.1/lib/libopen-rte.so.40 (0x00007f675b870000) libopen-pal.so.40 => /opt/cp2k-toolchain/install/openmpi-4.0.1/lib/libopen-pal.so.40 (0x00007f675b56f000) librt.so.1 => /lib/x86_64-linux-gnu/librt.so.1 (0x00007f675b367000) libutil.so.1 => /lib/x86_64-linux-gnu/libutil.so.1 (0x00007f675b164000) -------------------------------------------------------------------------- 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 spglib sirius Skipping QS/regtest-rma : missing required feature : mpiranks==4 Skipping QS/regtest-rma-3D : missing required feature : mpiranks==8 Skipping TMC/regtest_ana_on_the_fly : missing required feature : mpiranks>2 Skipping Fist/regtest-plumed2 : missing required feature : plumed2 Starting unit test in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/test/UNIT/libcp2k_unittest (1 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-sos-mp2-lr (2 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-rpa-lr (3 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-mp2-lr (4 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/UNIT/libcp2k_unittest (1 of 247) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-negf (5 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-negf-fft (6 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-ri-rpa-axk (7 of 247) Missing file TEST_FILES_RESET in QS/regtest-ri-rpa-rse ? Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-ri-rpa-rse (8 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-cdft-hirshfeld-2 (9 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-cdft-hirshfeld-2 HeH-noconstraint.inp -3.01067446615057 OK ( 1.64 sec) HeH-cdft-state-1.inp 0.161058337228 OK ( 1.15 sec) HeH-cdft-state-2.inp 1.849710969900 OK ( 1.96 sec) HeH-mixed-cdft-1.inp 204.357138289244 OK ( 0.74 sec) HeH-mixed-cdft-2.inp 154.149819064089 OK ( 0.97 sec) HeH-mixed-cdft-3.inp -2.80477609770105 OK ( 0.75 sec) HeH-mixed-cdft-8.inp 204.357138289245 OK ( 0.52 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-cdft-hirshfeld-2 (9 of 247) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-cdft-hirshfeld (10 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.770179828237737 OK ( 9.31 sec) Cubic_RPA_RSE_H2.inp -3.265455671390318 OK ( 2.72 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-ri-rpa-rse (8 of 247) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/SIRIUS/regtest-1 (11 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.857443585463731 OK ( 8.50 sec) H2O-sos-mp2-lr.inp -16.857441132448272 OK ( 8.30 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-sos-mp2-lr (2 of 247) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-embed (12 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615058 OK ( 1.62 sec) He+-noconstraint.inp -2.05007934458371 OK ( 0.62 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.67 sec) HeH-cdft-1.inp 1.135281644087 OK ( 0.41 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.36 sec) HeH-cdft-3.inp 1.197176171622 OK ( 0.48 sec) HeH-cdft-4.inp 1.567706385954 OK ( 0.50 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-cdft-hirshfeld (10 of 247) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-pod (13 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373265942 OK ( 6.85 sec) H2O-mp2-gpw-lr.inp -16.958144318765036 OK ( 5.40 sec) H2O-ri-mp2-lr.inp -16.856159463911258 OK ( 4.47 sec) H2O-ri-mp2-lr-mme.inp -16.856287095033295 OK ( 14.48 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-mp2-lr (4 of 247) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-debug (14 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-negf li_chain.inp - OK ( 33.43 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-negf (5 of 247) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-cdft-diag (15 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.841610556455642 OK ( 6.62 sec) H2O-ri-rpa-lr-mme.inp -16.851159582018898 OK ( 4.94 sec) H2O-rpa-axk-lr.inp -16.821962587950338 OK ( 11.75 sec) H2O-rpa-cubic-lr.inp -16.857667058995411 OK ( 8.15 sec) H2O-rpa-cubic-lr-mme.inp -16.857667482754135 OK ( 3.76 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-rpa-lr (3 of 247) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/xTB/regtest-1 (16 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507411405235 OK ( 18.12 sec) RPA_AXK_H2O_svd.inp -17.230359328507880 OK ( 18.77 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-ri-rpa-axk (7 of 247) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/xTB/regtest-2 (17 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 40.11 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-negf-fft (6 of 247) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/xTB/regtest-3 (18 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/xTB/regtest-3 NdF3.inp -16.30904020314353 OK ( 0.33 sec) h2o_rtp.inp -5.76549019125161 OK ( 5.30 sec) h2o_emd.inp -5.76683221361977 OK ( 3.66 sec) si8_wan.inp -14.36403406798005 OK ( 1.46 sec) si_kp.inp -14.75266668089122 OK ( 2.80 sec) tmol.inp -41.90853885813242 OK ( 0.93 sec) ch2o.inp -7.84456570305607 OK ( 0.28 sec) ch2o_print.inp -7.84456570305607 OK ( 0.49 sec) ch2o_cube.inp -7.84456570305607 OK ( 0.79 sec) ch2o_dens.inp -7.84456570305607 OK ( 1.26 sec) ch2o_loc.inp -13.55045387785772 OK ( 1.28 sec) ch2o_mos.inp -7.84456570305607 OK ( 0.76 sec) si_print.inp -14.75266668088225 OK ( 2.99 sec) si_band.inp -14.75266668088225 OK ( 2.44 sec) H2O-geo-pdos.inp -5.76984102059289 OK ( 0.30 sec) graphite-stm.inp -7.91352193418524 OK ( 3.52 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/xTB/regtest-3 (18 of 247) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/xTB/regtest-4 (19 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010512329 OK ( 1.35 sec) H2O-field-gopt-lsd.inp -5.76960970105299 OK ( 2.86 sec) H2O-field.inp - OK ( 9.87 sec) H2O-field-lsd.inp -5.76948986139990 OK ( 0.57 sec) HF-field.inp -5.62817044142931 OK ( 1.57 sec) HF-field-gopt.inp -5.66007154598757 OK ( 1.07 sec) HF-field-debug.inp - OK ( 8.35 sec) HF-dfilter-debug.inp - OK ( 4.65 sec) HF-dfield-gopt.inp -5.66113975866984 OK ( 1.65 sec) HF-dfield.inp -5.66099020967573 OK ( 0.75 sec) HF-dfield-debug.inp - OK ( 4.46 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.21 sec) HF-loc-field-gopt.inp -5.66976248346351 OK ( 1.71 sec) HF-loc-field-debug.inp - OK ( 2.12 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/xTB/regtest-2 (17 of 247) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/xTB/regtest-5 (20 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327563711 OK ( 1.91 sec) H2O-32-xtb-ls-2.inp -46.150675466684646 OK ( 0.57 sec) H2O-32-xtb-ls-3.inp -92.315985245115868 OK ( 0.66 sec) H2O-32-xtb-ls-4.inp -92.315984055511166 OK ( 0.80 sec) H2O-32-xtb-ls-5.inp -92.315984901303707 OK ( 0.80 sec) H2O-32-xtb-ls-6.inp -92.315984055511166 OK ( 0.80 sec) H2O-32-xtb-ls-7.inp -92.315984880743031 OK ( 0.58 sec) H2O-32-xtb-ls-8.inp -92.315984904028056 OK ( 0.86 sec) H2O-xtb-tc2-1.inp -92.315984177974656 OK ( 0.81 sec) H2O-xtb-tc2-2.inp -92.315984177975025 OK ( 0.87 sec) H2O-32-xtb-trs4.inp -46.150675498716289 OK ( 0.50 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498716289 OK ( 0.55 sec) h2o_vib.inp 1465.664690 OK ( 2.59 sec) tmol.inp -41.908538858132424 OK ( 1.05 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/xTB/regtest-4 (19 of 247) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-almo-strong (21 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 1.63 sec) ch2o_geo.inp -7.84652942485170 OK ( 0.48 sec) ch2o_lsd.inp -7.19650182424155 OK ( 2.76 sec) ch2o_smear.inp -7.19650182424155 OK ( 2.18 sec) tmol.inp -41.90853885813242 OK ( 0.82 sec) h2.inp -1.03458111733093 OK ( 0.48 sec) h2o-md.inp -185.14802701318169 OK ( 7.80 sec) h2o_str.inp -5.76547341028093 OK ( 3.25 sec) h2o-atprop.inp -185.16704903931216 OK ( 8.64 sec) h2o-atprop0.inp -187.45499307089003 OK ( 1.33 sec) si_geo.inp -14.55678348854955 OK ( 1.95 sec) si_kp.inp -14.75431646498811 OK ( 26.78 sec) h2o_dimer.inp -11.54506384130837 OK ( 1.50 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/xTB/regtest-1 (16 of 247) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-elpa-2 (22 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-elpa-2 H2O-elpa-redistribute.inp -16.973327967225583 OK ( 0.35 sec) H2O-elpa-redistribute-forced.inp -16.973327967225575 OK ( 0.41 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-elpa-2 (22 of 247) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-cdft-5 (23 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596212970 OK ( 12.16 sec) hellium-pbe-4A.inp -4.96152027219957 OK ( 19.24 sec) hellium-pbe-5A.inp -4.96149931109523 OK ( 16.05 sec) ethylene-pbe-4A.inp -26.56120428551345 OK ( 11.77 sec) furane-pbe-4A.inp -80.83277822270711 OK ( 31.22 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-pod (13 of 247) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Pimd/regtest-1 (24 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-almo-strong atomic-water.inp -33.939454719891778 OK ( 8.85 sec) bn.inp -50.599959228858154 OK ( 6.12 sec) BNH2-sheet.inp -13.641848381243715 OK ( 7.63 sec) FH-chain.strong.inp -98.638850796080760 OK ( 2.20 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-almo-strong (21 of 247) done in 28.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846816 OK ( 2.04 sec) He2-cdft-diag-1.inp -4.526329437291809 OK ( 2.22 sec) He2-cdft-diag-2.inp -4.526329530761160 OK ( 2.31 sec) He2-mixed-cdft-diag-1.inp 444.493157682005 OK ( 1.66 sec) He2-mixed-cdft-diag-2.inp 0.120864933552 OK ( 1.80 sec) He2-mixed-cdft-diag-3.inp 444.493471275984 OK ( 1.64 sec) He2-mixed-cdft-diag-5.inp 444.493471275983 OK ( 1.76 sec) He2-mixed-cdft-diag-6.inp 34.273313989931 OK ( 1.85 sec) He2-mixed-cdft-diag-7.inp 535.869873289152 OK ( 1.58 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112954317 OK ( 2.07 sec) He2-cdft-alphabeta-diag-2.inp -3.044689418104396 OK ( 2.14 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790047941 OK ( 1.65 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520125 OK ( 11.63 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492504 OK ( 10.68 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075426367 OK ( 15.94 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550175810 OK ( 14.18 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401490 OK ( 7.23 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-cdft-diag (15 of 247) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-mp2-grad (26 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Pimd/regtest-2 (25 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102482 OK ( 0.84 sec) He2H-cdft-state-1a.inp 1.594524947123 OK ( 1.68 sec) He2H-cdft-state-1b.inp 0.515235783260 OK ( 3.17 sec) He2H-cdft-state-2a.inp 1.994632273688 OK ( 2.95 sec) He2H-cdft-state-2b.inp 1.852668458837 OK ( 1.46 sec) He2H-mixed-cdft-1.inp -6.84813719595240 OK ( 1.32 sec) He2H-mixed-cdft-2.inp -7.90368524114929 OK ( 1.35 sec) He2H-mixed-cdft-3.inp -5.78009324693706 OK ( 0.97 sec) He2H-mixed-cdft-4.inp -6.73674733839748 OK ( 4.86 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-cdft-5 (23 of 247) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-kp-2 (27 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071195 OK ( 35.52 sec) ice.inp -46.31849039679944 OK ( 9.11 sec) ice2.inp -46.30633640977952 OK ( 21.91 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/xTB/regtest-5 (20 of 247) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-pao-2 (28 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-debug h2o_dipole.inp 0.908927636669E+00 OK ( 9.81 sec) h2o_polar.inp 0.164538039001E+02 OK ( 11.89 sec) h2o_pdip.inp 0.961018561809E+00 OK ( 7.00 sec) h2o_periodic.inp 0.139741440657E+02 OK ( 8.90 sec) h2o_gga.inp 0.163373158129E+02 OK ( 26.46 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 28.24 sec) h2o_lri.inp 0.216331263639E+02 OK ( 26.94 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-debug (14 of 247) done in 123.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-tddfpt-2 (29 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/SIRIUS/regtest-1 Au.inp -147.171322988914142 OK ( 88.42 sec) Fe.inp -253.179582361535921 OK ( 97.14 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/SIRIUS/regtest-1 (11 of 247) done in 187.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-p-efield (30 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766973106035024 OK ( 9.51 sec) H2O_grad_gpw.inp -16.990049558276322 OK ( 9.17 sec) H2_H2_no_freeHFX.inp -2.307711033963852 OK ( 5.26 sec) O2_dyn.inp -31.519145469519387 OK ( 6.80 sec) O2_dyn_mme.inp 0.50585916 OK ( 11.10 sec) CH_dyn_screen.inp -5.700371305167320 OK ( 9.65 sec) MOM_MP2_geoopt.inp -13.969020157480831 OK ( 9.00 sec) H2O_MD_mme.inp -17.056807611794625 OK ( 14.11 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-mp2-grad (26 of 247) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-mp2-stress (31 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636360946083 OK ( 22.88 sec) H2O_H2_pbe_mp2.inp -18.317851232515814 OK ( 20.01 sec) H2O_H2_pbe_rpa_restart.inp -18.361086664746196 OK ( 6.85 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805908133 OK ( 42.67 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711927 OK ( 7.22 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558193 OK ( 7.61 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244876 OK ( 11.93 sec) H2O_H2_pbe_grid.inp -18.324624974105649 OK ( 18.86 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387298 OK ( 5.87 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378218 OK ( 5.66 sec) H_H_given_embed.inp -0.490806789474798 OK ( 2.24 sec) H2O_H2_pbe_baerends_uks.inp -18.324676017164418 OK ( 33.46 sec) H2O_H2_pbe_FAB.inp -18.382658542703556 OK ( 27.94 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-embed (12 of 247) done in 221.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-ri-rpa (32 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-mp2-stress H2O_stress_an.inp -6.50931360E+00 OK ( 7.38 sec) H2O_stress_numdiag_mme.inp 7.69739705E-02 OK ( 9.65 sec) H2_stress_num.inp -3.92969741E+00 OK ( 13.93 sec) H2_stress_num_mme.inp -1.10026734E+00 OK ( 10.05 sec) CH3_stress_an.inp 1.66383006E+01 OK ( 10.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-mp2-stress (31 of 247) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-kg (33 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 39.31 sec) Ar_2.inp -1055.79170847236128 OK ( 2.75 sec) Ar_3.inp -1055.30526447111083 OK ( 2.75 sec) Al_1_4.inp -8.27931596226330 OK ( 16.71 sec) H_sym.inp - OK ( 1.37 sec) cc1.inp -45.64761389790399 OK ( 13.86 sec) cc2.inp -46.03625569798452 OK ( 14.77 sec) C_bs.inp -11.26359819449279 OK ( 1.46 sec) C_band1.inp -45.08915810859656 OK ( 5.58 sec) C_band2.inp -45.08915810859661 OK ( 5.29 sec) C_band3.inp -45.08903830930090 OK ( 6.31 sec) ccn1.inp 12.8455 OK ( 4.23 sec) ccn2.inp 12.8456 OK ( 7.12 sec) ccn3.inp 3.7586 OK ( 2.21 sec) ccn4.inp 3.7586 OK ( 3.97 sec) cc2_lri.inp -55.63725190793267 OK ( 9.48 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-kp-2 (27 of 247) done in 146.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-gpw-4 (34 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.85331 OK ( 18.26 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21231 OK ( 18.81 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.90427 OK ( 22.34 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.18879 OK ( 18.45 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87158 OK ( 19.31 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.87076 OK ( 14.44 sec) no_pbe_uks_d_tddfpt.inp 0.27364 OK ( 11.38 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-tddfpt-2 (29 of 247) done in 128.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-gpw-8 (35 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221376179 OK ( 6.72 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849243930 OK ( 5.46 sec) RI_RPA_CH3.inp -7.415612316023350 OK ( 6.86 sec) RI_RPA_H2O_SYRK.inp -17.145691221376190 OK ( 6.65 sec) RI_RPA_minimax_H_atom.inp -0.510122901484683 OK ( 2.47 sec) RI_RPA_H2O_minimax.inp -17.145691263471385 OK ( 6.13 sec) RI_RPA_H2O_PBE0.inp -17.122863632433692 OK ( 6.74 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055728 OK ( 9.19 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463745416 OK ( 3.69 sec) RI_RPA_H2O_svd.inp -17.145632690184986 OK ( 5.99 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315843966 OK ( 5.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-ri-rpa (32 of 247) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-gpw-2-3 (36 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420860833 OK ( 2.19 sec) H2O-field-gopt-lsd.inp -16.84348812830008 OK ( 3.95 sec) H2O-field.inp -15.90320150373288 OK ( 0.58 sec) H2O-field-lsd.inp -15.92914916395186 OK ( 1.05 sec) HF-field.inp -24.70767796237105 OK ( 4.47 sec) HF-field-gopt.inp -24.70292863028903 OK ( 12.71 sec) HF-field-debug.inp - OK ( 22.26 sec) HF-dfilter-debug.inp - OK ( 13.01 sec) HF-dfield-gopt.inp -24.70417205608724 OK ( 8.54 sec) HF-dfield.inp -24.70404339826409 OK ( 4.44 sec) HF-dfield-debug.inp - OK ( 21.29 sec) HF-loc-field.inp -24.70412191165749 OK ( 4.55 sec) HF-loc-field-gopt.inp -24.72100063320890 OK ( 13.01 sec) HF-loc-field-debug.inp - OK ( 10.36 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-p-efield (30 of 247) done in 130.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-sccs-3 (37 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665379895255 OK ( 8.97 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667238890011 OK ( 11.12 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-sccs-3 (37 of 247) done in 22.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190631E-003 OK ( 36.17 sec) water-micro-helium-therminit.inp 1.0713749938279322E-003 OK ( 35.95 sec) w512_pint_nose.inp 9.5780711530209075 OK ( 1.84 sec) w512_pint_gle.inp -3.5646497002021023 OK ( 3.23 sec) w512_pint_pile.inp 3.1079980573540333 OK ( 3.61 sec) w512_pint_piglet.inp 218.99114652708710 OK ( 26.86 sec) w512_pint_qtb_fp0.inp 3.1097152626528488 OK ( 4.51 sec) w512_pint_qtb_fp1.inp 3.1102704018038327 OK ( 4.36 sec) w512_pint_qtb_fp1-1.restart 8.5170440538050087 OK ( 4.89 sec) centroid_velocity_init.inp 0.32999751991202314 OK ( 0.33 sec) he32_density.inp -6.8432379611996024E-005 OK ( 5.34 sec) he32_only_worm.inp -7.1964673900364227E-005 OK ( 21.49 sec) he32_only_worm_restart.inp -7.0863224005139337E-005 OK ( 9.20 sec) water-in-helium-worm.inp -4.2435303435776743E-004 OK ( 22.23 sec) water-in-helium-striding.inp 9.2149634888323700E-002 OK ( 25.36 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Pimd/regtest-2 (25 of 247) done in 229.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-gpw-5 (38 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-hfx (39 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812326317 OK ( 1.37 sec) H2O_pao_exp.inp -17.202700832965451 OK ( 10.57 sec) H2O_pao_fock.inp -17.202700809205826 OK ( 23.84 sec) H2O_pao_rotinv.inp -17.202692125253101 OK ( 57.90 sec) H2O_pao_eq_prim.inp -17.202700829851956 OK ( 0.62 sec) H2O_pao_gth.inp -17.202684748184517 OK ( 24.27 sec) H2O_pao_exp_cluster.inp -17.202700830164339 OK ( 0.83 sec) H2O_pao_exp_cluster_sp.inp -17.202699951224375 OK ( 0.66 sec) H2O_pao_exp_sp.inp -17.202700928203541 OK ( 0.67 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 21.74 sec) H2O_pao_exp_hybrid.inp -17.202700830084268 OK ( 4.27 sec) H2O_pao_fock_hybrid.inp -17.202700806798710 OK ( 7.08 sec) H2O_pao_rotinv_hybrid.inp -17.202694072066592 OK ( 19.56 sec) H2O_pao_gth_hybrid.inp -17.202681595944732 OK ( 2.57 sec) H2O_ref2.inp -17.202822380853704 OK ( 1.27 sec) H2O_pao_rotinv_restart.inp -17.202811345551559 OK ( 1.19 sec) H2O_pao_check_grad.inp - OK ( 12.69 sec) H2O_pao_mixing.inp -17.204697953022414 OK ( 11.72 sec) H2O_pao_minimal.inp -17.140031230468171 OK ( 1.47 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-pao-2 (28 of 247) done in 214.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-hfx-2 (40 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28412117 OK ( 0.41 sec) si8_broy_stm.inp -30.92831595105483 OK ( 1.98 sec) si8_broy_wc.inp 1902.3467816467 OK ( 1.60 sec) si8_broy_wc_crazy.inp 149.4750128521 OK ( 2.62 sec) si8_broy_wc_crazy_ene.inp 154.1072048901 OK ( 2.46 sec) si8_broy_dav_t300.inp -30.97124289402363 OK ( 2.00 sec) si8_broy_dav_t300_r.inp -31.06536104800029 OK ( 2.71 sec) si8_broy_dav_t5000_r.inp -31.15851464272811 OK ( 1.85 sec) si8_broy_dav_t300_lsd.inp -30.97300207092892 OK ( 3.06 sec) si8_broy_std_md.inp -31.06548770704126 OK ( 3.99 sec) si8_broy_dav_md.inp -31.07283550679471 OK ( 4.39 sec) si8_broy_davsparse_md.inp -31.06607603272758 OK ( 4.22 sec) si8_broy_ch.inp -30.95911274380950 OK ( 3.15 sec) mao_1.inp -34.30168601781962 OK ( 8.78 sec) mao_2.inp -34.30168601781956 OK ( 8.51 sec) mao_3.inp -34.30168601781928 OK ( 8.73 sec) mao_4.inp -16.76483187199721 OK ( 9.76 sec) mao_5.inp -17.15424637319672 OK ( 2.55 sec) local_energy.inp -34.30165995964971 OK ( 3.45 sec) local_stress.inp -31.06560242710612 OK ( 6.14 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-gpw-8 (35 of 247) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-7-1 (41 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718077E-002 OK ( 0.14 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629529E-002 OK ( 0.18 sec) h2o_pint_qs_nve.inp -17.137404051108664 OK ( 4.89 sec) h2o_pint_qs_nose.inp -17.129537082523932 OK ( 4.72 sec) h2o_pint_qs_nose_restart.inp -17.129536881299618 OK ( 4.49 sec) h2o_pint_exact_harm.inp 2.8542777100474962E-003 OK ( 0.11 sec) h2o_pint_rpmd.inp 1.1503487725277858E-002 OK ( 0.11 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.15 sec) h2o_pint_constraints_exact.inp 2.8127812079331740E-003 OK ( 0.12 sec) he32_only.inp -6.8432379611996024E-005 OK ( 44.35 sec) he32_only_restart.inp -6.9355037438371308E-005 OK ( 41.07 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 38.49 sec) water-in-helium-restart.inp 1.0716120146125447E-003 OK ( 42.12 sec) water-in-helium-lastforce.inp 1.0708166830830544E-003 OK ( 43.88 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Pimd/regtest-1 (24 of 247) done in 261.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-mom-2 (42 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759380189 OK ( 1.05 sec) H2O-sl.inp -16.68704759380182 OK ( 1.96 sec) H2O-lsd-c.inp -16.68704759380189 OK ( 1.36 sec) H2O-lsd-sl.inp -16.68704759380182 OK ( 2.03 sec) H2O-lsd-c_ic.inp -16.68704759380189 OK ( 1.48 sec) H2O-lsd-sl_ic.inp -16.68704759380181 OK ( 2.28 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-hfx-2 (40 of 247) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-gw (43 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300646946 OK ( 1.65 sec) si8_kerker.inp -31.15224294850919 OK ( 1.63 sec) si8_pulay.inp -31.16058546016043 OK ( 1.62 sec) si8_broy.inp -31.14863007616836 OK ( 1.63 sec) si8_pulay_md.inp -31.16148751725104 OK ( 6.30 sec) si8_pulay_skip.inp -31.16145405088852 OK ( 2.85 sec) si8_pulay_reduce.inp -31.16058546016096 OK ( 1.63 sec) si8_pulay_restore.inp -31.16058546016035 OK ( 1.47 sec) si8_pulay_inverse.inp -31.16058546016023 OK ( 1.69 sec) si8_pulay_inv_dbcsr.inp -31.16058546015566 OK ( 1.67 sec) si8_pulay_off.inp -33.01431207828882 OK ( 1.74 sec) si8_pmix_nosmear_mocubes.inp -31.18760296982244 OK ( 1.74 sec) si8_pulay_mocubes.inp -31.16058546015982 OK ( 1.67 sec) si7c_kerker_test4.inp -32.89092890918083 OK ( 2.09 sec) si7c_kerker_test4_nopmix.inp -32.96309487108208 OK ( 1.99 sec) si7c_pulay_gapw.inp -32.83710556023753 OK ( 2.77 sec) si7c_broy_gapw.inp -32.76991775855270 OK ( 3.08 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474205780 OK ( 3.94 sec) si7c_broy_gapw_a04_restart.inp -32.70494373736451 OK ( 0.81 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168871444 OK ( 3.87 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-gpw-5 (38 of 247) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-rel (44 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535885577 OK ( 0.90 sec) H2O-6.inp -17.14603641576940 OK ( 0.42 sec) H2-geo-1.inp -0.58531808518009 OK ( 0.53 sec) H2-geo-2.inp -1.12365243716354 OK ( 1.70 sec) H2-geo-3.inp -1.12364549811055 OK ( 1.46 sec) H2-geo-4.inp -1.09108573590438 OK ( 4.10 sec) H2-geo-5.inp -1.15154865141102 OK ( 11.21 sec) Cu.inp -64.51883502592328 OK ( 0.71 sec) H2O-debug-1.inp -8.12084591824420 OK ( 1.80 sec) H2O-debug-2.inp -16.00183627256370 OK ( 0.96 sec) H2O-debug-3.inp -15.74262975087414 OK ( 0.63 sec) H2O-debug-4.inp -15.74262975087415 OK ( 0.86 sec) H2O-debug-5.inp -0.535129866059E+00 OK ( 4.38 sec) H2O-debug-6.inp -0.535125994114E+00 OK ( 9.66 sec) C2H4-meta.inp -14.34735860769280 OK ( 0.94 sec) test-pdb.inp -115.77996962493077 OK ( 2.20 sec) H2O+SC.inp - OK ( 1.54 sec) spin_restraint.inp -4.63868802467248 OK ( 2.46 sec) H2O-meta_g.inp -17.16168353864566 OK ( 3.61 sec) H2O-meta_hydro.inp -77.65379785725409 OK ( 2.71 sec) H2O-7.inp -17.14737299477587 OK ( 1.27 sec) H2O_wavelet_free.inp -16.59417144697735 OK ( 1.04 sec) H2O_wavelet_free2.inp -16.58217277102579 OK ( 1.04 sec) H2O_wavelet_XZ.inp -16.58705134777259 OK ( 0.88 sec) NO2-EFG-1.inp 0.2895206349787394E+00 OK ( 0.70 sec) H2O-8.inp -16.99998002341023 OK ( 0.81 sec) H2O-9.inp -17.16151288983609 OK ( 4.24 sec) H.inp -0.40345508311902 OK ( 0.74 sec) basis_none_1.inp -17.10569678703747 OK ( 11.31 sec) basis_none_2.inp -17.11076726662863 OK ( 8.59 sec) cell-1.inp -21.0495583581 OK ( 0.84 sec) cell-2.inp -21.0496558677 OK ( 0.72 sec) He3_multi_ddapc.inp -7.33496694468194 OK ( 1.46 sec) N.inp -9.66927782045851 OK ( 0.55 sec) N_notfixedMM.inp -9.66080047890003 OK ( 0.57 sec) h2o-otdiag.inp -17.09951347001589 OK ( 3.11 sec) h2o-diag.inp -16.10105776220371 OK ( 0.34 sec) h2o-diag-sub.inp -17.10796281400149 OK ( 0.72 sec) h2o-otdiag-lsd.inp -12.43939517292199 OK ( 3.62 sec) H2O-extpot.inp -17.140002715561543 OK ( 3.22 sec) H-extpot.inp 0.367583149161544 OK ( 1.20 sec) H2O-analytic_vee.inp -17.165089831978865 OK ( 5.09 sec) H2O-read_cube.inp -17.165069594465521 OK ( 2.41 sec) 2H2O_meta_welltemp.inp -34.16302155141469 OK ( 2.46 sec) ND3_meta_welltemp.inp -11.80921591725916 OK ( 1.29 sec) H2O-gapw.inp -17.13880431623736 OK ( 1.39 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-gpw-4 (34 of 247) done in 135.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-admm-qps (45 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764182 OK ( 4.01 sec) hcn_ts_r.inp 0.0841824087 OK ( 3.98 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 3.76 sec) hcn_ts_fix_e.inp -0.0641025128 OK ( 8.47 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 8.24 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 7.87 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 7.56 sec) hcn_md.inp -16.50121471893111 OK ( 5.57 sec) hcn_meta_coord.inp -16.65113632018280 OK ( 6.21 sec) hcn_meta_chaincoord.inp -16.64019903523826 OK ( 6.00 sec) hcn_meta_chaincoord_kind.inp -16.64019903523823 OK ( 6.46 sec) H2O_meta_pop.inp -17.15519748823635 OK ( 5.19 sec) H2O_meta_langevin.inp -17.16840572069044 OK ( 6.73 sec) Au13ico_mtd.inp -433.32355790136933 OK ( 6.53 sec) Au12_rmsd_AB_mtd.inp -397.79481882165408 OK ( 4.94 sec) Au12_rmsd_A_mtd.inp -397.77606915974718 OK ( 4.79 sec) H2O-tpss_lsd.inp -34.34058398102034 OK ( 3.48 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-gpw-2-3 (36 of 247) done in 109.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-sccs-1 (46 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-kg H2_MD.inp -3.154884771072155 OK ( 9.80 sec) H2_MD-2.inp -3.154887403347394 OK ( 7.39 sec) H2_MD-3.inp -2.128219667685901 OK ( 4.97 sec) H2-libxc.inp -3.045352311648392 OK ( 0.57 sec) H2-libxc-ot.inp -3.045352311439547 OK ( 1.80 sec) H2-libxc-diag.inp -3.045352311652289 OK ( 1.01 sec) geo-phase-1.inp -2.229629395491573 OK ( 11.59 sec) geo-phase-2.inp - OK ( 0.11 sec) H2_KG-1.inp -3.085715086489010 OK ( 0.69 sec) H2_KG-2.inp -3.226997963013107 OK ( 2.48 sec) H2_H2O-xcLC.inp -18.143825547885850 OK ( 0.99 sec) H2_H2O-xcLLP.inp -18.143534964747047 OK ( 0.96 sec) H2_H2O-xcPW86.inp -18.143043340247033 OK ( 0.89 sec) H2_H2O-xcPW91.inp -18.142668216945417 OK ( 0.90 sec) H2_H2O-xcT92.inp -18.143724634599987 OK ( 0.93 sec) H2_H2O-xcLLP_ec.inp -18.1323810074 OK ( 1.03 sec) H2_H2O_ks.inp -18.130229622911163 OK ( 1.33 sec) H2_H2O_lsks.inp -18.130225854904946 OK ( 1.26 sec) H2_H2O_ec.inp -18.4641086282 OK ( 2.23 sec) H2_H2O_ecprim.inp -18.4071025433 OK ( 1.97 sec) 2H2O_ecmao.inp -34.0838901711 OK ( 8.38 sec) 2H2O_ecmao2.inp -34.5024586831 OK ( 78.38 sec) H2-none.inp -3.359679843152019 OK ( 1.80 sec) H2_H2O-vdW.inp -18.149003390914359 OK ( 1.21 sec) H2_H2O-lri.inp 0.00011458 OK ( 4.79 sec) H2_H2O-kglri.inp -18.315742954484250 OK ( 5.24 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-kg (33 of 247) done in 166.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-kp-1 (47 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913258753 OK ( 10.04 sec) H2O_sccs_td_cd5_fg.inp -17.23638536454364 OK ( 13.07 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-sccs-1 (46 of 247) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-kp-3 (48 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092142638413129 OK ( 7.73 sec) G0W0_H2O_PBE_ev_sc.inp -17.052375554342525 OK ( 7.34 sec) G0W0_OH_PBE_ev_sc.inp -16.414924714731008 OK ( 8.62 sec) G0W0_H2O_PBE_ev_sc_RI_HFX.inp -13.112415607649762 OK ( 6.50 sec) G0W0_H2O_PBE_periodic.inp -17.143194694030171 OK ( 12.03 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 6.85 sec) G0W0_OH_PBE_ev_sc_svd.inp -16.414906390689975 OK ( 8.43 sec) G0W0_H2O_PBE_ev_sc_RI_HFX_svd.inp -13.112371113816220 OK ( 6.64 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-gw (43 of 247) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-slab (49 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-kp-3 cc1.inp -45.38964266770499 OK ( 17.34 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-kp-3 (48 of 247) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/ATOM/regtest-pseudo (50 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24953726498480 OK ( 13.85 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94460291504248 OK ( 14.58 sec) h2o_pbe0_admm-none_mom_s2.inp -16.85700206144972 OK ( 18.93 sec) h2o_pbe0_admm-none_t1.inp -16.95601021348503 OK ( 25.03 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87732775152199 OK ( 20.47 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-mom-2 (42 of 247) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/DFTB/regtest-scc (51 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089181 OK ( 1.81 sec) H2O-hfx-2.inp -75.88215405089181 OK ( 1.88 sec) H2O-hfx-3.inp -75.90339016479544 OK ( 1.94 sec) CH-hfx-md.inp -0.382647034595E+02 OK ( 6.05 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 5.89 sec) H2O_pw.inp -3.7204188635 OK ( 3.32 sec) 4H2O-disk.inp -301.75610704460678 OK ( 3.80 sec) 4H2O-mix-disk-ram.inp -301.75610704459899 OK ( 3.95 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704459677 OK ( 7.25 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 15.46 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 9.47 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 10.57 sec) H2O-hfx-atprop.inp -16.95511512921176 OK ( 2.27 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 11.08 sec) H2O-hfx-ls-rtp.inp -16.83980778496522 OK ( 6.22 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496522 OK ( 6.25 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 9.32 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 10.80 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-hfx (39 of 247) done in 127.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/DFTB/regtest-scc-2 (52 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-kp-1 c_1.inp -45.10384660417799 OK ( 5.21 sec) c_2.inp -45.68042106170806 OK ( 13.19 sec) c_3.inp -45.66762356228022 OK ( 6.88 sec) c_4.inp -45.66762356228018 OK ( 6.64 sec) c_5.inp -46.02680478900359 OK ( 4.17 sec) c_6.inp -45.65758013574600 OK ( 4.03 sec) c_gapw.inp -302.06260708400970 OK ( 7.33 sec) c_gapwxc.inp -45.66746891705025 OK ( 6.97 sec) cn_1.inp -49.27303752713095 OK ( 7.41 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-kp-1 (47 of 247) done in 67.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 1.44 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 1.60 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 1.54 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 2.26 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 2.30 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 1.53 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 1.66 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 1.75 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.12 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.35 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.31 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 0.65 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.16 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 0.69 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 0.70 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 0.70 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 1.76 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 1.67 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 1.75 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 1.66 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 1.83 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 1.85 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 2.61 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 1.63 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 1.70 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 1.57 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 1.61 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 1.59 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 1.77 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 1.92 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 1.74 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 1.93 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 1.91 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 1.89 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 1.80 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 3.63 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 3.61 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 3.87 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 4.36 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 3.02 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 7.05 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 2.48 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 2.54 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 0.81 sec) UO2-4x4x4-core-shell-debug.inp 0.0000024166 OK ( 1.29 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 0.80 sec) UO2-4x4x4-autofit.inp -948.240950200017778 OK ( 1.01 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.23 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.33 sec) UO2-2x2x2-coord-0.inp -77.461096471996328 OK ( 0.17 sec) UO2-2x2x2-coord-1.inp -77.461096471996328 OK ( 0.18 sec) UO2-2x2x2-coord-2.inp -77.461096471996456 OK ( 0.19 sec) UO2-2x2x2-coord-3.inp -77.461096471996271 OK ( 0.21 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482422860 OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-7-1 (41 of 247) done in 114.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-gpw-3 (53 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-ot (54 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-rel h2o-1.inp -75.93975427736018 OK ( 4.33 sec) h2o-2.inp -75.93978939363221 OK ( 4.71 sec) h2o-3.inp -75.94409355451671 OK ( 15.34 sec) h2o-4.inp -75.95928403967810 OK ( 15.78 sec) h2o-5.inp -75.51398967218321 OK ( 14.98 sec) Hg_rel.inp -19596.66535599397685 OK ( 34.20 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-rel (44 of 247) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-gpw-1 (55 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74956799 OK ( 12.24 sec) hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 11.86 sec) hbn3_1h2o_dipcor_ff.inp 13.98723226 OK ( 10.88 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.32531993 OK ( 10.95 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 9.88 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-slab (49 of 247) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-ps-implicit-2-1 (56 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083593307 OK ( 7.19 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083454636 OK ( 19.89 sec) H2O-ADMMP-OPTX.inp -16.85527517093382 OK ( 2.96 sec) H2O-ADMMS.inp -16.85334183947311 OK ( 3.79 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905328 OK ( 26.56 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257297 OK ( 34.73 sec) O2-triplett-ADMMS.inp -31.21968910713110 OK ( 6.44 sec) H2O-ADMMS-OPTX.inp -16.85655784132825 OK ( 3.30 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-admm-qps (45 of 247) done in 110.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-rtp-3 (57 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105673130 OK ( 25.73 sec) H2plus2_implicit_md.inp -0.480570779543834 OK ( 17.95 sec) Hplus_dbl_cstr_md.inp -0.240556884150053 OK ( 10.28 sec) H2O_dbl_cstr_otcg.inp -17.21985837788911 OK ( 11.85 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-ps-implicit-2-1 (56 of 247) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-dft-vdw-corr-3 (58 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954555 OK ( 0.92 sec) base2.inp -4.08611630192434 OK ( 6.21 sec) base3.inp -4.08519715577319 OK ( 12.60 sec) str1.inp -4.08612900850098 OK ( 6.79 sec) str2.inp -32.67544573650539 OK ( 33.65 sec) str3.inp -4.08521550626913 OK ( 34.82 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/DFTB/regtest-scc-2 (52 of 247) done in 98.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-opt (59 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-ot C2H4-init.inp -12.67942274233262 OK ( 0.37 sec) C2H4.inp -13.40449179372095 OK ( 1.67 sec) He2_ddapc_constraint.inp -5.12409717641049 OK ( 2.25 sec) He2_ddapc_constraint-2.inp -45.93917637901706 OK ( 2.11 sec) He2_ddapc_constraint-3.inp -6.83736408124194 OK ( 2.60 sec) He2_none.inp -5.14307655580282 OK ( 1.28 sec) He2_none_full_all.inp -5.14633419449009 OK ( 3.11 sec) He2_none_full_single.inp -5.14635296460526 OK ( 2.41 sec) He2_none_full_inverse.inp -5.14635321508955 OK ( 2.49 sec) He2_lumos.inp - OK ( 8.53 sec) H2O-geo-ot-evals.inp -16.79779859561377 OK ( 1.04 sec) H2O-geo-ot-mols.inp -33.56384349081979 OK ( 1.72 sec) H2O-geo-ot-pdos.inp -17.11010057083338 OK ( 3.51 sec) H2O-geo-pdos.inp -17.11090886162138 OK ( 2.77 sec) H2O-geo-pdos_comp.inp -17.11090886166302 OK ( 5.11 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083328 OK ( 6.09 sec) H2O-geo-pdos_comp_list.inp -17.11090886166301 OK ( 5.05 sec) H2O-geo-ot-lumo-all.inp -17.08951226957504 OK ( 3.45 sec) sic_ddapc_rt.inp -13.49756230181755 OK ( 1.07 sec) He2_ddapc_constraint-4.inp -5.11306984458316 OK ( 2.37 sec) H2-BECKE-MD.inp -1.22343353229853 OK ( 7.40 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115980 OK ( 4.78 sec) sic_energy.inp -16.68885651350377 OK ( 0.48 sec) C2H4-elf.inp -13.40989428665442 OK ( 1.05 sec) He_a_xyz.inp -2.79892971636464 OK ( 0.25 sec) He_a_xz.inp -2.79892418663782 OK ( 0.23 sec) He_a_yz.inp -2.79892418663782 OK ( 0.21 sec) He_a_xy.inp -2.79892418663782 OK ( 0.22 sec) He_a_x.inp -2.79893091482718 OK ( 0.21 sec) He_a_y.inp -2.79893091482718 OK ( 0.23 sec) He_a_z.inp -2.79893091482718 OK ( 0.24 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-ot (54 of 247) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-hfx-block (60 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732554 OK ( 0.33 sec) ch2o-2.inp -5.75087368892706 OK ( 0.16 sec) ch2o-3.inp -5.75463060809440 OK ( 0.55 sec) H+.inp 0.23499952945092 OK ( 0.57 sec) ch2o-4.inp -5.75087369849489 OK ( 0.47 sec) ch2o-5.inp -5.75463063389098 OK ( 1.36 sec) ch2o.inp -5.75087391751537 OK ( 0.14 sec) ch2o-r.inp -5.75087391754637 OK ( 0.11 sec) ch2o-p.inp -5.75087391754637 OK ( 0.21 sec) co.inp -5.04980895105760 OK ( 0.09 sec) h2o-1.inp -130.55701160134805 OK ( 1.89 sec) h2o-2.inp -130.54671457543000 OK ( 1.55 sec) h2o-3.inp -130.53135445145836 OK ( 1.71 sec) h2o-4.inp -130.55701202522698 OK ( 1.83 sec) h2o.inp -130.41378131485652 OK ( 0.88 sec) h2o_hb_corr.inp -12.22019537999130 OK ( 2.00 sec) ch2o-ot1.inp -5.75817760657271 OK ( 0.24 sec) ch2o-ot2.inp -5.60300975790436 OK ( 0.16 sec) ch2o-ot3.inp -5.74238713882780 OK ( 0.24 sec) ch2o-ot4.inp -5.71482283252282 OK ( 0.26 sec) ch2o-ot6.inp -5.72519022607779 OK ( 0.22 sec) h2o-5.inp -130.55701160134805 OK ( 2.19 sec) test-lsd.inp -5.75878702495210 OK ( 1.00 sec) fa_atprop.inp -5.75463073188988 OK ( 0.35 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.13 sec) h2o_atprop.inp -130.55609411129302 OK ( 5.87 sec) h2o_md.inp -130.43511524968505 OK ( 4.22 sec) h2o_emd.inp -4.06522754234820 OK ( 3.44 sec) h2o_rtp.inp -4.06552855730937 OK ( 1.31 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 4.64 sec) h2o_hb_corr_1.inp -12.22019537999130 OK ( 2.11 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 2.40 sec) h2o_disp1.inp -130.41378131485652 OK ( 1.02 sec) h2o_disp2.inp -130.75835613183926 OK ( 1.18 sec) h2o_disp3.inp -130.76542984866688 OK ( 4.55 sec) h2o-6.inp -131.25337252595810 OK ( 4.98 sec) h2o-7.inp -131.26536755467671 OK ( 5.84 sec) h2o-atprop1.inp -130.77763634728427 OK ( 5.84 sec) h2o-atprop2.inp -131.68099550861828 OK ( 5.27 sec) h2o-atprop3.inp -131.33465894123029 OK ( 3.92 sec) c_kp1.inp -13.76936383448731 OK ( 9.53 sec) c_kp2.inp -13.76786043591555 OK ( 7.28 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/DFTB/regtest-scc (51 of 247) done in 112.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-ls-rtp (61 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-gpw-1 Ar.inp -21.04944232945007 OK ( 0.60 sec) NO2_lsd.inp -41.80953286582600 OK ( 1.65 sec) Ar-2.inp -21.04944232945007 OK ( 0.71 sec) Ar-3.inp -21.04610871679238 OK ( 0.45 sec) H2O_tddfpt.inp - OK ( 4.00 sec) H2O-tddfpt-saop.inp -17.25120086999038 OK ( 7.96 sec) Ar-4.inp -21.02354170107187 OK ( 1.20 sec) Ar-5.inp -20.99356122928001 OK ( 0.58 sec) pyridine.inp -57.88808977114638 OK ( 1.43 sec) Ar-12.inp -20.98454527375586 OK ( 0.20 sec) Ar-6.inp -63.10192148105189 OK ( 0.40 sec) Ar-7.inp -63.10192148105187 OK ( 0.41 sec) Ar-8.inp -63.10192148105187 OK ( 0.33 sec) Ar-9.inp -63.29915444324063 OK ( 0.52 sec) Ar-10.inp -63.29916456439322 OK ( 0.49 sec) Ar-11.inp -63.29916456439325 OK ( 0.49 sec) Ar-13.inp -21.19887771998747 OK ( 1.40 sec) K2.inp -0.37652979291129 OK ( 0.96 sec) H2.inp -1.06345574964568 OK ( 0.30 sec) H2O-geoopt.inp -17.15265558923486 OK ( 1.49 sec) H2O-fixed.inp -17.15247383311388 OK ( 1.43 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.44 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.48 sec) H2-inpp.inp - OK ( 0.32 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.32 sec) core_pp_1.inp -17.06757316657722 OK ( 0.25 sec) core_pp_2.inp -16.52445511125475 OK ( 0.40 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.11 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.37 sec) Ar-fine-1.inp -21.10344502369166 OK ( 0.24 sec) H2O-none.inp -17.64549062021285 OK ( 0.26 sec) H2O-noheader.inp -17.64549062021285 OK ( 0.24 sec) h4.t1.inp -2.09271001057167 OK ( 0.29 sec) h4.t2.inp -1.16908577342979 OK ( 0.40 sec) h4.t3.inp -2.02728809228231 OK ( 0.34 sec) h4.t4.inp 2.20545334176728 OK ( 0.35 sec) h4.t5.inp -2.09271001057167 OK ( 0.29 sec) h2.t1.inp -1.13667556231480 OK ( 3.48 sec) h2.t2.inp -1.13667556231480 OK ( 3.71 sec) Li2-0-SCF-PBE.inp -3.49794779473779 OK ( 14.40 sec) Li2-1-nSCF-EV.inp -3.56444711606907 OK ( 0.52 sec) Li2-2-nSCF-EV93.inp -3.88603502173859 OK ( 0.54 sec) Li2-3-nSCF-EV93.inp 0.054495957291 OK ( 0.51 sec) Li2-4-nSCF-EV93.inp -0.128988862489 OK ( 0.49 sec) Ne_debug.inp -34.33457110273914 OK ( 2.45 sec) ghost_md.inp 0.00000000000000 OK ( 1.73 sec) hf.inp -19.51410572393306 OK ( 0.25 sec) He_PBE.inp -1.14398524502663 OK ( 0.67 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-gpw-1 (55 of 247) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QMMM/SE/regtest-force-mixing (62 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/ATOM/regtest-pseudo C-HF-q4.inp 0.0493498875 OK ( 16.36 sec) H-B3LYP-q1.inp 2.5421527000 OK ( 16.33 sec) O-B97-q6.inp 0.0006817004 OK ( 14.89 sec) O-PBE0-q6.inp 2055.4452545106 OK ( 29.27 sec) O_KG.inp 0.9385716532E-01 OK ( 0.07 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.08 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.38 sec) C_nlcc_3.inp 21.5218388260 OK ( 6.37 sec) C_nlcc_4.inp 1226.0346314526 OK ( 35.73 sec) upf1.inp -5.352864657647 OK ( 0.61 sec) upf2.inp -5.363886120382 OK ( 0.59 sec) ecp1.inp -5.362932801635 OK ( 0.08 sec) ecp2.inp -5.362932801635 OK ( 0.10 sec) ecp3.inp -14.882766372377 OK ( 0.10 sec) C_basis1.inp -37.747721651890 OK ( 0.22 sec) C_basis2.inp -37.728835366125 OK ( 0.07 sec) C_basis3.inp -13.923782735900 OK ( 0.29 sec) C_grb.inp -5.360945665362 OK ( 0.52 sec) Li_NLCC.inp 0.5527955347 OK ( 1.87 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/ATOM/regtest-pseudo (50 of 247) done in 134.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-xc (63 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-gpw-3 H+.inp 0.01842623370778 OK ( 0.46 sec) H+.TI.inp 0.01842623370778 OK ( 0.47 sec) He2H-.inp -0.64219584509871 OK ( 0.42 sec) H+-bloechl.inp 0.01842328533408 OK ( 0.34 sec) He2H-bloechl-md.inp -0.53855807719278 OK ( 0.80 sec) He2H-bloechl.inp -0.33998448719932 OK ( 0.39 sec) H2O-bloechl.inp -17.15579833538232 OK ( 2.10 sec) H2O-bloechl-Spl.inp -17.15578542659980 OK ( 2.29 sec) H2O-bloechl-restraint.inp -17.14839328274258 OK ( 2.64 sec) CN.inp 0.751382 OK ( 0.44 sec) rsgrid-dist-1.inp -1.71460240870923 OK ( 1.53 sec) 2H2O_bsse.inp -0.000221 OK ( 1.51 sec) 2H2O_bsse_r.inp -0.000221 OK ( 0.94 sec) 3H2O_bsse.inp -1.271091 OK ( 3.63 sec) 3H2O_bsse_multi_LIST.inp -1.271091 OK ( 3.43 sec) OH-H2O-bsse.inp -0.112213 OK ( 5.86 sec) H2O-langevin-1.inp -17.14549194477159 OK ( 0.89 sec) H2O-langevin-2.inp -17.14566019283183 OK ( 0.59 sec) H2O-ref-1.inp -17.14023455321826 OK ( 0.89 sec) H2O-ref-2.inp -17.14023455852141 OK ( 0.64 sec) H2O-ata.inp -17.14619635966538 OK ( 0.88 sec) CN-lowdin.inp 1.000000 OK ( 0.46 sec) H-ROKS.inp -0.47437344090953 OK ( 0.66 sec) N-ROKS.inp -9.72861898224371 OK ( 0.74 sec) O2-ROKS.inp -31.86289250210088 OK ( 2.51 sec) H+solv1.inp -0.10460403923647 OK ( 1.64 sec) H2O-solv.inp -14.76967241572270 OK ( 1.99 sec) H2O-solv2.inp -14.76967241572268 OK ( 1.85 sec) H2O-xc_none.inp -13.34544335665428 OK ( 1.50 sec) dynamics.inp -15.53408184173878 OK ( 0.48 sec) CH3OH.inp - OK ( 0.55 sec) rsgrid-dist-2.inp -17.15330028497962 OK ( 1.56 sec) rsgrid-dist-3.inp -16.47649111001181 OK ( 2.28 sec) dynamics-2.inp -17.19699427513456 OK ( 2.03 sec) ghost_overlap.inp -17.10554013166123 OK ( 1.34 sec) ghost_overlap_vdw.inp -17.10561530236852 OK ( 1.24 sec) NO2-mulliken.inp 1.000000 OK ( 1.77 sec) NO2-lowdin.inp 1.000000 OK ( 1.74 sec) O2-UKS-GPW-relax_multip.inp -31.86509210046759 OK ( 0.70 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069235403 OK ( 4.77 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209571112 OK ( 17.70 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-gpw-3 (53 of 247) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-hfx-wfn-fitting (64 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718461 OK ( 4.73 sec) wfn_mix_1.inp -16.04727679178712 OK ( 2.27 sec) wfn_mix_2.inp -17.19408422718462 OK ( 8.82 sec) wfn_mix_loc-0.inp -17.18852591875699 OK ( 8.09 sec) wfn_mix_loc-1.inp -16.86459883779058 OK ( 2.35 sec) wfn_mix_loc_mark-0.inp -17.18852591875699 OK ( 7.17 sec) wfn_mix_loc_mark-1.inp -16.75084004876626 OK ( 1.62 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 5.42 sec) H2O-delta-01.inp -16.81088193410584 OK ( 7.54 sec) H2O-delta-02.inp -17.17819891050733 OK ( 3.56 sec) H2O-delta-03.inp -16.81088185881393 OK ( 7.17 sec) H2O-delta-04.inp -17.17819854564469 OK ( 3.49 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 5.02 sec) H2O_added_mos_emd.inp -17.16616425765394 OK ( 2.65 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-rtp-3 (57 of 247) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-tddfpt (65 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.03330689863478 OK ( 3.72 sec) argon06.inp -85.19494678034610 OK ( 1.97 sec) argon07.inp -85.02985035983623 OK ( 4.07 sec) argon08.inp -85.02799062154814 OK ( 4.22 sec) argon09.inp -85.03363749232177 OK ( 2.47 sec) argon10.inp -85.03362446785526 OK ( 2.58 sec) argon11.inp -84.67837136853488 OK ( 4.56 sec) argon12.inp -84.67843111943692 OK ( 5.67 sec) argon13.inp -84.82011187269210 OK ( 3.65 sec) argon14.inp -84.69943317947255 OK ( 2.13 sec) argon-beef.inp -42.46387625350553 OK ( 7.22 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.35 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 1.54 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 4.77 sec) dftd3bj_t4.inp -84.2983390350 OK ( 3.24 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-dft-vdw-corr-3 (58 of 247) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-libxc (66 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104414315 OK ( 9.29 sec) H2-block-02.inp -5.92585104414315 OK ( 9.32 sec) H2-block-03.inp -5.92585104414315 OK ( 9.79 sec) H2-block-04.inp -5.92585104414315 OK ( 9.89 sec) H2-block-05.inp -6.05772455347402 OK ( 2.48 sec) H2-block-06.inp -5.79943194406138 OK ( 14.24 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-hfx-block (60 of 247) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-ps-implicit-2-2 (67 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964072630 OK ( 8.19 sec) CH3-PBE0.inp -7.36936246289280 OK ( 6.27 sec) CH3-PBE0_TC.inp -7.35880126708421 OK ( 14.22 sec) CH4-HSE06.inp -8.07752172778332 OK ( 5.63 sec) CH4-PBE0.inp -8.07859057522323 OK ( 4.62 sec) CH4-PBE0_TC.inp -8.06493647353851 OK ( 9.28 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-hfx-wfn-fitting (64 of 247) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QMMM/QS/regtest-1 (68 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.02 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.03 sec) 1He_PBE0.inp -2.894541926125 OK ( 0.04 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.03 sec) 3He_PBE.inp -1.898978064584 OK ( 0.02 sec) 3He_PBEsol.inp -1.865368393941 OK ( 0.02 sec) 3He_PBE0.inp -1.898189558770 OK ( 0.03 sec) 3He_PBEsol0.inp -1.874085008704 OK ( 0.03 sec) 1Ne_PBE.inp -128.831202892088 OK ( 0.02 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.03 sec) 1Ne_PBE0.inp -128.836041444427 OK ( 0.03 sec) 1Ne_PBEsol0.inp -128.596981446280 OK ( 0.03 sec) 1H2_PBE.inp -1.15888443194966 OK ( 9.15 sec) 3H2_PBE.inp -0.79527067237464 OK ( 15.15 sec) 1H2_PBEsol.inp -1.14060061541862 OK ( 9.58 sec) 3H2_PBEsol.inp -0.77570074529717 OK ( 16.76 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-xc (63 of 247) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-gpw-6-2 (69 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543753 OK ( 0.45 sec) geo_opt_cg_2pnt.inp -35.282422123859682 OK ( 0.42 sec) geo_opt_cg_fit.inp -35.282422125840128 OK ( 0.89 sec) geo_opt_cg_gold.inp -35.282422125930694 OK ( 0.76 sec) geo_opt_lbfgs.inp -35.282422125160934 OK ( 0.27 sec) cell_opt_direct_bfgs.inp -35.644084205321676 OK ( 0.73 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340761 OK ( 0.89 sec) cell_opt_direct_cg_gold.inp -35.644084195146760 OK ( 2.26 sec) cell_opt_direct_lbfgs.inp -35.644084204125761 OK ( 0.45 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653614 OK ( 2.60 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084152105826 OK ( 1.44 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203939315 OK ( 3.56 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084204802084 OK ( 2.77 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084191168972 OK ( 1.24 sec) cs_geo_opt_bfgs.inp -34.165775691654957 OK ( 0.56 sec) cs_geo_opt_cg_2pnt.inp -34.165775860241894 OK ( 0.44 sec) cs_geo_opt_cg_fit.inp -34.165775838192275 OK ( 1.13 sec) cs_geo_opt_cg_gold.inp -34.165775835825656 OK ( 1.19 sec) cs_geo_opt_lbfgs.inp -34.165775670048347 OK ( 0.22 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233505 OK ( 0.86 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049027 OK ( 0.69 sec) cs_cell_opt_direct_cg_gold.inp -34.187395869391217 OK ( 2.61 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212192 OK ( 0.32 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767854 OK ( 1.63 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395702742776 OK ( 0.95 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859430353 OK ( 1.89 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395865708716 OK ( 1.52 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395820112975 OK ( 0.98 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266497 OK ( 0.67 sec) cell_sym_cubic.inp -129.122479134681157 OK ( 1.84 sec) cell_sym_hexagonal.inp -129.052065338709497 OK ( 2.30 sec) cell_sym_monoclinic.inp -129.286370303903055 OK ( 2.27 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702926581 OK ( 2.24 sec) cell_sym_none.inp -129.286370269475469 OK ( 1.96 sec) cell_sym_orthorhombic.inp -129.286369453584967 OK ( 2.05 sec) cell_sym_rhombohedral.inp -129.034371050830941 OK ( 1.57 sec) cell_sym_tetragonal_ab.inp -129.236924324745985 OK ( 1.89 sec) cell_sym_tetragonal_ac.inp -129.221951272452316 OK ( 1.91 sec) cell_sym_tetragonal_bc.inp -129.123186086823978 OK ( 1.75 sec) cell_sym_tetragonal.inp -129.236924352580246 OK ( 1.89 sec) cell_sym_triclinic.inp -129.286370346506374 OK ( 2.27 sec) cell_opt_constraint_none.inp -1210.562919202784542 OK ( 1.45 sec) cell_opt_constraint_xy.inp -1210.460826328373969 OK ( 1.50 sec) cell_opt_constraint_z.inp -1210.524637046920134 OK ( 1.26 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-opt (59 of 247) done in 84.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055457 OK ( 3.76 sec) H2O-ls-emd-ewindow.inp 0.05293807927656 OK ( 3.08 sec) H2O-ls-emd-ngs.inp -17.02550719537105 OK ( 1.40 sec) H2O-ls-rtp-bch.inp -17.08907706661390 OK ( 1.58 sec) H2O-ls-rtp.inp -17.08907732640687 OK ( 2.88 sec) H2O-ls-rtp-scf-restart.inp -17.08907732640686 OK ( 0.77 sec) H2O-ls-emd-scf-restart.inp -17.08906866055457 OK ( 1.16 sec) H2O-ls-emd-mcweeny.inp -17.08906866055456 OK ( 3.68 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336026 OK ( 1.08 sec) emd-KG.inp -18.11820168793887 OK ( 2.21 sec) H2plus-ls-rtp.inp -0.52809706445746 OK ( 2.15 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 1.76 sec) H2O-ls-emd-mixing.inp -17.08894042536039 OK ( 6.46 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556817139 OK ( 41.41 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-ls-rtp (61 of 247) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-lvlshift (71 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-12 (70 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.664207876421E+03 OK ( 68.85 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 13.13 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QMMM/SE/regtest-force-mixing (62 of 247) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-plus_u (72 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249492 OK ( 7.57 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698964 OK ( 7.15 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272539 OK ( 7.37 sec) si8_noort_broy_wc_direct_ene.inp 555.1772184963 OK ( 7.50 sec) si8_lsd_broy_stm.inp -30.92831595105483 OK ( 3.27 sec) si8_lsd_broy_wc_ene.inp 1440.4657845830 OK ( 2.50 sec) si8_lsd_broy_wc.inp 2032.3804974270 OK ( 2.70 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-gpw-6-2 (69 of 247) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-ps-implicit-1-3 (73 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.604250E+00 OK ( 3.93 sec) H2O_tddfpt-t-1.inp 0.304926E+00 OK ( 5.92 sec) NO_tddfpt-s-1.inp 0.403576E+00 OK ( 11.62 sec) NO_tddfpt-t-1.inp 0.370447E+00 OK ( 12.27 sec) H2O_tddfpt-s-2.inp 0.547986E+00 OK ( 4.37 sec) H2O_tddfpt-t-2.inp 0.548674E+00 OK ( 4.60 sec) NO_tddfpt-t-2.inp 0.409701E+00 OK ( 11.72 sec) H2O_tddfpt-s-3.inp 0.549866E+00 OK ( 4.09 sec) H2O_tddfpt-t-3.inp 0.588369E+00 OK ( 5.70 sec) NO_tddfpt-s-3.inp 0.504784E+00 OK ( 10.25 sec) NO_tddfpt-t-3.inp 0.443382E+00 OK ( 12.07 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-tddfpt (65 of 247) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-admm-4 (74 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886947 OK ( 21.03 sec) H2O_mixed_periodic_planar.inp -17.23057683721552 OK ( 21.71 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192665 OK ( 12.35 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-ps-implicit-2-2 (67 of 247) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/ATOM/regtest-1 (75 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581145 OK ( 3.43 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251469095 OK ( 4.20 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833454131 OK ( 3.90 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251473407 OK ( 8.36 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581143 OK ( 2.92 sec) H2O-hybrid-tpssh_libxc.inp -76.40464600997488 OK ( 3.02 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833454521 OK ( 7.64 sec) H2O-tpssx_libxc.inp -33.88300963207325 OK ( 1.40 sec) diamond_br89_libxc_uks.inp -11.06581614935769 OK ( 18.49 sec) diamond_br89_libxc.inp -11.06581614935770 OK ( 9.18 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-libxc (66 of 247) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-gw-ic-model (76 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205271741 OK ( 0.37 sec) H2O-qmmm-gauss-1.inp -16.70851092183909 OK ( 4.98 sec) H2O-qmmm-gauss-2.inp -16.86188849951898 OK ( 0.76 sec) H2O-qmmm-gauss-3.inp -16.83342020737358 OK ( 0.98 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 1.59 sec) H2O-qmmm-gauss-5.inp -16.86188849951898 OK ( 0.71 sec) H2O-qmmm-gauss-6.inp -16.78375982392697 OK ( 0.72 sec) H2O-qmmm-gauss-7.inp -16.89896479547879 OK ( 0.69 sec) H2O-qmmm-gauss-8.inp -16.87501328402680 OK ( 0.69 sec) H2O-qmmm-gauss-9.inp -16.69361998788067 OK ( 0.53 sec) H2O-qmmm-gauss-10.inp -16.76034008277381 OK ( 0.51 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 0.88 sec) H2O-qmmm-gauss-12.inp -16.85836829399453 OK ( 0.76 sec) H2O-qmmm-gauss-13.inp -16.67363982385441 OK ( 1.40 sec) H2O-qmmm-none-1.inp -16.8984814277 OK ( 1.22 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 3.15 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 0.71 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 1.53 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 1.46 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 2.39 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 2.37 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414134167 OK ( 12.88 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620359772 OK ( 17.11 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QMMM/QS/regtest-1 (68 of 247) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-almo-md (77 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 5.58 sec) IC_wavefunction_update.inp -2.50 OK ( 8.22 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-gw-ic-model (76 of 247) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-pao-1 (78 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109222237 OK ( 6.41 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 6.20 sec) c2h2-gpw-off.inp -12.47387109222237 OK ( 6.33 sec) c2h2-gpw-off.inp 0.261219 OK ( 6.42 sec) c2h2-gpw-reduce.inp -12.47387109222237 OK ( 6.66 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 6.66 sec) c2h2-gpw-restore.inp -12.47387109222236 OK ( 6.88 sec) c2h2-gpw-restore.inp 0.261219 OK ( 6.68 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-lvlshift (71 of 247) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-ri-mp2 (79 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 0.83 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 0.79 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.16 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.12 sec) water_massive.inp -0.643671130284E+01 OK ( 0.76 sec) water_3_dist_startC.inp -0.145189973904E-03 OK ( 0.91 sec) acn-3.inp - OK ( 1.01 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.19 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.15 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.15 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.16 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 0.64 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.41 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 0.49 sec) test_pair.inp -0.138093943980071 OK ( 0.06 sec) test_ub1.inp 3.217393655177664 OK ( 0.02 sec) test_ub2.inp 2.580760859555949 OK ( 0.02 sec) mfi.inp 0.433855168086E+00 OK ( 1.16 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 0.87 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 0.86 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 0.83 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.20 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.18 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.35 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.42 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 0.91 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 0.89 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 0.78 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 0.84 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 0.88 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 0.92 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 0.90 sec) water_3_dist_2_restr.inp 0.705966204145E-03 OK ( 0.81 sec) interface.inp -0.582242994901E+00 OK ( 0.09 sec) interface-2.inp - OK ( 0.08 sec) mfi_geo.inp 0.1229559807 OK ( 0.63 sec) mfi_geo2.inp 0.0119785072 OK ( 1.00 sec) mfi_geo3.inp 0.0000039863 OK ( 1.44 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.68 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.57 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.69 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.63 sec) argon_opt_cell.inp -0.1961398042 OK ( 10.83 sec) argon_opt_cell_ks.inp -0.1951725138 OK ( 8.18 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 0.94 sec) Si_tersoff.inp -4.9278652447 OK ( 1.80 sec) nptf_ortho.inp -0.168009364660E+01 OK ( 0.49 sec) nptf_ortho_screen.inp -0.168087079523E+01 OK ( 0.45 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.10 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.11 sec) ch4legendre.inp 0.000337730329915 OK ( 0.01 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-12 (70 of 247) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-almo-2 (80 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388133895 OK ( 1.57 sec) H2O-rks-otcg.inp 0.00810424614268 OK ( 2.18 sec) H2O-uks-diag.inp 0.00708260994890 OK ( 1.63 sec) H2O-uks-otcg.inp 0.00708256762875 OK ( 2.96 sec) H2O-rks-diag-mulliken.inp 0.04016461184322 OK ( 1.60 sec) H2O-rks-otcg-mulliken.inp 0.04016161498717 OK ( 2.52 sec) H2O-uks-diag-mulliken.inp 0.04340477284228 OK ( 1.59 sec) H2O-uks-otcg-mulliken.inp 0.04340807278262 OK ( 2.90 sec) H2O-rks-diag-lowdin.inp 0.03063888608549 OK ( 0.84 sec) H2O-rks-otcg-lowdin.inp 0.03063889566710 OK ( 0.34 sec) H2O-uks-diag-lowdin.inp 0.03279091877787 OK ( 1.02 sec) H2O-uks-otcg-lowdin.inp 0.03279099850985 OK ( 1.30 sec) H2O-rks-u_ramping.inp 0.04016157932743 OK ( 5.68 sec) H2O-uks-u_ramping.inp 0.04016672578952 OK ( 9.54 sec) H2O-rks-u_ramping_reset.inp 0.04016030392906 OK ( 7.06 sec) H2O-uks-u_ramping_reset.inp 0.04016518529596 OK ( 12.31 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-plus_u (72 of 247) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-nonortho (81 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525916 OK ( 4.10 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448824592 OK ( 3.12 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205540837 OK ( 3.27 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448824591 OK ( 3.31 sec) MD-1.inp -8.09070010110266 OK ( 12.56 sec) MD-2_OT.inp -8.08815690727264 OK ( 11.93 sec) MD-2_no_OT.inp -8.08817594712134 OK ( 11.49 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-admm-4 (74 of 247) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-gapw-4 (82 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012413 OK ( 11.65 sec) Ar_mixed_planar.inp -21.07446762463987 OK ( 10.51 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739783 OK ( 1.99 sec) Ar_spatial_dep_dielec.inp -33.08869360710990 OK ( 8.43 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132566 OK ( 23.86 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-ps-implicit-1-3 (73 of 247) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QMMM/SE/regtest (83 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845206653635 OK ( 9.91 sec) almo-md-full-x-then-scf.inp -136.986095053499270 OK ( 14.87 sec) almo-md-no-aspc.inp -136.473484271103160 OK ( 5.27 sec) xalmo-scf-md.inp -136.705599282831713 OK ( 9.77 sec) almo-md.inp -136.622582483465891 OK ( 5.74 sec) almo-md-wannier.inp -136.473478972490170 OK ( 3.59 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-almo-md (77 of 247) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-7-2 (84 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/ATOM/regtest-1 Ac.inp -24338.791030114338 OK ( 0.09 sec) Ag.inp -5315.691187428878 OK ( 0.43 sec) Al.inp -242.815232497790 OK ( 0.24 sec) Am.inp -30427.792798441995 OK ( 0.53 sec) Ar.inp -526.694446799817 OK ( 0.28 sec) As.inp -2260.822276847681 OK ( 0.40 sec) At.inp -21838.167125322849 OK ( 0.08 sec) Au.inp -19017.203789898318 OK ( 0.14 sec) Ba.inp -8135.267022793142 OK ( 0.13 sec) Be.inp -12.028666750855 OK ( 0.05 sec) Bi.inp -21538.492056252475 OK ( 0.62 sec) B.inp -24.642996122822 OK ( 0.29 sec) Bk.inp -29092.102935137074 OK ( 0.26 sec) Br.inp -2573.230344502088 OK ( 0.07 sec) Ca.inp -36.624348718726 OK ( 0.10 sec) Cd.inp -4755.162250522520 OK ( 0.04 sec) Ce.inp -7580.953295739650 OK ( 0.21 sec) Cf.inp -32945.088998311163 OK ( 0.12 sec) C.inp -37.800453482379 OK ( 0.26 sec) Cl.inp -12.014421996940 OK ( 0.08 sec) Cm.inp -32145.587504855845 OK ( 0.12 sec) Co.inp -1380.064008932945 OK ( 0.21 sec) Cr.inp -1048.280115347610 OK ( 0.27 sec) Cs.inp -7783.852858866962 OK ( 0.38 sec) Cu.inp -1660.947580362266 OK ( 0.44 sec) Dy.inp -12424.359254432469 OK ( 0.36 sec) Er.inp -13365.376348109769 OK ( 0.31 sec) Es.inp -28975.418149043573 OK ( 0.03 sec) Eu.inp -11038.900942216269 OK ( 0.27 sec) Fe.inp -1269.185907354049 OK ( 0.05 sec) F.inp -24.155930244393 OK ( 0.07 sec) Fm.inp -31274.345815344746 OK ( 0.28 sec) Fr.inp -24256.533496930304 OK ( 0.28 sec) Ga.inp -141.305136524845 OK ( 0.09 sec) Gd.inp -10382.687670791609 OK ( 0.21 sec) Ge.inp -2076.605271023549 OK ( 0.50 sec) He.inp -2.855160426154 OK ( 0.03 sec) Hf.inp -14315.157855084746 OK ( 0.24 sec) Hg.inp -18489.969415112191 OK ( 0.52 sec) H.inp -0.457648648451 OK ( 0.03 sec) Ho.inp -12061.463640656393 OK ( 0.25 sec) I.inp -6277.337937891360 OK ( 0.03 sec) In.inp -5742.002592064518 OK ( 0.38 sec) Ir.inp -16809.392853649337 OK ( 0.44 sec) K.inp -599.894767798057 OK ( 0.04 sec) Kr.inp -1202.238539503379 OK ( 0.10 sec) La.inp -8907.178393448172 OK ( 0.09 sec) Li.inp -7.448964316275 OK ( 0.03 sec) Lr.inp -33560.761446558769 OK ( 0.15 sec) Lu.inp -13847.754838319988 OK ( 0.12 sec) Md.inp -32034.920390459163 OK ( 0.17 sec) Mg.inp -199.838235999814 OK ( 0.04 sec) Mn.inp -1148.426745992361 OK ( 0.20 sec) Mo.inp -7.280764062212 OK ( 0.08 sec) Na.inp -162.164361900050 OK ( 0.60 sec) Nb.inp -3788.706944734604 OK ( 0.17 sec) Nd.inp -9285.360557295469 OK ( 0.50 sec) Ne.inp -128.741292431383 OK ( 0.41 sec) Ni.inp -1507.584369129009 OK ( 0.42 sec) N.inp -54.324392743876 OK ( 0.09 sec) No.inp -32781.062987846977 OK ( 0.15 sec) Np.inp -26324.227023421903 OK ( 0.11 sec) O.inp -74.916452218172 OK ( 0.09 sec) Os.inp -16293.593739778882 OK ( 0.22 sec) Pa.inp -25009.637645804327 OK ( 0.22 sec) Pb.inp -19523.620036653545 OK ( 0.43 sec) Pd.inp -4937.941493761923 OK ( 0.46 sec) P.inp -341.025422074613 OK ( 0.71 sec) Pm.inp -9651.249736044905 OK ( 0.30 sec) Po.inp -20670.502303047491 OK ( 0.26 sec) Pr.inp -8895.969300207924 OK ( 0.23 sec) Pt.inp -16995.855824396447 OK ( 0.22 sec) Pu.inp -27028.459891878836 OK ( 0.49 sec) Ra.inp -14723.104398983778 OK ( 0.12 sec) Rb.inp -2936.319637163678 OK ( 0.37 sec) Re.inp -15779.783125021460 OK ( 0.14 sec) Rh.inp -4682.991529519675 OK ( 0.08 sec) Rn.inp -21819.776384259429 OK ( 0.53 sec) Ru.inp -4438.882360361487 OK ( 0.24 sec) Sb.inp -6310.230407621432 OK ( 0.21 sec) Sc.inp -758.665287388327 OK ( 0.18 sec) Se.inp -2401.120959563853 OK ( 0.33 sec) Si.inp -289.360567005379 OK ( 0.24 sec) S.inp -398.093297681921 OK ( 0.23 sec) Sm.inp -10038.122558654821 OK ( 0.44 sec) Sn.inp -6019.814831869672 OK ( 0.25 sec) Sr.inp -3129.388218546489 OK ( 0.22 sec) Ta.inp -14795.474901677388 OK ( 0.31 sec) Tb.inp -11229.649115708387 OK ( 0.17 sec) Tc.inp -4206.714144398888 OK ( 0.12 sec) Te.inp -6614.277191170432 OK ( 0.36 sec) Th.inp -24362.665311390010 OK ( 0.42 sec) Ti.inp -849.069869775763 OK ( 0.28 sec) Tl.inp -18964.980392422749 OK ( 0.13 sec) Tm.inp -12943.673231341261 OK ( 0.46 sec) U.inp -25598.130377186058 OK ( 0.67 sec) V.inp -941.660675122609 OK ( 0.08 sec) W.inp -15283.018032218415 OK ( 0.29 sec) Xe.inp -5307.534782330837 OK ( 0.18 sec) Yb.inp -13395.794054369186 OK ( 0.13 sec) Y.inp -3333.557345854179 OK ( 0.13 sec) Zn.inp -1699.535304184784 OK ( 0.07 sec) Zr.inp -3536.662607697576 OK ( 0.22 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/ATOM/regtest-1 (75 of 247) done in 73.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-nonortho graphite.inp -0.192814784434E+02 OK ( 1.07 sec) graphite2.inp -0.192700098968E+02 OK ( 1.11 sec) graphite3.inp -0.192814784397E+02 OK ( 1.04 sec) graphite-stm.inp - OK ( 8.54 sec) graphite-lumo.inp -15.517030 OK ( 2.22 sec) graph_b111.inp 2.15955388E+01 OK ( 8.77 sec) graph_b111_gapw.inp 1.70661153E+01 OK ( 11.88 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-nonortho (81 of 247) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-hfx-periodic (86 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-nmr-uks-1 (85 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557669712711 OK ( 8.40 sec) RI_MP2_H2O_MME.inp -17.054236987683794 OK ( 3.31 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399834589 OK ( 5.57 sec) RI_MP2_CH3.inp -7.284101370683137 OK ( 5.12 sec) opt_basis_O_ext_init.inp -0.09704622648057 OK ( 7.36 sec) opt_basis_O_auto_gen.inp -0.09700205817474 OK ( 8.12 sec) opt_basis_O_num_func.inp -0.09706593603221 OK ( 7.13 sec) RI_MP2_CH3_auto.inp -7.284024028956113 OK ( 4.86 sec) RI_MP2_H2O_svd.inp -17.049450983959126 OK ( 4.50 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-ri-mp2 (79 of 247) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-hybrid-4 (87 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966911983 OK ( 1.07 sec) H2_pao_exp.inp -1.160920889690758 OK ( 15.37 sec) H2_pao_fock.inp -1.160920879044446 OK ( 13.74 sec) H2_pao_rotinv.inp -1.160920882471174 OK ( 3.81 sec) H2_pao_gth.inp -1.160920853940897 OK ( 7.85 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 4.98 sec) H2_pao_exp_checkgrad.inp - OK ( 1.89 sec) H2_pao_fock_checkgrad.inp - OK ( 4.15 sec) H2_pao_rotinv_checkgrad.inp - OK ( 2.46 sec) H2_pao_gth_checkgrad.inp - OK ( 7.31 sec) H2_pao_fock_checkforces.inp - OK ( 3.02 sec) H2_pao_rotinv_checkforces.inp - OK ( 3.13 sec) H2O_hybrid_ML.inp -17.187378917394305 OK ( 1.30 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-pao-1 (78 of 247) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-gapw (88 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649992089 OK ( 2.97 sec) almo-no-deloc.inp -137.557304848837759 OK ( 2.56 sec) s-almo-no-deloc.inp -376.100811006942251 OK ( 3.64 sec) FH-chain.inp -98.108319996672179 OK ( 3.89 sec) ion-pair.inp -115.006279649269146 OK ( 27.12 sec) LiF.inp -127.539319485648520 OK ( 6.12 sec) zero-electron-frag.inp -98.728605260047345 OK ( 5.89 sec) matrix-iterate.inp -127.379124535900814 OK ( 6.49 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-almo-2 (80 of 247) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-nmr-6 (89 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-gapw-4 CO.inp -111.98853660284681 OK ( 0.62 sec) CO_xastpxfh.inp -92.34078808086214 OK ( 2.02 sec) CO_xastpxfh_locall.inp -92.76703520816082 OK ( 2.54 sec) CO_xastpxfh_150Ry.inp -92.84739365620344 OK ( 3.46 sec) CO_xastpxfh_pdos.inp -92.34078808086214 OK ( 3.12 sec) H2O_gpw.inp -17.10774257571123 OK ( 2.87 sec) Ne-BP.inp -128.04346037104077 OK ( 3.22 sec) H2O_gpw_full_gapw.inp -17.10774257571100 OK ( 2.86 sec) H2O_Onopaw.inp -17.10774257571131 OK ( 3.02 sec) H2O_allnopaw.inp -16.14000416608487 OK ( 9.16 sec) H2O_Hnopaw_pp.inp -14.67461511721947 OK ( 0.40 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 1.20 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 1.19 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 1.36 sec) H2O_Onopaw_gop.inp -17.10699808931049 OK ( 2.45 sec) Fe.inp -1169.32261586004188 OK ( 0.67 sec) H2O_constant_extpot_GAPW.inp -17.15693243216040 OK ( 2.59 sec) H2O_uniform_efield_GAPW.inp -17.15696477358600 OK ( 3.90 sec) O2_xas_beta_spin.inp -20.79715367779681 OK ( 4.50 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-gapw-4 (82 of 247) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-ot-1 (90 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.64 sec) mol.inp -0.713831957463E+02 OK ( 14.89 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.22 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.21 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.05 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.09 sec) water_3_fdbg.inp -348.94150458005089 OK ( 1.66 sec) water_3_fdbg_inv.inp -352.12828908277049 OK ( 1.81 sec) water_3_full.inp -12.8190719912 OK ( 1.08 sec) water_3_full_num.inp -12.8190719693 OK ( 0.96 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 4.39 sec) water_3_walls.inp -0.127764135533E+02 OK ( 4.08 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 4.37 sec) zwitt.inp -0.336338875788E+02 OK ( 4.26 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 5.55 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 5.99 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 5.83 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 6.93 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QMMM/SE/regtest (83 of 247) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QMMM/QS/regtest-cdft (91 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 1.51 sec) CH4-PBE0_TC.inp -7.94392207396058 OK ( 4.57 sec) CH3-PBE0_TC.inp -7.34351803812911 OK ( 5.04 sec) CH3-PBE0_TC_LRC.inp -7.35848767040132 OK ( 7.16 sec) CH4-PBE0_TC_LRC.inp -7.96099821194750 OK ( 5.28 sec) farming-1.inp - OK ( 8.93 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853491 OK ( 1.52 sec) Ne-periodic-shortrange.inp -772.98184640121030 OK ( 6.63 sec) wB97X-V.inp -1.11098988553660 OK ( 2.99 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-hybrid-4 (87 of 247) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/SE/regtest-2-2 (92 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420345 OK ( 0.18 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482422974 OK ( 0.20 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549238 OK ( 0.40 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310697 OK ( 0.34 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672387 OK ( 0.43 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547741824 OK ( 0.45 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333186 OK ( 0.44 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839851 OK ( 0.47 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699593 OK ( 0.49 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184935005 OK ( 0.52 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535751 OK ( 0.36 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410289 OK ( 0.41 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843856 OK ( 0.38 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997920 OK ( 0.36 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055763 OK ( 0.38 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735594 OK ( 0.43 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106090 OK ( 0.52 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522574 OK ( 0.53 sec) UO2-switch2binary_restart-1.inp -77.426302152735076 OK ( 0.47 sec) UO2-switch2binary_restart-2.inp -77.379440574247937 OK ( 0.49 sec) UO2-switch2binary_restart-3.inp -77.372160495540058 OK ( 0.47 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184137358864 OK ( 0.52 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600962788167 OK ( 0.41 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969918737873 OK ( 1.51 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440298183958134 OK ( 1.80 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246616984 OK ( 1.13 sec) UO2-2x2x2-genpot_units.inp -77.461096432231173 OK ( 0.43 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232766 OK ( 0.38 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309457 OK ( 1.13 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722245 OK ( 0.43 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219966 OK ( 1.27 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455317 OK ( 0.33 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101305 OK ( 1.05 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618369 OK ( 0.41 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020459837 OK ( 1.32 sec) UO2-2x2x2-cascade-1.inp -77.223324647988491 OK ( 2.95 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455303 OK ( 0.32 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043114780 OK ( 0.40 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089539 OK ( 0.32 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549252 OK ( 0.33 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266393 OK ( 0.47 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972909 OK ( 0.35 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232794 OK ( 0.28 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377254 OK ( 0.40 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543743 OK ( 0.38 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549238 OK ( 0.35 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915521 OK ( 0.41 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499345 OK ( 0.37 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070523 OK ( 0.46 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774068519 OK ( 0.26 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070580 OK ( 0.25 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827853825 OK ( 1.12 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827827790 OK ( 0.20 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827854905 OK ( 0.27 sec) UO2-4x4x4-fixd.inp -619.588154772236749 OK ( 0.72 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 1.06 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 1.01 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 1.31 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 0.81 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-7-2 (84 of 247) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-gapw-1 (93 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504501117 OK ( 2.96 sec) H2O-trunc-auto.inp -75.99943504501113 OK ( 2.58 sec) H2O-coul-0.inp -76.02314790926957 OK ( 2.20 sec) H2O-trunc-auto-md.inp -0.752385976692E+02 OK ( 5.09 sec) CH3-trunc-auto.inp -39.13005531258013 OK ( 3.18 sec) CH3-trunc-1.inp -39.36116309691598 OK ( 3.83 sec) CH3-trunc-auto-md.inp -0.387264302096E+02 OK ( 7.41 sec) CH3-coul-0.inp -39.39910229688967 OK ( 3.40 sec) h2o-respa.inp -76.02310918725986 OK ( 16.48 sec) h2o-respa_restart.inp -76.02267217092306 OK ( 11.03 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-hfx-periodic (86 of 247) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-ps-implicit-1-1 (94 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414225 OK ( 0.61 sec) H2O-gapw-all.inp -75.88129901176887 OK ( 0.71 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.36 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.43 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.34 sec) H2O-gapwxc-gth.inp -17.16421780562204 OK ( 1.22 sec) H2S-gapw.inp -11.26886317833802 OK ( 0.49 sec) HF_gapw_all_LB.inp -98.78814781391758 OK ( 0.79 sec) OF_gapw_all_lsd_LB.inp -174.10093734757925 OK ( 1.61 sec) H-gapw-all.inp -0.49303180665610 OK ( 0.41 sec) He2-all.inp -5.00398521082516 OK ( 0.61 sec) He2-all-md.inp -5.02915069982271 OK ( 3.47 sec) H2O-gapw-gth-pvh.inp -17.16034506414224 OK ( 0.70 sec) H2O-gapw-all_noortho.inp -75.88145710711663 OK ( 1.31 sec) H2O-gapw-all_localize_noortho.inp 7.0317611595 OK ( 0.49 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 0.51 sec) Be_GAPW.inp -14.78558413889705 OK ( 0.51 sec) Na_atom.inp -154.80563563672214 OK ( 2.74 sec) h2o_dist.inp -17.10541211310300 OK ( 1.55 sec) H2S-gapw-gop.inp -11.25667348915573 OK ( 1.24 sec) H2S-gapw-ot.inp -11.03318649902915 OK ( 0.62 sec) H2S-gapw-gop-ot.inp -11.25777225793776 OK ( 1.41 sec) xrd.inp - OK ( 1.12 sec) HF_gapw_TPSS.inp -100.48458714818835 OK ( 15.30 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-gapw (88 of 247) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-pao-4 (95 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681314E+03 OK ( 5.09 sec) O2-UKS-NMR-2.inp 0.681849E+03 OK ( 5.85 sec) O2-UKS-NMR-3.inp 0.681173E+03 OK ( 5.30 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 2.27 sec) O2-UKS-NMR-5.inp 0.681849E+03 OK ( 5.81 sec) O2-UKS-NMR-6.inp 0.681848E+03 OK ( 5.86 sec) O2-UKS-NMR-7.inp 0.681338E+03 OK ( 5.49 sec) O2-UKS-NMR-8.inp 0.681804E+03 OK ( 6.31 sec) O2-UKS-NMR-9.inp 0.681173E+03 OK ( 5.28 sec) O2-UKS-NMR-10.inp 0.681055E+03 OK ( 5.70 sec) O2-UKS-NMR-11.inp 0.681807E+03 OK ( 5.78 sec) O2-UKS-NMR-12.inp 0.680229E+03 OK ( 5.91 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-nmr-uks-1 (85 of 247) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-kind (96 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-ot-1 H2O.inp -17.13993164015303 OK ( 0.91 sec) H2O-print.inp -17.13993164015303 OK ( 2.92 sec) H2O-OT-1.inp -17.13993288492856 OK ( 1.34 sec) H2O-OT-2.inp -17.13993271168247 OK ( 1.24 sec) H2O-OT-3.inp -17.14010565282603 OK ( 4.20 sec) H2O-OT-4.inp -17.13983663781177 OK ( 0.63 sec) H2O-OT-5.inp -17.14028119979586 OK ( 0.48 sec) H2O-OT-6.inp -17.14023441029534 OK ( 2.17 sec) H2-1.inp -0.81434928939886 OK ( 1.25 sec) H2-2.inp -0.80551808334119 OK ( 0.91 sec) H2-3.inp -0.81893458480537 OK ( 1.23 sec) Ar-14.inp -20.95260103651541 OK ( 0.32 sec) Ar-15.inp -20.94915328744440 OK ( 0.44 sec) Ar-16.inp -20.95260103651541 OK ( 0.27 sec) Ar-17.inp -20.94915310647808 OK ( 0.35 sec) Ar-18.inp -20.95260103651541 OK ( 0.25 sec) Ar-19.inp -20.94915329488925 OK ( 0.38 sec) Ar-20.inp -20.95260103651541 OK ( 0.27 sec) Ar-21.inp -20.94915329581156 OK ( 0.39 sec) H2O-7.inp -16.61131961071498 OK ( 0.35 sec) H2O-8.inp -16.81098264028681 OK ( 1.60 sec) H2O-9.inp -16.81101028499617 OK ( 1.05 sec) H2O-10.inp -16.81101154767017 OK ( 1.13 sec) H2O-OT-ASPC-1.inp -17.13993294716182 OK ( 2.06 sec) H2O-OT-ASPC-2.inp -17.13994191007622 OK ( 1.58 sec) H2O-OT-ASPC-3.inp -17.13994199188305 OK ( 2.02 sec) H2O-OT-ASPC-4.inp -17.13994198373086 OK ( 1.88 sec) H2O-OT-ASPC-5.inp -17.13993068757216 OK ( 1.33 sec) H2O-OT-ASPC-6.inp -17.13941008471565 OK ( 0.97 sec) H2O-bs_input.inp -17.13993294311398 OK ( 1.01 sec) H2O-broyden-1.inp -17.16150836007282 OK ( 2.56 sec) H2O-broyden-2.inp -17.16049547957360 OK ( 2.51 sec) H2O-inverse_up.inp -17.14017488226970 OK ( 1.92 sec) H2O-magnetic.inp 0.00000000 OK ( 0.90 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-ot-1 (90 of 247) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-polar (97 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 2.52 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 0.97 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 2.54 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 2.23 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 1.44 sec) no-gapw-1.inp 0.243661E+04 OK ( 5.83 sec) no-gapw-2.inp 0.134947E+05 OK ( 2.09 sec) no-gapw-3.inp 0.135135E+05 OK ( 2.73 sec) no-gapw-4.inp 0.380130E+03 OK ( 5.02 sec) no-gapw-5.inp 0.163574E+05 OK ( 1.60 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 2.50 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 2.37 sec) no-gapw-1-distributed.inp 0.243668E+04 OK ( 5.78 sec) no-gapw-1-replicated.inp 0.239542E+04 OK ( 6.08 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 2.52 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 1.96 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 1.32 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 0.87 sec) no-gapw-gpw-1.inp 0.162122E+04 OK ( 1.28 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.56 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 2.36 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 2.47 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-nmr-6 (89 of 247) done in 68.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QMMM/QS/regtest-cdft HeH-water-noconstraint.inp -2.95332848942802 OK ( 2.25 sec) HeH-water-cdft-state-1.inp - OK ( 10.13 sec) HeH-water-cdft-state-2.inp - OK ( 6.76 sec) HeH-water-mixed-cdft-1.inp 0.318940758388 OK ( 3.05 sec) HeH-water-mixed-cdft-2.inp 0.318940758388 OK ( 4.12 sec) HeH-water-mixed-cdft-3.inp -2.564762048097387 OK ( 8.19 sec) HeH-water-mixed-cdft-4.inp -2.564762048109313 OK ( 10.41 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QMMM/QS/regtest-cdft (91 of 247) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-5 (98 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-nmr-1 (99 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725040520 OK ( 5.98 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726265903 OK ( 6.18 sec) Ar_mixed_cuboidal.inp -21.07447022552327 OK ( 11.24 sec) Ar_mixed_cylindrical.inp -21.07447169544875 OK ( 11.36 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467316 OK ( 1.73 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467315 OK ( 1.52 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550815 OK ( 3.83 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-ps-implicit-1-1 (94 of 247) done in 46.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-kind ch2o_1.inp -22.56644338703074 OK ( 0.54 sec) ch2o_2.inp -22.56644338703074 OK ( 0.53 sec) ch2o_3.inp -59.93603129436789 OK ( 0.55 sec) ch2o_4.inp -59.93603129436720 OK ( 0.58 sec) ch2o_5.inp -22.56644338703074 OK ( 0.60 sec) ch2o_6.inp -59.93603129436840 OK ( 0.47 sec) ch2o_7.inp -22.56644338703074 OK ( 0.58 sec) ch2o_8.inp -22.56644338703071 OK ( 0.53 sec) ch2o_9.inp -22.56644338703071 OK ( 0.47 sec) H2_upf.inp -1.13501865436667 OK ( 5.97 sec) H2O_upf.inp -17.11482463931431 OK ( 9.93 sec) CH2O_upf.inp -22.74201990193795 OK ( 11.81 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-kind (96 of 247) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-almo-1 (101 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-ot-2 (100 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-gapw-1 CO.inp -110.24233125204852 OK ( 0.42 sec) CO_xastphh.inp -100.25171072119451 OK ( 0.81 sec) CO_xastphh_r.inp -90.51322995242350 OK ( 1.37 sec) CO_xastpfh.inp -79.09997117400219 OK ( 1.82 sec) CH3SH_xastpfh_overlap.inp -430.51912534155184 OK ( 14.84 sec) CH3SH_xastpfh_list.inp -430.51907934798311 OK ( 3.92 sec) c8_pmix_gapw_all.inp -302.63376739633412 OK ( 4.06 sec) c8_pmix_gapw_all_xashh.inp -297.77088288779709 OK ( 3.24 sec) c8_broy_gapw_all.inp -303.76231051465669 OK ( 0.96 sec) c8_broy_gapw_all_xashh.inp -296.95066303781130 OK ( 7.80 sec) CO_xastpfh_gsot.inp -79.09997113686535 OK ( 3.40 sec) CO_xastpflex.inp -104.77564814885726 OK ( 7.15 sec) CO_xastpflex_c0.3l0.7.inp -96.35064144739951 OK ( 1.26 sec) CO_xastpflex_c0.3.inp -96.24333752602624 OK ( 1.18 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-gapw-1 (93 of 247) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-1-4 (102 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488259133 OK ( 2.41 sec) ZrF2-PM6.inp -986.05934590965023 OK ( 1.01 sec) Hg_cat.inp -17.60873200000000 OK ( 0.16 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.04 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.04 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.05 sec) Fe2.inp -841.18110698087833 OK ( 0.28 sec) FeC.inp -545.05816363206509 OK ( 0.25 sec) FeH_1cat.inp -427.83088810217515 OK ( 0.31 sec) FeH_7cat.inp -144.32569270051405 OK ( 0.18 sec) FeH_8cat.inp -46.77363824958216 OK ( 0.23 sec) FeH_9cat.inp 11798.83943644446845 OK ( 0.04 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968341988 OK ( 2.31 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488259133 OK ( 2.62 sec) CH3Cl2.inp -675.24590158166939 OK ( 1.33 sec) c2h5cl.inp -567.95662868872853 OK ( 15.07 sec) sio2.inp -655.26147156432057 OK ( 4.97 sec) stp1.inp -1789.84713338782649 OK ( 0.27 sec) stp2.inp -1866.80999960500867 OK ( 0.28 sec) stp3.inp -1830.57737362865964 OK ( 0.29 sec) stp4.inp -1855.59205973407916 OK ( 0.27 sec) stp6.inp -1789.84713338782649 OK ( 0.24 sec) scan_zn_1w_cp2k.inp -282.31129947389320 OK ( 3.19 sec) zn_1w_debug.inp -329.29454943703593 OK ( 14.04 sec) H2O-32.inp -10178.11028409506071 OK ( 2.60 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983702 OK ( 0.40 sec) 2h2o_disp1.inp -649.05174548613297 OK ( 0.21 sec) 2h2o_disp2.inp -649.05174548613297 OK ( 0.21 sec) 2h2o_disp3.inp -649.14047694570968 OK ( 0.38 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/SE/regtest-2-2 (92 of 247) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/SE/regtest-3-4 (103 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005036 OK ( 7.37 sec) H2_dist_0.9_pao.inp -1.153696829898632 OK ( 8.11 sec) H2_dist_1.2_pao.inp -1.105593015894111 OK ( 7.44 sec) H2_dist_0.9_GP.inp -1.153605590904075 OK ( 0.55 sec) H2_dist_0.9_NN.inp -1.153602373734739 OK ( 2.41 sec) H2_dist_0.9_LAZY.inp -1.153510619357880 OK ( 0.56 sec) H2_GP_pot_checkforces.inp - OK ( 3.75 sec) H2_GP_overlap_checkforces.inp - OK ( 3.05 sec) H2_GP_r12_checkforces.inp - OK ( 3.68 sec) H2_LAZY_checkforces.inp - OK ( 3.52 sec) H2_NN_r12_checkforces.inp - OK ( 5.87 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-pao-4 (95 of 247) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-mp2-3 (104 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-polar h2o_LRraman.inp 0.00613 OK ( 0.51 sec) h2o_LRraman_loc.inp 0.00915 OK ( 8.22 sec) h2o_LRraman_noort.inp 0.02330 OK ( 2.15 sec) H2O_md_polar.inp 0.63532 OK ( 15.71 sec) xTB_LRraman.inp 0.00624 OK ( 0.27 sec) xTB_LRraman_loc.inp 0.00868 OK ( 0.25 sec) h2o_LRraman_LRI.inp 0.00426 OK ( 1.98 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-polar (97 of 247) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-sccs-2 (105 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049549435 OK ( 9.70 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-sccs-2 (105 of 247) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-dm-ls-scf-3 (106 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200878438 OK ( 6.32 sec) CH3_GPW.inp -7.299545357465923 OK ( 9.95 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-mp2-3 (104 of 247) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-hole-funct (107 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-almo-1 almo-x.inp -137.653122944336587 OK ( 2.17 sec) almo-guess.inp -137.653042893416256 OK ( 4.84 sec) almo-scf.inp -137.652214083887714 OK ( 5.51 sec) almo-d.inp -85.963944793646093 OK ( 11.80 sec) almo-fullx.inp -137.653899517584364 OK ( 2.82 sec) almo-fullx-then-scf.inp -137.653043387706020 OK ( 4.11 sec) almo-then-wannier.inp -137.653091046048388 OK ( 3.04 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-almo-1 (101 of 247) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/MC/regtest (108 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 2.52 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 1.88 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 2.85 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 2.42 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 1.82 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 2.88 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 2.54 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 2.59 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 2.71 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 2.40 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 2.65 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 2.69 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 2.47 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 2.62 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 9.40 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-nmr-1 (99 of 247) done in 53.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 11.69 sec) JAC_us.inp -0.123302841454E+03 OK ( 10.80 sec) JAC_gen.inp -0.125331681881E+03 OK ( 11.61 sec) arginine.inp 0.109450724370E+00 OK ( 0.23 sec) arginine0.inp 0.115267385339E+00 OK ( 0.21 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.20 sec) water_reord.inp 0.183700943310E-02 OK ( 0.91 sec) phenobenz.inp 0.218738848257E+00 OK ( 0.31 sec) liquid.inp -0.857747949868E+02 OK ( 1.22 sec) wat125.inp -0.201482786158E+01 OK ( 0.47 sec) wat125_Tanneal.inp 125.767 OK ( 0.42 sec) wat125_Tanneal_restart.inp 443.013 OK ( 0.39 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 0.80 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.12 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.13 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.38 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 0.71 sec) acn-2.inp - OK ( 0.97 sec) H2OFe-5_75-2.inp - OK ( 0.33 sec) I3.inp 0.130398739829E+02 OK ( 0.19 sec) water_tip4p.inp -0.111390529409E-01 OK ( 1.58 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-5 (98 of 247) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/SE/regtest-3-2 (109 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-bs (110 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-ot-2 N3-1.inp -29.59821176173586 OK ( 0.34 sec) N3-2.inp -29.65932125330402 OK ( 1.50 sec) N3-3.inp -29.49104040646090 OK ( 1.77 sec) N3-4.inp -29.21393266863626 OK ( 1.74 sec) N3-5.inp -29.50636857438247 OK ( 3.13 sec) N3-6.inp -29.47155900753485 OK ( 1.77 sec) N3-7.inp -29.34245996486468 OK ( 2.26 sec) N3-8.inp -27.49588880558368 OK ( 1.45 sec) N3-9.inp -29.51855559411141 OK ( 1.35 sec) N3-10.inp -29.76885496572859 OK ( 0.97 sec) H2O-sic-ad-1.inp -16.09479367270069 OK ( 0.48 sec) H2O-sic-ad-2.inp -16.19211475612121 OK ( 0.69 sec) H-1.inp -0.48747822927140 OK ( 0.31 sec) H-2.inp -0.48747588716604 OK ( 0.28 sec) H2O-1.inp -15.42239209734337 OK ( 0.31 sec) H2O.inp -17.16150637178076 OK ( 1.30 sec) H2O-dist-1.inp -34.28553811387586 OK ( 0.52 sec) H2O-dist-2.inp -34.28553811387585 OK ( 0.53 sec) H2O-dist-3.inp -34.28553811387586 OK ( 0.57 sec) H2O-dist-4.inp -34.28553811387586 OK ( 0.50 sec) H2O-dist-8.inp -33.47012389900128 OK ( 0.24 sec) H2_trip.inp -0.71619563505473 OK ( 0.62 sec) C-sic-1.inp -5.25260234791279 OK ( 1.45 sec) C-sic-2.inp -5.28420620593518 OK ( 0.90 sec) C_ot.inp -5.33746454516253 OK ( 0.42 sec) C_fermi.inp -5.34109284627945 OK ( 0.42 sec) Al_fermi.inp -8.17296838750617 OK ( 1.41 sec) H2O-plan-2.inp - OK ( 1.44 sec) H2O-plan-3.inp - OK ( 3.06 sec) H2O-broy.inp -15.92280592861541 OK ( 0.46 sec) H2O-dist-17.inp -33.47012389900129 OK ( 0.25 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-ot-2 (100 of 247) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-dft-filtermat (111 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668915824 OK ( 5.37 sec) Al2O3.inp -202.455703790501047 OK ( 2.62 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 4.39 sec) Co_complex.inp -134.129933981929753 OK ( 1.39 sec) N3_rp_md.inp -270.165560049583178 OK ( 8.90 sec) N3_dp_md.inp -270.165693708853496 OK ( 8.96 sec) N3_rp_dp_md.inp -270.165612978419460 OK ( 9.20 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/SE/regtest-3-4 (103 of 247) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-nmr-4 (112 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 0.67 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818486 OK ( 2.97 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106187 OK ( 1.19 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 0.94 sec) multipole_dipole.dbg_f_real.inp -0.386351982869722 OK ( 1.38 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345762 OK ( 2.28 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 1.42 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 3.25 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621586 OK ( 2.48 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.39 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.23 sec) multipole_ch_dip.dbg_st.inp 0.0000000140 OK ( 1.61 sec) multipole_ch_dip_qu.dbg_st.inp 0.0000000363 OK ( 1.02 sec) multipole_ch_qu.dbg_st.inp 0.0000000514 OK ( 0.78 sec) multipole_charge.dbg_st.inp 0.0000000017 OK ( 0.24 sec) multipole_dip_qu.dbg_st.inp 0.0000000326 OK ( 0.77 sec) multipole_dipole.dbg_st.inp 0.0000000107 OK ( 1.75 sec) multipole_quadrupole.dbg_st.inp 0.0000000579 OK ( 1.63 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 1.04 sec) water_charge_array.inp -0.396436748361E-03 OK ( 1.23 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 0.88 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 0.78 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 1.42 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 1.32 sec) argon_atprop.inp -0.211229963864E+00 OK ( 1.62 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 1.59 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 3.64 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 1.08 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-1-4 (102 of 247) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-gpw-7 (113 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931219 OK ( 3.17 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832470 OK ( 4.09 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710761742 OK ( 0.82 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850055909 OK ( 0.83 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290239776 OK ( 0.31 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605729348 OK ( 1.61 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854821465 OK ( 0.63 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835234 OK ( 3.72 sec) CH_GV09_1.0.inp -4.43307760722479 OK ( 6.41 sec) H2O_GV09_1.0.inp -13.36025091212360 OK ( 7.24 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-hole-funct (107 of 247) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-pol (114 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833346505 OK ( 4.75 sec) cu2cl6_m3_std.inp -169.43148291773565 OK ( 4.85 sec) cu2cl6_m1_clp6cud9.inp -183.98920658845893 OK ( 5.27 sec) cu2cl6_m3_clp6cud9.inp -183.76051966164891 OK ( 4.84 sec) o2.inp -31.67129696553661 OK ( 7.18 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-bs (110 of 247) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-6 (115 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 0.50 sec) H2O-32-dftb-ls-8.inp -65.156509052448342 OK ( 0.46 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112366 OK ( 0.33 sec) H2_curvy-1.inp -27.808687287777069 OK ( 1.34 sec) H2_curvy-2.inp -27.808687287777072 OK ( 3.42 sec) H2_curvy-3.inp -27.808687287777062 OK ( 1.33 sec) H2O-chebyshev-01.inp -32.574187281046825 OK ( 1.39 sec) H2O-ewindow-01.inp -17.178459065016838 OK ( 6.18 sec) H2O-dft-ecube.inp -51.496123150108929 OK ( 4.32 sec) H2O-dipole.inp 0.48621123 OK ( 2.87 sec) H2O-restart-write.inp -51.496123150108929 OK ( 2.88 sec) H2O-restart-read.inp -51.496123419141611 OK ( 1.33 sec) H2O-restart-read-curvy.inp -51.496124074418276 OK ( 1.94 sec) H2O-curvy-prop.inp -17.163926787927871 OK ( 3.31 sec) H2O-dftb-tc2-1.inp -65.156509348969877 OK ( 0.36 sec) H2O-dftb-tc2-2.inp -65.156509348964889 OK ( 0.37 sec) ch4_DIIS-TRS4.inp -7.995026750654126 OK ( 0.57 sec) cho_DIIS-TRS4.inp -22.137028020221514 OK ( 1.17 sec) C_TRS4.inp -5.308482857583256 OK ( 2.48 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-dm-ls-scf-3 (106 of 247) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-ps-implicit-1-2 (116 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641318894 OK ( 4.04 sec) Si_bulk8-2.inp -31.297821641291772 OK ( 4.23 sec) Si_bulk8-3.inp -31.297821641259588 OK ( 4.12 sec) Si_bulk8-4.inp -31.297821641284628 OK ( 4.17 sec) Si_bulk8-5.inp -31.297821638780622 OK ( 3.96 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-dft-filtermat (111 of 247) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/SE/regtest-2-1 (117 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216396079 OK ( 2.02 sec) si8_broy_kry.inp -31.06534449639876 OK ( 3.02 sec) si8_broy_kry_r.inp -31.06537126804177 OK ( 6.21 sec) H2O-meta-mindisp.inp -0.171442928644E+02 OK ( 3.07 sec) H2O-meta-mindisp2.inp -0.171500041399E+02 OK ( 3.16 sec) si8_broy_lsd.inp -31.14863007675817 OK ( 2.97 sec) md-01.inp -0.116386167897E+01 OK ( 6.13 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-gpw-7 (113 of 247) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-dft-vdw-corr-2 (118 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 1.37 sec) MC_QS_restart.inp -51.34909000 OK ( 1.62 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 3.13 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 2.87 sec) GEMC_swap_box1.inp 0.55872200 OK ( 4.87 sec) canonical.inp 0.55333815 OK ( 0.18 sec) canonical_bias.inp 0.38566238 OK ( 0.55 sec) virial.inp -.723498E+03 OK ( 0.66 sec) hmc.inp -2.49775342 OK ( 12.51 sec) MC_QS_cluster.inp -123.50714373337355 OK ( 24.09 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/MC/regtest (108 of 247) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-sparsity (119 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.03 sec) O2.inp -23.350344185743417 OK ( 2.46 sec) H2O-3.inp -23.374149178307562 OK ( 8.91 sec) N3-rp_colvar.inp -270.215634431174408 OK ( 8.59 sec) Periclase.inp -44.998481897029478 OK ( 3.47 sec) Periclase_2.inp -42.823082215679506 OK ( 7.51 sec) H2O-MNDO-KDSOd.inp -351.37908064005404 OK ( 3.31 sec) LM-KSDO.inp -5270.28169316254389 OK ( 4.40 sec) LM-KSDO-D.inp -5270.37710158086793 OK ( 6.87 sec) SiO2.inp -2190.75485733126379 OK ( 8.35 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/SE/regtest-3-2 (109 of 247) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-admm-2 (120 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797546 OK ( 5.90 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672463 OK ( 6.67 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209011 OK ( 7.18 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230254 OK ( 1.43 sec) Ar_neumann.inp -21.07453252008565 OK ( 11.14 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-ps-implicit-1-2 (116 of 247) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-double-hybrid-2 (121 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.07 sec) H2OandI-dangchang.inp -0.264972264736E+01 OK ( 8.72 sec) deca_cg.inp -0.710872118265617 OK ( 0.23 sec) deca_sc.inp -0.252779471272457 OK ( 0.35 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.06 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.07 sec) nacl_cg.inp -160.303854183954797 OK ( 1.09 sec) nacl_sc.inp -160.303854183864075 OK ( 1.92 sec) quartz_cg.inp 0.110910625643E+02 OK ( 13.29 sec) quartz_sc.inp 0.110910625668E+02 OK ( 13.61 sec) flibe.inp -0.117512040363E+01 OK ( 0.19 sec) fli_small1.inp 1.310083443876858 OK ( 0.04 sec) fli_small2.inp -0.280532103030175 OK ( 0.04 sec) fli_small3.inp -0.204261021617205 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-pol (114 of 247) done in 47.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 0.86 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 2.46 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 2.44 sec) o2-gapw-uks-1.inp 0.754484E+03 OK ( 6.80 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 0.80 sec) c2h2_list-1.inp 0.287924E+03 OK ( 3.08 sec) no_list-1.inp 0.111932E+04 OK ( 5.75 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 4.99 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 7.34 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 2.86 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 1.53 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 2.78 sec) o2-gapw-uks-restart-1.inp 0.754484E+03 OK ( 6.31 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-nmr-4 (112 of 247) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-dm-ls-scf-1 (123 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/SE/regtest (122 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985508725 OK ( 5.17 sec) H2O_DSD-BLYP.inp -76.311305833143223 OK ( 4.42 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-double-hybrid-2 (121 of 247) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-admm-dm (124 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 0.93 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 0.93 sec) JAC_distr.inp -0.123353543684E+03 OK ( 12.56 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.32 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.13 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 0.87 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.36 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 3.29 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.52 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.18 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.09 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 0.73 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 0.77 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 0.64 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 0.81 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 0.88 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 0.92 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 0.91 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 0.78 sec) cubane_15.inp 0.1143720633 OK ( 0.45 sec) cubane_0.inp 0.1143720633 OK ( 0.40 sec) cf_genpot_debug.inp - OK ( 0.24 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 1.32 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 0.79 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.59 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.10 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.09 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.09 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.37 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.31 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.22 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.26 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.27 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-6 (115 of 247) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-md-extrap (125 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587664 OK ( 1.22 sec) Ar-ref-2.inp -42.09263109461518 OK ( 1.64 sec) Ar-ref-3.inp -42.11488990470015 OK ( 6.76 sec) Ar-ref-4.inp -42.28547136845753 OK ( 8.21 sec) Ar-ref-5.inp -42.11488990470016 OK ( 3.78 sec) Ar-ref-6.inp -42.28547136845753 OK ( 4.05 sec) Ar-ref-7.inp -42.28547136845754 OK ( 4.33 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-sparsity (119 of 247) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-double-hybrid-3 (126 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273358 OK ( 0.07 sec) c2h4.inp -311.78373390456750 OK ( 0.09 sec) ch2o.inp -475.58698781898647 OK ( 0.15 sec) ch4.inp -180.05471494670982 OK ( 0.10 sec) ch4-restart.inp -180.05471494670985 OK ( 0.04 sec) h2o.inp -348.56201315272017 OK ( 0.31 sec) h2o_lsd.inp -348.56201315083564 OK ( 0.48 sec) h2op.inp -325.35457974557715 OK ( 0.15 sec) hcn.inp -346.49686119222849 OK ( 0.11 sec) hf.inp -499.98506659307861 OK ( 0.37 sec) nh4.inp -256.98965446201572 OK ( 0.18 sec) st.inp -2068.33296097919083 OK ( 0.83 sec) ch4-ot.inp -180.05385433112991 OK ( 0.37 sec) h2o_lsd-ot.inp -348.56201309940190 OK ( 7.50 sec) O-ROKS.inp -316.09951999999998 OK ( 0.04 sec) O2-ROKS.inp -641.56947944509795 OK ( 0.47 sec) NO2-ROKS.inp -746.41195758854053 OK ( 0.43 sec) hf_z.inp -499.28113628477752 OK ( 0.35 sec) h2o_meta.inp -0.127588615393E+02 OK ( 3.92 sec) H2O-PDDG.inp -327.87747718063758 OK ( 0.09 sec) b2h6_pm6.inp -191.26932146375472 OK ( 0.34 sec) ch2o_pm6.inp -440.23051289700732 OK ( 0.29 sec) hcn_pm6.inp -314.52868313880816 OK ( 0.24 sec) md.inp -233.396761017515473 OK ( 1.80 sec) O2-ROKS-PM6.inp -580.14588779285600 OK ( 0.57 sec) hcl.inp -279.22122951626670 OK ( 4.23 sec) hcl_ot.inp -279.22471953331438 OK ( 14.03 sec) hcl_z.inp -279.21403016786405 OK ( 4.34 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/SE/regtest-2-1 (117 of 247) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-ps-implicit-2-3 (127 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246289280 OK ( 5.62 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080372850 OK ( 5.66 sec) CH3-BP-CAUCHY.inp -7.36936246289280 OK ( 5.20 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080372850 OK ( 5.86 sec) CH4-BP-MO_DIAG.inp -8.07859057522323 OK ( 3.49 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522323 OK ( 3.48 sec) CH4-BP-NONE.inp -8.07630758920007 OK ( 3.50 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-admm-2 (120 of 247) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-gpw-2-2 (128 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055041135 OK ( 0.96 sec) H2-big-2.inp -27.808422055528254 OK ( 0.88 sec) H2-big-3.inp -27.808586398678845 OK ( 0.84 sec) H2-big-4.inp -27.808505168773870 OK ( 0.92 sec) H2-big-5.inp -18.233645147453657 OK ( 0.39 sec) H2-big-6.inp -18.233645147453654 OK ( 0.36 sec) H2-big-7.inp -27.808422055041149 OK ( 1.63 sec) H2-big-8.inp -27.808422055041135 OK ( 1.62 sec) H2-big-9.inp -27.808395635731472 OK ( 0.93 sec) H2-big-10.inp -27.861568765107940 OK ( 3.46 sec) H2-big-11.inp -27.861590665119969 OK ( 6.33 sec) H2-big-12.inp -27.808422055041152 OK ( 0.94 sec) H2O-32-se-ls-2.inp -91.844809918117363 OK ( 1.42 sec) H2-big-nimages.inp -27.808422055041145 OK ( 1.02 sec) H2O-32-dftb-ls-2.inp -32.574187281046825 OK ( 0.47 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537347 OK ( 1.50 sec) H2O-32-dftb-ls-3.inp -65.156508566365318 OK ( 0.47 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-dm-ls-scf-1 (123 of 247) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-epr-1 (129 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 1.47 sec) dftd3_t5.inp -0.00012095226817 OK ( 1.51 sec) dftd3_t6.inp -84.2986351038 OK ( 2.78 sec) dftd3_t7.inp -84.2986244998 OK ( 2.87 sec) dftd3_t8.inp -0.00115782786021 OK ( 4.97 sec) dftd3_t9.inp -0.00115772641844 OK ( 1.75 sec) dftd3_t10.inp -0.00117296325816 OK ( 1.61 sec) dftd3_t11.inp -84.2986400085 OK ( 2.82 sec) dftd3_t12.inp -0.00117296325816 OK ( 1.69 sec) dftd3_t13.inp -0.00045037056834 OK ( 0.50 sec) dftd3_t14.inp -0.00022349123009 OK ( 0.48 sec) argon-vdW-DF1.inp -85.01056741077613 OK ( 0.92 sec) argon-vdW-DF2.inp -85.17259771466483 OK ( 1.00 sec) argon-vdW-DF-cx.inp -84.51209337687465 OK ( 0.90 sec) argon-vdW-DF1-C09.inp -84.47124087399085 OK ( 0.89 sec) argon-vdW-DF-optB88.inp -84.80655410403901 OK ( 1.66 sec) argon-vdW-DF-optPBE.inp -84.80939078848499 OK ( 1.85 sec) argon-vdW-DF2-b86r.inp -84.59933848151866 OK ( 0.99 sec) argon-vdW-DF-cx0p.inp -42.28866253952498 OK ( 14.38 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-dft-vdw-corr-2 (118 of 247) done in 55.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523320594 OK ( 5.25 sec) CH3_B2PLYP_allelec.inp -39.834792818663466 OK ( 10.51 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-double-hybrid-3 (126 of 247) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-3 (131 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-4 (130 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-md-extrap extrap-1.inp -34.29743948288449 OK ( 1.24 sec) extrap-2.inp -34.29743973262728 OK ( 1.33 sec) extrap-3.inp -34.29743973259222 OK ( 1.25 sec) extrap-4.inp -23.96814208874559 OK ( 1.37 sec) extrap-5.inp -34.29743973259224 OK ( 1.16 sec) extrap-6.inp -34.29743996643143 OK ( 1.03 sec) extrap-7.inp -24.76644638274733 OK ( 1.33 sec) extrap-8.inp -34.29743818524955 OK ( 1.08 sec) extrap-9.inp -34.29743969070998 OK ( 1.46 sec) extrap-10.inp -34.29743973259222 OK ( 1.31 sec) extrap-1-far.inp -34.03789137521024 OK ( 1.14 sec) extrap-2-far.inp -34.03789135561566 OK ( 1.11 sec) extrap-3-far.inp -34.03789135566731 OK ( 1.14 sec) extrap-4-far.inp -34.03789135567718 OK ( 1.22 sec) extrap-5-far.inp -34.03789135566730 OK ( 1.12 sec) extrap-6-far.inp -34.03789123925031 OK ( 1.11 sec) extrap-7-far.inp -34.03789133026789 OK ( 1.30 sec) extrap-8-far.inp -34.03789135566646 OK ( 1.10 sec) extrap-9-far.inp -34.03789156693590 OK ( 1.49 sec) extrap-10-far.inp -34.03789135566731 OK ( 1.18 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-md-extrap (125 of 247) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-hybrid-3 (132 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245524883 OK ( 6.31 sec) CH3-BP-NONE_DM.inp -7.36784986949241 OK ( 5.36 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787150448 OK ( 6.17 sec) CH4-BP-NONE_DM.inp -8.07630758920027 OK ( 3.67 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364430 OK ( 3.72 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448824591 OK ( 3.16 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554813 OK ( 4.28 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-admm-dm (124 of 247) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-excl-R (133 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134796 OK ( 20.70 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400041281 OK ( 9.14 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-ps-implicit-2-3 (127 of 247) done in 31.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/SE/regtest H2O-MNDO.inp -351.41062851273358 OK ( 0.07 sec) c2h4.inp -311.78373390456750 OK ( 0.07 sec) ch2o.inp -475.58698781898789 OK ( 0.13 sec) ch4.inp -180.05471494670982 OK ( 0.07 sec) ch4-restart.inp -180.05471494670985 OK ( 0.03 sec) h2o.inp -348.56201315272000 OK ( 0.28 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.38 sec) h2op.inp -325.35457974557715 OK ( 0.13 sec) hcn.inp -346.49686119222849 OK ( 0.09 sec) hf.inp -499.98506659307844 OK ( 0.30 sec) nh4.inp -256.98965446201584 OK ( 0.15 sec) st.inp -2068.33296097468565 OK ( 0.69 sec) ch4-ot.inp -180.05385433112991 OK ( 0.31 sec) h2o_lsd-ot.inp -348.56201309940201 OK ( 6.95 sec) O-ROKS.inp -316.09951999999998 OK ( 0.04 sec) O2-ROKS.inp -641.56947944509920 OK ( 0.44 sec) NO2-ROKS.inp -746.41195754911791 OK ( 0.43 sec) c2h4_rm1.inp -306.76506723638977 OK ( 0.10 sec) h2op_2.inp -329.25843415378949 OK ( 1.12 sec) h2po4.inp -2630.34613336679513 OK ( 4.38 sec) geom.inp -5484.98115383714867 OK ( 5.62 sec) b2h6_pm6.inp -191.26932146375418 OK ( 0.27 sec) ch2o_pm6.inp -440.23051289700675 OK ( 0.28 sec) hcn_pm6.inp -314.52868313880913 OK ( 0.28 sec) H2O-MNDOD.inp -351.41062850631823 OK ( 0.45 sec) hcl.inp -277.98253318495534 OK ( 0.12 sec) brcl.inp -421.70439235613486 OK ( 0.14 sec) sih_x.inp -96.26092844300445 OK ( 0.12 sec) sih_y.inp -96.26092844300445 OK ( 0.09 sec) tio.inp -349.24954119989445 OK ( 0.13 sec) tio_noheader.inp -349.24954119989445 OK ( 0.13 sec) H2O-MNDO-si.inp -351.41062850810079 OK ( 0.09 sec) H2O-MNDO-si-nc.inp -351.41062851273358 OK ( 0.07 sec) h2o_gks.inp -312.50238362395919 OK ( 0.08 sec) h2o_gks_p.inp -312.50255232278408 OK ( 1.49 sec) h2o_gks_e.inp -312.28506268670515 OK ( 1.38 sec) ice-ewald-mol.inp -2502.02061965270013 OK ( 0.37 sec) ice-ewald-nomol.inp -2502.02061965270150 OK ( 0.41 sec) ice-ewald-r_cut.inp -2502.01852258319241 OK ( 0.40 sec) dimer_atprop.inp -697.08211512088781 OK ( 1.56 sec) h2o_vib.inp 1922.908914 OK ( 3.13 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/SE/regtest (122 of 247) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-excl-G (135 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674841392 OK ( 3.54 sec) H2O-meta.inp -17.16168353864566 OK ( 3.67 sec) H2O-meta_res0.inp -17.16173774136353 OK ( 1.54 sec) H2O-meta_res1.inp -17.16200759021188 OK ( 0.84 sec) H2O-meta_res2.inp -17.16019189138903 OK ( 2.11 sec) H2O-meta_res3.inp -17.16211383661781 OK ( 2.16 sec) H2O-tpss.inp -34.47564039699694 OK ( 1.20 sec) H2O-tpss_new.inp -34.47564039699694 OK ( 1.15 sec) farming.inp - OK ( 2.96 sec) H2O-meta_coord.inp -0.171568202244E+02 OK ( 3.35 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 1.90 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 1.91 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-gpw-2-2 (128 of 247) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QMMM/QS/regtest-3 (134 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/ATOM/regtest-2 (136 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.11 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.29 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.19 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.41 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.20 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.26 sec) al2o3.inp -0.281494799779E+03 OK ( 0.67 sec) al2o3-res.inp -0.281518554272E+03 OK ( 1.59 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.32 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.37 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.28 sec) nh3_dist_npt.inp -0.612567549413E+00 OK ( 0.42 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.29 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.31 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.29 sec) cu_eam_3.inp -0.089118611086518 OK ( 2.62 sec) NaCl.inp -0.754271873807E+02 OK ( 0.42 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.33 sec) water_2_TS.inp -0.0007023080 OK ( 2.17 sec) water_2_TS_CG.inp -0.0034700359 OK ( 5.15 sec) argon.inp -0.0001787063 OK ( 1.80 sec) 2d_pot.inp -0.3565450054 OK ( 0.06 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.41 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.34 sec) ace_ala_nme-amber.inp -0.1257394724 OK ( 0.32 sec) agpt.inp -0.292077327941E+01 OK ( 0.67 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.12 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.03 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.04 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-3 (131 of 247) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-lrigpw (137 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 7.42 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 9.58 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 9.75 sec) NO2-EPR-keys-1.inp -0.137161E-02 OK ( 6.51 sec) H2Om.inp -75.90112324269235 OK ( 5.14 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-epr-1 (129 of 247) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-lrigpw-2 (138 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.00 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 0.67 sec) nh3-meta-ref.inp - OK ( 0.30 sec) nh3-meta-ref2.inp - OK ( 0.14 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 0.67 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 0.75 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 0.68 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 0.74 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 0.68 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 0.78 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 0.71 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.07 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.28 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.23 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.25 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.25 sec) H2O-restraint_3x3.inp 0.769155421055E-03 OK ( 0.07 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.27 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.23 sec) loop.inp -0.110975214201E+01 OK ( 0.37 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.16 sec) cyhex.inp 0.334467445119E-01 OK ( 0.26 sec) cycbut.inp 0.146699955633E+00 OK ( 0.21 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.10 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.10 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.11 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.09 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.09 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.09 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.12 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.10 sec) acn_respa.inp -0.161228239673E+00 OK ( 0.72 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.23 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.46 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.20 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.18 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.17 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 0.63 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 0.58 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.14 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.14 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 0.60 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 0.77 sec) nh3-meta-walks_1r.inp 0.955868401522E-02 OK ( 0.59 sec) nh3-meta-walks_2r.inp 0.146633526518E-01 OK ( 0.65 sec) H2O-meta-combine.inp 0.103117811762E-02 OK ( 0.18 sec) lewis.inp -25.423499443424966 OK ( 0.65 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-4 (130 of 247) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-admm-3 (139 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223327 OK ( 4.27 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401855 OK ( 2.43 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312671 OK ( 2.57 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702195 OK ( 6.12 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245482540 OK ( 1.89 sec) Li-hybrid-MCY3.inp -7.46323602712941 OK ( 7.46 sec) Ne-hybrid-MCY3.inp -128.86159937483967 OK ( 4.03 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-hybrid-3 (132 of 247) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-cdft-3 (140 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-excl-R (133 of 247) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-gw-cubic (141 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166135152 OK ( 0.50 sec) C4H10-qmmm-gauss-1.inp -27.99615935895864 OK ( 0.43 sec) C4H10-qmmm-gauss-2.inp -14.5644203759 OK ( 0.58 sec) C4H10-qmmm-gauss-3.inp -16.28646466218863 OK ( 1.04 sec) C4H10-qmmm-gauss-4.inp -14.20640099629948 OK ( 0.96 sec) C4H10-qmmm-gauss-5.inp -14.20640099629949 OK ( 0.93 sec) C4H10-qmmm-gauss-6.inp -14.20640099629962 OK ( 0.93 sec) C4H10-qmmm-gauss-7.inp -14.93841856898788 OK ( 1.06 sec) C4H10-qmmm-gauss-9.inp -14.5593809075 OK ( 0.57 sec) C4H10-qmmm-gauss-10.inp -58.7819435512 OK ( 0.70 sec) C4H10-qmmm-gauss-11.inp -69.4186451941 OK ( 1.45 sec) C11H24-qmmm-gauss-0.inp -27.4305594837 OK ( 1.21 sec) sio2-qmmm-gauss-1.inp -487.25602647620707 OK ( 1.19 sec) sio2-qmmm-gauss-2.inp -487.31898447629749 OK ( 1.23 sec) sio2-qmmm-gauss-3.inp -488.02714101493734 OK ( 0.76 sec) constr.inp -28.2314151412 OK ( 2.33 sec) C4H10-qmmm-gauss-12.inp -14.20640099629963 OK ( 1.05 sec) constr_hb_mm.inp -30.72831524242599 OK ( 1.71 sec) constr_hb_qm.inp -30.55019251857210 OK ( 1.85 sec) water_3_dist.inp -0.171314409831E+02 OK ( 0.91 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QMMM/QS/regtest-3 (134 of 247) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-double-hybrid-1 (142 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.25 sec) He_1.inp -1.399307796698 OK ( 0.04 sec) He_2.inp -1.336212351224 OK ( 0.03 sec) He_3.inp -1.416270865184 OK ( 0.02 sec) He_4.inp -1.344280962964 OK ( 0.04 sec) He_5.inp -1.408879880907 OK ( 0.03 sec) F_1.inp -24.171954774816 OK ( 0.09 sec) F_2.inp -24.171954774816 OK ( 0.10 sec) F_3.inp -24.171954774816 OK ( 0.10 sec) F_4.inp -23.517790822114 OK ( 0.07 sec) F_5.inp -23.437623684262 OK ( 0.09 sec) U.inp -25598.253318868745 OK ( 4.89 sec) Ru.inp -15.9518066199 OK ( 2.21 sec) Ru_basis.inp -15.951806619855 OK ( 0.07 sec) Ru_conf.inp -15.9897774741 OK ( 4.93 sec) atom_1.inp -0.462506882641 OK ( 0.07 sec) atom_2.inp -0.356859139125 OK ( 0.06 sec) atom_3.inp -0.462506882641 OK ( 0.06 sec) atom_4.inp -0.146531730136 OK ( 0.07 sec) atom_5.inp -0.462506882641 OK ( 0.07 sec) atom_c1.inp -0.460470116001 OK ( 0.03 sec) atom_c2.inp -0.348633649362 OK ( 0.03 sec) atom_c3.inp -0.460470116001 OK ( 0.04 sec) atom_c4.inp -0.038182392054 OK ( 0.04 sec) atom_c5.inp -0.460470116001 OK ( 0.04 sec) slater_0.inp -2.847630187388 OK ( 0.01 sec) slater_1.inp -526.292493965898 OK ( 0.01 sec) slater_2.inp -24.243036046113 OK ( 0.28 sec) slater_3.inp -2.838751324071 OK ( 0.02 sec) slater_4.inp 8.063992740899 OK ( 0.04 sec) slater_5.inp 109583.1142107928 OK ( 0.06 sec) slater_6.inp 3762956.0615780852 OK ( 0.15 sec) slater_7.inp -2.8616551247 OK ( 0.78 sec) slater_8.inp -0.1875976021 OK ( 0.06 sec) slater_9.inp -525.7615443522 OK ( 0.26 sec) slater_10.inp -2.841058209720 OK ( 0.02 sec) Hg.inp -19601.624766751323 OK ( 2.82 sec) C.inp -37.799871796427 OK ( 0.25 sec) C_ADMM.inp -37.758721798835 OK ( 0.16 sec) C_tpss.inp -37.801438870459 OK ( 0.34 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/ATOM/regtest-2 (136 of 247) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-mp2-4 (143 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-excl-G (135 of 247) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-sym-3 (144 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155342367677388 OK ( 7.29 sec) H2O_B2PLYP.inp -76.294872753305597 OK ( 4.87 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-double-hybrid-1 (142 of 247) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-gpw-6-4 (145 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-cdft-3 HeH-noconstraint.inp -3.01067446615057 OK ( 1.43 sec) HeH-cdft-state-1.inp 0.048406444539 OK ( 1.86 sec) HeH-cdft-state-2.inp 1.819391902442 OK ( 2.00 sec) HeH-mixed-cdft-1.inp 509.054275707200 OK ( 0.38 sec) HeH-mixed-cdft-2.inp 509.054275707199 OK ( 0.46 sec) HeH-mixed-cdft-3.inp 544.950180204921 OK ( 0.45 sec) HeH-mixed-cdft-11.inp 616.641603572685 OK ( 0.47 sec) HeH-mixed-cdft-4.inp -2.432588089626468 OK ( 0.54 sec) HeH-mixed-cdft-5.inp -2.432588089626468 OK ( 0.59 sec) HeH-mixed-cdft-6.inp -2.438344396867006 OK ( 1.86 sec) HeH-mixed-cdft-7.inp -2.438344396867015 OK ( 1.97 sec) HeH-mixed-cdft-12.inp -2.84548287253423 OK ( 0.46 sec) HeH-mixed-cdft-8.inp 509.054275707200 OK ( 0.71 sec) HeH-mixed-cdft-9.inp -2.432588089626469 OK ( 0.83 sec) HeH-mixed-cdft-10.inp -2.438344396866997 OK ( 2.71 sec) HeH-mixed-cdft-13.inp -2.84548287253423 OK ( 0.56 sec) HeH-mixed-cdft-14.inp -2.432588089626468 OK ( 0.95 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-cdft-3 (140 of 247) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/LIBTEST (146 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198120 OK ( 3.67 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522323 OK ( 3.12 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105474 OK ( 3.91 sec) CH4-BP-CAUCHY.inp -8.07859057522322 OK ( 3.40 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105474 OK ( 3.96 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554813 OK ( 4.57 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003347859 OK ( 4.09 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-admm-3 (139 of 247) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-5-vib (147 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731290296 OK ( 5.75 sec) H2_tz2p_lri_diag.inp -1.05776908391936 OK ( 1.99 sec) H2_tz2p_lri_ot.inp -1.10263848157838 OK ( 1.85 sec) O2_opt_lribas.inp 0.0001055025 OK ( 2.31 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 2.43 sec) O2_debug_ints.inp - OK ( 1.94 sec) H2O_lri_stress.inp -17.14960221353708 OK ( 1.73 sec) H2O_lri_inv_autoselect.inp -17.14529622380545 OK ( 0.97 sec) H2O_lri_shg.inp -10.25090613732854 OK ( 1.16 sec) H2O_lri_molopt.inp -17.16068963803606 OK ( 7.52 sec) H2O_lri_ppl.inp 0.00096169 OK ( 6.52 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-lrigpw (137 of 247) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-hfx-stress (148 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557463676 OK ( 7.34 sec) H2O_ADMM_MP2.inp -17.098151921437609 OK ( 10.50 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-mp2-4 (143 of 247) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-admm-1 (149 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38599537518574 OK ( 6.19 sec) 2H2O_dpa_2.inp -34.38594665748694 OK ( 6.37 sec) 2H2O_dpa_3.inp -34.38555828060901 OK ( 6.92 sec) 2H2O_dpa_4.inp -34.32111650031818 OK ( 5.80 sec) 2H2O_dpa_5.inp -34.38555825891607 OK ( 9.81 sec) 2H2O_dpa_6.inp -34.32111653512104 OK ( 8.96 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-lrigpw-2 (138 of 247) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-sym-4 (150 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664193 OK ( 0.84 sec) c8_broy.inp -43.77621008751719 OK ( 1.06 sec) c8_broy_gop.inp -44.22132785405841 OK ( 1.99 sec) c8_broy_gapw.inp -41.31719460954808 OK ( 1.79 sec) c8_broy_gapw_gop.inp -41.82739236902273 OK ( 3.51 sec) Ne_nlcc_md.inp -70.15254024270209 OK ( 3.97 sec) c8_broy_elpa.inp -43.77621008751491 OK ( 1.08 sec) Ne_GAPW_nlcc_md.inp -70.17028025545557 OK ( 3.23 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-gpw-6-4 (145 of 247) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-sym-2 (151 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-gw-cubic G0W0_H2O_PBE0.inp 16.66 OK ( 5.54 sec) G0W0_H2O_PBE_periodic.inp 16.42 OK ( 12.02 sec) G0W0_OH_PBE.inp 11.65 OK ( 7.69 sec) G0W0_kpoints_H2O.inp 15.20 OK ( 6.95 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 1.93 sec) G0W0_OH_PBE_svd.inp 11.65 OK ( 7.56 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-gw-cubic (141 of 247) done in 45.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.05 sec) c_27_CdSb.inp - OK ( 0.06 sec) c_27_Cementite.inp - OK ( 0.09 sec) c_27_CNCl.inp - OK ( 0.06 sec) c_27_Co2Si.inp - OK ( 0.07 sec) c_27_CrB.inp - OK ( 0.04 sec) c_27_Cu3Sb.inp - OK ( 0.06 sec) c_27_CuSbS2.inp - OK ( 0.09 sec) c_27_CuTe.inp - OK ( 0.07 sec) c_27_Fe2C.inp - OK ( 0.06 sec) c_27_FeB.inp - OK ( 0.06 sec) c_27_FeS2.inp - OK ( 0.05 sec) c_27_Ga3Pt5.inp - OK ( 0.07 sec) c_27_GeS.inp - OK ( 0.08 sec) c_27_gPu.inp - OK ( 0.04 sec) c_27_HgCl2.inp - OK ( 0.05 sec) c_27_I2.inp - OK ( 0.04 sec) c_27_KCNS.inp - OK ( 0.09 sec) c_27_MgB2C2.inp - OK ( 0.14 sec) c_27_MgB4.inp - OK ( 0.11 sec) c_27_MnP.inp - OK ( 0.07 sec) c_27_MoPt2.inp - OK ( 0.06 sec) c_27_PbCl2.inp - OK ( 0.06 sec) c_27_PtSn4.inp - OK ( 0.06 sec) c_27_ReSi2.inp - OK ( 0.05 sec) c_27_Sb2O3.inp - OK ( 0.06 sec) c_27_Sb2S3.inp - OK ( 0.07 sec) c_27_sGa.inp - OK ( 0.04 sec) c_27_SnS.inp - OK ( 0.05 sec) c_27_SSi2.inp - OK ( 0.05 sec) c_27_TiO2.inp - OK ( 0.10 sec) c_27_TiS2.inp - OK ( 0.05 sec) c_27_TlF.inp - OK ( 0.05 sec) c_28_aHg.inp - OK ( 0.03 sec) c_28_arsenic.inp - OK ( 0.04 sec) c_28_bPo.inp - OK ( 0.04 sec) c_28_CO.inp - OK ( 0.05 sec) c_28_corundum.inp - OK ( 0.07 sec) c_28_CoU.inp - OK ( 0.04 sec) c_28_CuPt.inp - OK ( 0.06 sec) c_28_Ga4Ni.inp - OK ( 0.07 sec) c_28_NH3.inp - OK ( 0.06 sec) c_28_NiSSb.inp - OK ( 0.08 sec) c_29_Al12W.inp - OK ( 0.07 sec) c_29_aN2.inp - OK ( 0.04 sec) c_29_BC8.inp - OK ( 0.04 sec) c_29_bixbyite.inp - OK ( 0.15 sec) c_29_SC16.inp - OK ( 0.06 sec) c_29_skutterudite.inp - OK ( 0.08 sec) c_2_aPu.inp - OK ( 0.05 sec) c_2_Cf.inp - OK ( 0.06 sec) c_2_P2I4.inp - OK ( 0.03 sec) c_31_aMn.inp - OK ( 0.12 sec) c_31_AsCu3S4.inp - OK ( 0.06 sec) c_31_C3Pu2.inp - OK ( 0.07 sec) c_31_cl16.inp - OK ( 0.04 sec) c_31_Cu5Zn8.inp - OK ( 0.09 sec) c_31_Fe4C.inp - OK ( 0.04 sec) c_31_MgAgAs.inp - OK ( 0.11 sec) c_31_MgSnCu4.inp - OK ( 0.08 sec) c_31_SiF4.inp - OK ( 0.05 sec) c_31_sulvanite.inp - OK ( 0.06 sec) c_31_zincblende.inp - OK ( 0.06 sec) c_32_Ag2O.inp - OK ( 0.06 sec) c_32_aPo.inp - OK ( 0.03 sec) c_32_aReO3.inp - OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-sym-3 (144 of 247) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-sym-5 (153 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-gapw-3 (152 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.14 sec) wat_freq_norot.inp 1736.710173 OK ( 0.10 sec) wat_freq_freeze.inp -37.593284 OK ( 0.10 sec) wat_mode_sel.inp 3370.329819 OK ( 0.10 sec) wat_mode_sel_range.inp 7.162315 OK ( 0.11 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.47 sec) N3dye_geoopt.inp 0.5616272352 OK ( 12.29 sec) N3dye_vib_bfgs.inp 1503.828312 OK ( 2.52 sec) N3dye_vib_bfgs2.inp 1721.151828 OK ( 0.86 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.07 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 0.99 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.26 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 0.96 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-5-vib (147 of 247) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-ri-laplace-mp2 (154 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679E+00 OK ( 10.12 sec) ch3.inp 2.83902801E+01 OK ( 4.62 sec) ch4-admm.inp -7.10695116E+00 OK ( 7.22 sec) h2o.inp 1.26297507E+01 OK ( 2.99 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-hfx-stress (148 of 247) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-pexsi (155 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/LIBTEST test_01.inp - OK ( 6.28 sec) test_02.inp - OK ( 0.95 sec) test_pw.inp - OK ( 0.18 sec) test_pw_02.inp - OK ( 0.04 sec) test_pw_03.inp - OK ( 0.02 sec) test_pw_04.inp - OK ( 3.40 sec) test_pw_05.inp - OK ( 0.03 sec) test_cp_fm_gemm_01.inp - OK ( 0.13 sec) test_cp_fm_gemm_02.inp - OK ( 0.13 sec) eig.inp - OK ( 0.05 sec) dbcsr_mm_blas.inp - OK ( 0.06 sec) dbcsr_multistack.inp - OK ( 0.16 sec) dbcsr_types.inp - OK ( 0.14 sec) dbcsr_blocks_01.inp 20978908949.261909 OK ( 0.21 sec) dbcsr_blocks_02.inp 21229174127.238155 OK ( 0.22 sec) dbcsr_blocks_03.inp 21561533688.640671 OK ( 0.18 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.20 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.19 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.14 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.13 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.10 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.13 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.12 sec) dbcsr_io_1.inp - OK ( 0.07 sec) dbcsr_order_N.inp 1910924.8949438382 OK ( 2.87 sec) test_eri_mme_accuracy.inp - OK ( 1.15 sec) test_eri_mme_accuracy_longrange.inp - OK ( 1.20 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 1.02 sec) test_eri_mme_performance.inp - OK ( 2.61 sec) test_minimax.inp - OK ( 0.72 sec) test_shg_integrals_01.inp - OK ( 1.67 sec) test_shg_integrals_02.inp - OK ( 0.79 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/LIBTEST (146 of 247) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-sym-1 (156 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920483380 OK ( 5.55 sec) RI_laplace_MP2_CH3.inp -7.261764758834910 OK ( 6.14 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732493406 OK ( 6.25 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-ri-laplace-mp2 (154 of 247) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-rpa-cubic-scaling (157 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-gapw-3 CO.inp -113.27555193628881 OK ( 2.54 sec) CO_xastpxhh.inp -103.60211898340954 OK ( 6.83 sec) CO_xastpval.inp -113.27555193676115 OK ( 0.63 sec) CO_xastpxhh_loclist.inp -89.94440214366651 OK ( 1.40 sec) CO_xes_core1homo0.inp -112.77416154443722 OK ( 3.31 sec) CO_xes_core0.5.inp -103.51266887220292 OK ( 6.12 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-gapw-3 (152 of 247) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-cdft-4-3 (158 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.05 sec) c_17_rutile.inp - OK ( 0.05 sec) c_17_sCrFe.inp - OK ( 0.20 sec) c_17_SeTl.inp - OK ( 0.07 sec) c_17_Si2U3.inp - OK ( 0.05 sec) c_17_SiU3.inp - OK ( 0.04 sec) c_17_TCC.inp - OK ( 0.05 sec) c_17_ThH2.inp - OK ( 0.05 sec) c_17_V4Zn5.inp - OK ( 0.08 sec) c_17_zircon.inp - OK ( 0.09 sec) c_1_AsKSe2.inp - OK ( 0.08 sec) c_1_FeS2.inp - OK ( 0.07 sec) c_21_bainite.inp - OK ( 0.05 sec) c_21_bquartz.inp - OK ( 0.05 sec) c_21_CrSi2.inp - OK ( 0.04 sec) c_21_Mg2Ni.inp - OK ( 0.06 sec) c_22_Al5C3N.inp - OK ( 0.08 sec) c_22_bgraphite.inp - OK ( 0.05 sec) c_22_BN.inp - OK ( 0.04 sec) c_22_moissanite4.inp - OK ( 0.04 sec) c_22_moissanite6.inp - OK ( 0.06 sec) c_22_wurzite.inp - OK ( 0.04 sec) c_23_calcite.inp - OK ( 0.06 sec) c_23_Fe2P.inp - OK ( 0.05 sec) c_23_KAgCN2.inp - OK ( 0.10 sec) c_24_aLa.inp - OK ( 0.04 sec) c_24_AlB4Mg.inp - OK ( 0.07 sec) c_24_AlCCr2.inp - OK ( 0.06 sec) c_24_AlN3Ti4.inp - OK ( 0.09 sec) c_24_AsTi.inp - OK ( 0.04 sec) c_24_BNk.inp - OK ( 0.04 sec) c_24_CaCu5.inp - OK ( 0.04 sec) c_24_CaIn2.inp - OK ( 0.03 sec) c_24_CMo.inp - OK ( 0.06 sec) c_24_CoSn.inp - OK ( 0.05 sec) c_24_Ctb.inp - OK ( 0.04 sec) c_24_Cu2Te.inp - OK ( 0.06 sec) c_24_CuS.inp - OK ( 0.04 sec) c_24_graphite.inp - OK ( 0.03 sec) c_24_hcpA3.inp - OK ( 0.04 sec) c_24_idealo.inp - OK ( 0.04 sec) c_24_InNi2.inp - OK ( 0.05 sec) c_24_lavesC14.inp - OK ( 0.05 sec) c_24_lavesC36.inp - OK ( 0.08 sec) c_24_Li3N.inp - OK ( 0.04 sec) c_24_LiBC.inp - OK ( 0.06 sec) c_24_londsalite.inp - OK ( 0.04 sec) c_24_MoS2.inp - OK ( 0.07 sec) c_24_Na3As.inp - OK ( 0.04 sec) c_24_Ni3Sn.inp - OK ( 0.05 sec) c_24_NiAs.inp - OK ( 0.05 sec) c_24_sHex.inp - OK ( 0.03 sec) c_24_tridymite.inp - OK ( 0.05 sec) c_24_W2B5.inp - OK ( 0.05 sec) c_25_AgAuSe.inp - OK ( 0.07 sec) c_25_AlPS4.inp - OK ( 0.07 sec) c_25_BaS3.inp - OK ( 0.05 sec) c_27_aIrV.inp - OK ( 0.05 sec) c_27_aNp.inp - OK ( 0.05 sec) c_27_aS.inp - OK ( 0.07 sec) c_27_aU.inp - OK ( 0.03 sec) c_27_bP.inp - OK ( 0.04 sec) c_27_C3Cr7.inp - OK ( 0.12 sec) c_27_CaCl2.inp - OK ( 0.05 sec) c_27_CaTiO3.inp - OK ( 0.08 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-sym-2 (151 of 247) done in 32.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.18 sec) c_32_B6Cu.inp - OK ( 0.06 sec) c_32_BaHg11.inp - OK ( 0.12 sec) c_32_bcc.inp - OK ( 0.07 sec) c_32_bcristobalite.inp - OK ( 0.15 sec) c_32_Ca33Ge.inp - OK ( 0.15 sec) c_32_Ca7Ge.inp - OK ( 0.28 sec) c_32_causterite.inp - OK ( 0.11 sec) c_32_cferrite.inp - OK ( 0.42 sec) c_32_Cr23C6.inp - OK ( 0.37 sec) c_32_Cr3Si.inp - OK ( 0.06 sec) c_32_CsCl.inp - OK ( 0.06 sec) c_32_Cu2Mg.inp - OK ( 0.18 sec) c_32_Cu3Au.inp - OK ( 0.07 sec) c_32_diamond.inp - OK ( 0.12 sec) c_32_F3W3C.inp - OK ( 0.30 sec) c_32_fcc.inp - OK ( 0.12 sec) c_32_ferrite.inp - OK ( 0.17 sec) c_32_fluorite.inp - OK ( 0.19 sec) c_32_Ga4Ni3.inp - OK ( 0.16 sec) c_32_hausterite.inp - OK ( 0.13 sec) c_32_Heusler.inp - OK ( 0.21 sec) c_32_hferrite16.inp - OK ( 0.14 sec) c_32_hferrite54.inp - OK ( 0.17 sec) c_32_La2O3.inp - OK ( 0.09 sec) c_32_NaCl.inp - OK ( 0.17 sec) c_32_NbO.inp - OK ( 0.05 sec) c_32_NiTi2.inp - OK ( 0.15 sec) c_32_Pt3O4.inp - OK ( 0.06 sec) c_32_Sb2Tl7.inp - OK ( 0.11 sec) c_32_Si34.inp - OK ( 0.15 sec) c_32_Si46.inp - OK ( 0.11 sec) c_32_spinel.inp - OK ( 0.17 sec) c_32_UB12.inp - OK ( 0.14 sec) c_3_Te.inp - OK ( 0.03 sec) c_4_PbZrO3.inp - OK ( 0.04 sec) c_5_AgAuTe4.inp - OK ( 0.06 sec) c_5_AlCl3.inp - OK ( 0.04 sec) c_5_AsCu3S4.inp - OK ( 0.07 sec) c_5_aSe.inp - OK ( 0.10 sec) c_5_AsGa.inp - OK ( 0.04 sec) c_5_AsK3S4.inp - OK ( 0.06 sec) c_5_Au5Mn2.inp - OK ( 0.07 sec) c_5_AuTe2.inp - OK ( 0.05 sec) c_5_B2Pd5.inp - OK ( 0.07 sec) c_5_bSe.inp - OK ( 0.05 sec) c_5_CdTe.inp - OK ( 0.04 sec) c_5_CeNiC2.inp - OK ( 0.05 sec) c_5_CuO.inp - OK ( 0.05 sec) c_5_FeCaSi2O6.inp - OK ( 0.08 sec) c_5_GeS2.inp - OK ( 0.05 sec) c_5_HgBr2.inp - OK ( 0.05 sec) c_5_KClO3.inp - OK ( 0.06 sec) c_5_NiTi.inp - OK ( 0.04 sec) c_5_O2.inp - OK ( 0.03 sec) c_5_P84.inp - OK ( 0.23 sec) c_5_PdSn2.inp - OK ( 0.04 sec) c_5_Pu.inp - OK ( 0.04 sec) c_5_ZrO2.inp - OK ( 0.06 sec) c_7_AgZn.inp - OK ( 0.05 sec) c_7_BiI3.inp - OK ( 0.04 sec) c_7_cubane.inp - OK ( 0.05 sec) c_7_FeTiO3.inp - OK ( 0.05 sec) c_7_PdAl.inp - OK ( 0.08 sec) c_8_AlF3.inp - OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-sym-4 (150 of 247) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-1-2 (159 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-1-3 (160 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246289280 OK ( 5.35 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246289281 OK ( 5.24 sec) CH3-BP-NONE.inp -7.36784986949240 OK ( 5.08 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794174099 OK ( 5.28 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636704031 OK ( 4.76 sec) CH3-BP-NO_CORR_GAPW.inp -38.83876742761924 OK ( 6.49 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 5.52 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-admm-1 (149 of 247) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-rtp-2 (161 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.05 sec) c_8_Fe2P.inp - OK ( 0.06 sec) c_8_gSe.inp - OK ( 0.03 sec) c_8_Ni3S2.inp - OK ( 0.04 sec) c_9_LiNbO3.inp - OK ( 0.06 sec) c_9_moissanite.inp - OK ( 0.06 sec) c_9_NiS.inp - OK ( 0.06 sec) c_s24_CrCl3.inp - OK ( 0.07 sec) G_C1.inp - OK ( 0.03 sec) G_C2h.inp - OK ( 0.02 sec) G_C2.inp - OK ( 0.03 sec) G_C2v.inp - OK ( 0.03 sec) G_C3h.inp - OK ( 0.03 sec) G_C3.inp - OK ( 0.03 sec) G_C3v.inp - OK ( 0.03 sec) G_C4h.inp - OK ( 0.03 sec) G_C4.inp - OK ( 0.03 sec) G_C4v.inp - OK ( 0.02 sec) G_C5h.inp - OK ( 0.02 sec) G_C5.inp - OK ( 0.02 sec) G_C5v.inp - OK ( 0.02 sec) G_C6h.inp - OK ( 0.02 sec) G_C6.inp - OK ( 0.03 sec) G_C6v.inp - OK ( 0.02 sec) G_C7h.inp - OK ( 0.03 sec) G_C7.inp - OK ( 0.03 sec) G_C7v.inp - OK ( 0.03 sec) G_C8h.inp - OK ( 0.03 sec) G_C8.inp - OK ( 0.03 sec) G_C8v.inp - OK ( 0.02 sec) G_Ci.inp - OK ( 0.03 sec) G_Cinfv.inp - OK ( 0.04 sec) G_Cs.inp - OK ( 0.01 sec) G_D2d.inp - OK ( 0.02 sec) G_D2h.inp - OK ( 0.02 sec) G_D2.inp - OK ( 0.02 sec) G_D3d.inp - OK ( 0.02 sec) G_D3h.inp - OK ( 0.02 sec) G_D3.inp - OK ( 0.02 sec) G_D4d.inp - OK ( 0.05 sec) G_D4h.inp - OK ( 0.03 sec) G_D4.inp - OK ( 0.02 sec) G_D5d.inp - OK ( 0.03 sec) G_D5h.inp - OK ( 0.03 sec) G_D5.inp - OK ( 0.02 sec) G_D6d.inp - OK ( 0.02 sec) G_D6h.inp - OK ( 0.02 sec) G_D6.inp - OK ( 0.02 sec) G_D7d.inp - OK ( 0.02 sec) G_D7h.inp - OK ( 0.02 sec) G_D7.inp - OK ( 0.02 sec) G_D8d.inp - OK ( 0.02 sec) G_D8h.inp - OK ( 0.02 sec) G_D8.inp - OK ( 0.02 sec) G_Dinfh.inp - OK ( 0.02 sec) G_Ih.inp - OK ( 0.03 sec) G_I.inp - OK ( 0.06 sec) G_Kh.inp - OK ( 0.03 sec) G_Oh.inp - OK ( 0.02 sec) G_O.inp - OK ( 0.04 sec) G_S4.inp - OK ( 0.02 sec) G_S6.inp - OK ( 0.03 sec) G_S8.inp - OK ( 0.03 sec) G_Td.inp - OK ( 0.03 sec) G_Th.inp - OK ( 0.03 sec) G_T.inp - OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-sym-5 (153 of 247) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-gpw-6-3 (162 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.04 sec) c_10_Al3Ni2.inp - OK ( 0.03 sec) c_10_aSm.inp - OK ( 0.04 sec) c_10_BaPtSb.inp - OK ( 0.04 sec) c_10_bB.inp - OK ( 0.38 sec) c_10_Bi2Te3.inp - OK ( 0.04 sec) c_10_bO2.inp - OK ( 0.02 sec) c_10_CaC6.inp - OK ( 0.06 sec) c_10_caswellsiverite.inp - OK ( 0.07 sec) c_10_Fe7W6.inp - OK ( 0.06 sec) c_10_H3Ho.inp - OK ( 0.08 sec) c_10_hgraphite.inp - OK ( 0.03 sec) c_10_LiNbO3.inp - OK ( 0.06 sec) c_10_Mo2B5.inp - OK ( 0.07 sec) c_10_omega.inp - OK ( 0.04 sec) c_10_WC.inp - OK ( 0.04 sec) c_12_Al2CdS4.inp - OK ( 0.06 sec) c_12_BPO4.inp - OK ( 0.05 sec) c_13_MoNi4.inp - OK ( 0.04 sec) c_13_PdS.inp - OK ( 0.04 sec) c_13_Te4Ti5.inp - OK ( 0.03 sec) c_14_cristaobalite.inp - OK ( 0.05 sec) c_14_keatite.inp - OK ( 0.10 sec) c_14_ST12.inp - OK ( 0.05 sec) c_15_BaS3.inp - OK ( 0.04 sec) c_15_chalcopyrite.inp - OK ( 0.07 sec) c_15_PZT.inp - OK ( 0.05 sec) c_15_stannite.inp - OK ( 0.06 sec) c_17_Al2Cu.inp - OK ( 0.04 sec) c_17_Al3Ti.inp - OK ( 0.06 sec) c_17_Al3Zr.inp - OK ( 0.09 sec) c_17_Al4Ba.inp - OK ( 0.06 sec) c_17_anatase.inp - OK ( 0.05 sec) c_17_aPa.inp - OK ( 0.04 sec) c_17_AsCuSiZr.inp - OK ( 0.10 sec) c_17_AuCu.inp - OK ( 0.05 sec) c_17_B50.inp - OK ( 0.19 sec) c_17_bBeO.inp - OK ( 0.04 sec) c_17_BCT5Si.inp - OK ( 0.03 sec) c_17_bNp.inp - OK ( 0.03 sec) c_17_bSn.inp - OK ( 0.03 sec) c_17_bU.inp - OK ( 0.06 sec) c_17_Cu2Sb.inp - OK ( 0.04 sec) c_17_CuTi3.inp - OK ( 0.04 sec) c_17_Ga2Hf.inp - OK ( 0.05 sec) c_17_gCuTi.inp - OK ( 0.05 sec) c_17_HoCoGa5.inp - OK ( 0.06 sec) c_17_In2S3.inp - OK ( 0.08 sec) c_17_In.inp - OK ( 0.03 sec) c_17_Ir3Si.inp - OK ( 0.06 sec) c_17_Mn12Th.inp - OK ( 0.08 sec) c_17_Mn3O4.inp - OK ( 0.06 sec) c_17_MoB.inp - OK ( 0.05 sec) c_17_MoSi2.inp - OK ( 0.05 sec) c_17_N2.inp - OK ( 0.03 sec) c_17_NbNi8.inp - OK ( 0.09 sec) c_17_NbP.inp - OK ( 0.04 sec) c_17_PbO.inp - OK ( 0.04 sec) c_17_PPr4.inp - OK ( 0.13 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-sym-1 (156 of 247) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-15 (163 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2148541253 OK ( 2.51 sec) si8_lsd_broy_wc_list.inp 992.1692767856 OK ( 2.46 sec) si8_lsd_broy_wc_list_rst.inp 991.9475504317 OK ( 2.40 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 2.22 sec) c8_kerker.inp -44.11857062837851 OK ( 0.57 sec) c8_pmix.inp -43.56688833744322 OK ( 0.59 sec) c8_pmix_gapw.inp -41.11266625407767 OK ( 0.86 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-gpw-6-3 (162 of 247) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-hybrid-2 (164 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615057 OK ( 1.32 sec) HeH-cdft-newton-fd1.inp -2.432124886340020 OK ( 5.22 sec) HeH-cdft-md-newton-1-1.inp -2.438122049081589 OK ( 2.94 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661485400 OK ( 2.97 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661486714 OK ( 3.07 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966301759 OK ( 3.77 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-cdft-4-3 (158 of 247) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-dm-ls-scf-2 (165 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.36 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.54 sec) H+.inp 0.016349647995117 OK ( 0.35 sec) ef.inp 0.000237442973528 OK ( 0.02 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.22 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.08 sec) multipole_charge.inp -15.287642442896628 OK ( 0.04 sec) multipole_charge_check.inp -15.287641646632419 OK ( 0.04 sec) multipole_charge2.inp 6.596674009793626 OK ( 0.01 sec) multipole_charge3.inp 2.733060249900690 OK ( 0.03 sec) multipole_charge_dipole.inp -0.075070707584016 OK ( 0.01 sec) multipole_charge_quadrupole.inp -0.075069611498002 OK ( 0.01 sec) multipole_dipole.inp -0.010818588952921 OK ( 0.02 sec) multipole_dipole_quadrupole.inp -0.002019442612467 OK ( 0.01 sec) multipole_quadrupole.inp -0.001005395772078 OK ( 0.02 sec) multipole_zero.inp 0.113890035603410 OK ( 0.01 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 1.85 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 1.06 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855519 OK ( 1.39 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717476 OK ( 2.01 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400946 OK ( 0.55 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 0.64 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783028 OK ( 2.60 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514105015 OK ( 2.64 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.17 sec) multipole_charge.dbg_f_real.inp -0.445548301020569 OK ( 1.29 sec) multipole_charge.dbg_f_rec.inp -0.448621623307338 OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-1-3 (160 of 247) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-cdft-4-2 (166 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 1.04 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 1.73 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 1.15 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 1.08 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 1.09 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 1.17 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 0.60 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 1.03 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 0.49 sec) H2-rtp-efield.inp -0.82968796540245 OK ( 1.65 sec) H2-emd-efield.inp -0.894866854822E+00 OK ( 2.03 sec) H2-emd-efield-ramp.inp -0.886674608725E+00 OK ( 2.47 sec) H2-emd-efield-custom.inp -0.902238072010E+00 OK ( 2.07 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349550 OK ( 1.00 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701467904 OK ( 3.41 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-rtp-2 (161 of 247) done in 30.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 0.78 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 0.77 sec) water_3_dist.inp -0.146090953012E-03 OK ( 0.80 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.22 sec) water_hbonds_dist.inp 0.757996144598E-04 OK ( 0.83 sec) ethene.inp 0.300193181240E-02 OK ( 0.34 sec) butane.inp 0.465913117368E-01 OK ( 0.95 sec) deca_ala.inp -0.103615090453E+01 OK ( 1.77 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.34 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.51 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.31 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.20 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.23 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.27 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.25 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.14 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.24 sec) h2po4.inp -0.793833783008E+01 OK ( 0.44 sec) multi_psf.inp -0.379512460146E+01 OK ( 1.60 sec) multi_frag.inp -0.417322869047E+01 OK ( 3.31 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 2.16 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.18 sec) water_intern.inp 0.326709021725E-02 OK ( 0.08 sec) argon_msst.inp 0.400621469679E+03 OK ( 0.12 sec) argon_msst_damped.inp 0.393987889378E+03 OK ( 0.14 sec) h2.inp 0.0031286159 OK ( 0.02 sec) h2_parse.inp 0.0031286159 OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-1-2 (159 of 247) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/DFTB/regtest-nonscc (167 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-pexsi test_pexsi_md.inp -17.161733576721353 OK ( 7.63 sec) test_pexsi.inp -103.006481136711628 OK ( 4.49 sec) test_entropic_pexsi.inp -31.161826984960051 OK ( 12.55 sec) rho_mixing_pexsi.inp -43.839713739194941 OK ( 21.46 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-pexsi (155 of 247) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-2 (168 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/SE/regtest-4 (169 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581142 OK ( 2.59 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728262 OK ( 3.42 sec) CH3-hybrid-handh-lsd.inp -39.50416074421334 OK ( 3.30 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535526 OK ( 3.16 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303174 OK ( 3.03 sec) NE-hybrid-HSE03-lda.inp -128.91384797313987 OK ( 2.77 sec) NE-hybrid-HSE06-lda.inp -128.80112152310465 OK ( 2.54 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-hybrid-2 (164 of 247) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-nmr-5 (170 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977762 OK ( 0.37 sec) ace_ala_nme_pm6_01.inp -67.527159993652958 OK ( 1.51 sec) ace_ala_nme_pm6_02.inp -67.527159993653186 OK ( 1.54 sec) ace_ala_nme_pm6_03.inp -67.527159993653186 OK ( 1.56 sec) ace_ala_nme_pm6_04.inp -67.527160019356870 OK ( 1.07 sec) ace_ala_nme_pm6_05.inp -67.527160019356870 OK ( 1.15 sec) ace_ala_nme_pm6_06.inp -67.527160019356870 OK ( 1.14 sec) ace_ala_nme_pm6_07.inp -67.527159822622707 OK ( 1.38 sec) ace_ala_nme_pm6_08.inp -67.527159402693314 OK ( 1.60 sec) ace_ala_nme_pm6_09.inp -67.527159402693314 OK ( 1.68 sec) ace_ala_nme_pm6_10.inp -67.527164714464789 OK ( 1.18 sec) ace_ala_nme_pm6_11.inp -67.527159837484305 OK ( 1.12 sec) ace_ala_nme_pm6_12.inp -67.527159837484305 OK ( 1.27 sec) H2O-32-dftb-trs4.inp -32.574186126112366 OK ( 0.29 sec) H2O-32-dftb-ls-5.inp -65.156508922082025 OK ( 0.38 sec) H2O-32-dftb-ls-6.inp -65.156509160977762 OK ( 0.39 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-dm-ls-scf-2 (165 of 247) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QMMM/QS/regtest-shell-pol (171 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615058 OK ( 1.32 sec) HeH-cdft-newton-fd1backward.inp -2.80099212082396 OK ( 1.38 sec) HeH-cdft-newton-fd2.inp -2.71319843785568 OK ( 1.69 sec) HeH-cdft-newton-fd1central.inp -2.76357657099892 OK ( 1.77 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852914261573 OK ( 4.77 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516486 OK ( 1.00 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211831973290 OK ( 5.87 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-cdft-4-2 (166 of 247) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-stress (172 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.30 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.34 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.30 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.30 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.36 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.35 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.28 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.38 sec) fixed_points.inp 17.200199874623529 OK ( 0.02 sec) mtd_test0.inp -0.752844452896E-02 OK ( 5.48 sec) mtd_test0_hill.inp -0.827793953455E-02 OK ( 5.69 sec) mtd_test0_cuthill.inp -0.876148635064E-02 OK ( 5.81 sec) mtd_test0_hillslow.inp -0.975271933344E-02 OK ( 5.70 sec) mtd_test0_cuthillslow.inp -0.980794744892E-02 OK ( 6.34 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-15 (163 of 247) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-hirshfeld (173 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.10 sec) ch2o-2.inp -5.82159061359821 OK ( 0.19 sec) ch2o-3.inp -5.81373413468792 OK ( 0.18 sec) ch2o-r.inp -5.81373413468792 OK ( 0.20 sec) h2-1.inp -0.70875565358819 OK ( 0.03 sec) h2-2.inp -0.70875565358819 OK ( 0.05 sec) h2-3.inp -0.70875565358819 OK ( 0.05 sec) h2-4.inp -0.71042952969308 OK ( 0.13 sec) h2o-32_1.inp -131.08636939008781 OK ( 0.50 sec) h2o-32_2.inp -131.07999691054360 OK ( 0.41 sec) h2o-32_3.inp -131.07520911566399 OK ( 0.28 sec) h2o-32_4.inp -131.07520911521172 OK ( 2.15 sec) MoS.inp -2.99616182900092 OK ( 0.24 sec) n2.inp -4.86560729572791 OK ( 0.94 sec) s2.inp -4.83731808711857 OK ( 0.25 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.11 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.29 sec) h2o-32_atprop.inp -131.08636939008781 OK ( 0.54 sec) co2_1.inp -8.55586246566686 OK ( 0.07 sec) co2_2.inp -8.55586246566686 OK ( 0.06 sec) co2_3.inp -8.55586246566686 OK ( 0.06 sec) si_kp1.inp -10.06358203475392 OK ( 1.06 sec) si_kp2.inp - OK ( 7.08 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/DFTB/regtest-nonscc (167 of 247) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QMMM/QS/regtest-image (174 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429730555 OK ( 5.00 sec) input_shell.inp -178.836492433274600 OK ( 5.24 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QMMM/QS/regtest-shell-pol (171 of 247) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/NEB/regtest-4 (175 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.21 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.32 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.26 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.07 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.09 sec) H2O-32_SPME_res_2.inp -0.589934803323E+00 OK ( 0.10 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.10 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.09 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.20 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.10 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.31 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.09 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.08 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.20 sec) water_IPBV.inp -0.774426618721E+01 OK ( 0.48 sec) water_IPBV_flex.inp -0.642809999464E+01 OK ( 0.52 sec) sod.inp 0.119421504330E+02 OK ( 0.19 sec) sod2.inp 0.119421504330E+02 OK ( 0.18 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 0.71 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 0.87 sec) nacl_wat.inp -0.911029622425E+01 OK ( 1.48 sec) H2O-ST_debug.inp 0.0000019782 OK ( 3.31 sec) H2O-32_SPME_fixed_clv.inp -0.802202744326E-04 OK ( 0.30 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.35 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 2.98 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 2.77 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.54 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-2 (168 of 247) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-meta (176 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/SE/regtest-4 4ring1.inp -596.99320457229805 OK ( 2.73 sec) 4ring2.inp -596.99253692951004 OK ( 2.94 sec) 5ring1.inp -747.21035426294452 OK ( 2.73 sec) 5ring2.inp -747.21035426294486 OK ( 2.43 sec) 5ring3.inp -747.20965558443811 OK ( 2.68 sec) 6ring1.inp -896.90110401255515 OK ( 2.51 sec) 6ring2.inp -896.90118006226896 OK ( 2.65 sec) 6ring3.inp -896.90058084917450 OK ( 2.69 sec) 6ring4.inp -896.90057395779513 OK ( 2.63 sec) 6ring5.inp -896.90289396067021 OK ( 2.72 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/SE/regtest-4 (169 of 247) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-mp2-2 (177 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.432173E-02 OK ( 1.33 sec) LiH-stress-lda-uks.inp -5.413E-02 OK ( 2.60 sec) LiH-stress-pbe-rks.inp 3.105924E-01 OK ( 2.34 sec) LiH-stress-pbe-uks.inp 1.151E-01 OK ( 4.73 sec) SiC-stress-pbe-nlcc.inp -1.846324E+01 OK ( 1.49 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-stress (172 of 247) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-ot-refine-2 (178 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 2.64 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 2.54 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 2.02 sec) o2-gapw-uks-1.inp 0.754484E+03 OK ( 6.83 sec) o2-gapw-uks-3.inp 0.106838E+04 OK ( 6.99 sec) o2-gapw-uks-4.inp 0.766189E+03 OK ( 4.78 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-nmr-5 (170 of 247) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-gpw-2-1 (179 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641576940 OK ( 0.39 sec) htest_2.inp -17.14603641576940 OK ( 0.38 sec) htest_3.inp -17.14603641576939 OK ( 0.48 sec) htest_4.inp -17.14603641576940 OK ( 0.35 sec) htest_5.inp -17.14603641576940 OK ( 0.39 sec) htest_6.inp -17.14603641576939 OK ( 0.50 sec) htest_7.inp -17.13771713040773 OK ( 0.50 sec) htest_8.inp -17.13771713040773 OK ( 0.49 sec) htest_9.inp -17.13771713040774 OK ( 0.61 sec) hlsd_1.inp -16.81101156919301 OK ( 0.63 sec) hlsd_2.inp -16.81101156919301 OK ( 0.85 sec) hlsd_3.inp -16.81101156919300 OK ( 0.64 sec) hlsd_4.inp -16.81101156919301 OK ( 0.73 sec) hlsd_5.inp -16.81101156919301 OK ( 0.76 sec) hlsd_6.inp -16.80070757657566 OK ( 0.80 sec) hlsd_7.inp -16.80070757657564 OK ( 0.86 sec) hlsd_8.inp -16.80070757657565 OK ( 1.16 sec) hlsd_9.inp -16.80070757657565 OK ( 0.91 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-hirshfeld (173 of 247) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-dft-vdw-corr-1 (180 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976103 OK ( 3.64 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976103 OK ( 3.68 sec) Cu-H2-qmmm-image-2.inp -1.15440438006408 OK ( 3.42 sec) Cu-H2-qmmm-image-3.inp -1.11673069976121 OK ( 5.52 sec) Cu-H2-qmmm-image-4.inp -1.11520145054302 OK ( 1.46 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QMMM/QS/regtest-image (174 of 247) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QMMM/DFTB/regtest (181 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260903 OK ( 1.96 sec) 2gly_IT-NEB-CV.inp -1.78745287530123 OK ( 3.14 sec) 2gly_IT-NEB-CV-res.inp -1.79824935463133 OK ( 1.26 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379294868762 OK ( 4.80 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84459001091744 OK ( 4.47 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/NEB/regtest-4 (175 of 247) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QMMM/xTB/regtest (182 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390000E+02 OK ( 13.69 sec) acid_water_meta.inp -79.84585655592809 OK ( 2.50 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-meta (176 of 247) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-gpw-9 (183 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.160043265155601 OK ( 3.22 sec) Cubic_RPA_H2O_check_filtering.inp -17.160043265154513 OK ( 3.42 sec) Cubic_RPA_H2O_check_group_sizes.inp -17.157441957458836 OK ( 3.18 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159935990806 OK ( 2.69 sec) Cubic_RPA_CH3.inp -7.415768771743406 OK ( 5.05 sec) Cubic_RPA_check_PAOs.inp -17.149778904732329 OK ( 3.66 sec) Cubic_RPA_H2O_standard_svd.inp -17.160037461528251 OK ( 3.18 sec) RPA_kpoints_H2O.inp -17.384611910788863 OK ( 20.14 sec) RPA_kpoints_H2O_non_zero_group_sizes.inp -17.384611923796253 OK ( 22.55 sec) RPA_kpoints_from_Gamma_H2O.inp -17.384614981816163 OK ( 10.88 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-rpa-cubic-scaling (157 of 247) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QMMM/QS/regtest-gapw (184 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612482489 OK ( 9.63 sec) H2O-02.inp -17.157097357547684 OK ( 9.51 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-mp2-2 (177 of 247) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-cdft-4-1 (185 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117666934 OK ( 0.27 sec) h2o_ot_chol_diis_1.inp -17.13847256793131 OK ( 0.30 sec) h2o_ot_lwdn_1.inp -17.09607220195587 OK ( 0.28 sec) h2o_ot_lwdn_diis_1.inp -17.13832134599279 OK ( 0.37 sec) o2_ot_chol_1.inp -31.70785812512161 OK ( 0.43 sec) o2_ot_chol_diis_1.inp -31.82229826057909 OK ( 0.42 sec) o2_ot_lwdn_1.inp -31.70373819277020 OK ( 0.41 sec) o2_ot_lwdn_diis_1.inp -31.81621403028390 OK ( 0.42 sec) h2o_ot_precond_2.inp -15.99989407894976 OK ( 0.16 sec) h2o_ot_precond_3.inp -15.99989407894977 OK ( 0.15 sec) h2o_ot_precond_5.inp -15.99918948158304 OK ( 0.18 sec) h2o_ot_precond_6.inp -15.99918948158304 OK ( 0.17 sec) h2o_ot_precond_7.inp -15.97103079410610 OK ( 0.19 sec) h2o_ot_precond_8.inp -15.97103079410609 OK ( 0.16 sec) h2o_ot_precond_10.inp -16.03148125381918 OK ( 0.16 sec) h2o_ot_precond_11.inp -16.03148125381918 OK ( 0.16 sec) no_ot_precond_2.inp -24.42342773825242 OK ( 0.21 sec) no_ot_precond_3.inp -24.42342773825243 OK ( 0.23 sec) no_ot_precond_5.inp -24.52785846603323 OK ( 0.24 sec) no_ot_precond_6.inp -24.52785846603322 OK ( 0.25 sec) no_ot_precond_7.inp -24.50843741738434 OK ( 0.27 sec) no_ot_precond_8.inp -24.50843741738434 OK ( 0.28 sec) no_ot_precond_10.inp -24.51330398784121 OK ( 0.23 sec) no_ot_precond_11.inp -24.51330398784122 OK ( 0.26 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-ot-refine-2 (178 of 247) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QMMM/QS/regtest-4 (186 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.541352 OK ( 2.79 sec) H2-vib_tc.inp -5.75138548 OK ( 2.74 sec) H2O-2.inp -17.14619644954590 OK ( 0.77 sec) H2O-3.inp -17.14553123459409 OK ( 0.83 sec) H2O-4.inp -17.14677584574921 OK ( 0.83 sec) ZrO.inp -62.20520122489678 OK ( 0.43 sec) Ar-12.inp -21.04251999575906 OK ( 0.71 sec) Ar-13.inp -21.12624107439710 OK ( 0.68 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-gpw-2-1 (179 of 247) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/TMC/regtest (187 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052093827 OK ( 1.92 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.21 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.06 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.09 sec) dftd2_t4.inp -0.02785607360072 OK ( 1.23 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.28 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.24 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.36 sec) dftd3src1.inp -0.02610167828267 OK ( 3.19 sec) dftd3src2.inp -0.01190472609911 OK ( 7.47 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-dft-vdw-corr-1 (180 of 247) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-1-1 (188 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.15 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.13 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.11 sec) wdimmc_nonscc.inp -4.10169797261567 OK ( 0.12 sec) epc_1.inp -4.07357205844602 OK ( 0.14 sec) epc_2.inp -4.07355023693330 OK ( 0.10 sec) epc_3.inp -4.10500910796087 OK ( 0.17 sec) epc_4.inp -4.07358020377115 OK ( 0.19 sec) fdeb_1.inp - OK ( 1.38 sec) fdeb_2.inp - OK ( 1.35 sec) fdeb_3.inp - OK ( 1.24 sec) fdeb_4.inp - OK ( 1.71 sec) fdeb_5.inp - OK ( 1.23 sec) fdeb_6.inp - OK ( 1.58 sec) fdeb_7.inp - OK ( 2.03 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QMMM/DFTB/regtest (181 of 247) done in 20.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10962552566520 OK ( 12.95 sec) C2H4_GRRM.inp -13.92453880691064 OK ( 0.29 sec) h2o_GRRM.inp 1465.664690 OK ( 2.07 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-gpw-9 (183 of 247) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-14 (190 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-chi-1 (189 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.25 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.22 sec) wdimmc_scc.inp -5.76659939309740 OK ( 0.22 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 0.23 sec) epc_1.inp -5.77019903377017 OK ( 0.30 sec) epc_2.inp -5.77017237051011 OK ( 0.21 sec) epc_3.inp -5.77019903377017 OK ( 0.23 sec) epc_4.inp -5.77021119370205 OK ( 0.29 sec) fdeb_1.inp - OK ( 1.48 sec) fdeb_2.inp - OK ( 1.60 sec) fdeb_3.inp - OK ( 1.56 sec) fdeb_4.inp - OK ( 1.87 sec) fdeb_5.inp - OK ( 1.41 sec) fdeb_6.inp - OK ( 1.86 sec) fdeb_7.inp - OK ( 2.31 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QMMM/xTB/regtest (182 of 247) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-10 (191 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615057 OK ( 1.45 sec) HeH-cdft-secant.inp -2.43380161366961 OK ( 2.19 sec) HeH-cdft-broyden-bt1.inp -2.43247404298169 OK ( 3.55 sec) HeH-cdft-broyden-bt2.inp -2.43226496743075 OK ( 3.19 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270794575054 OK ( 2.36 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-cdft-4-1 (185 of 247) done in 16.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046728121 OK ( 1.64 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973525 OK ( 1.93 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475009 OK ( 6.77 sec) H2O-qmmm-hfx.inp -0.176043379385E+02 OK ( 5.48 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QMMM/QS/regtest-gapw (184 of 247) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-cdft-1 (193 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/TMC/regtest TMC_walltime.inp 0.71136711932820296 OK ( 2.02 sec) TMC_1pot_H2ONH4.inp 0.20328768924022111 OK ( 0.10 sec) TMC_prot_reorder.inp 4.7761910846989624 OK ( 0.63 sec) TMC_atom_swap_test.inp 0.84895905876093924 OK ( 0.23 sec) TMC_PT.inp 0.55029051152245523 OK ( 0.13 sec) TMC_NPT.inp 4.4183527090890600 OK ( 0.27 sec) TMC_NPT_2pot.inp 4.7682876287347993 OK ( 0.66 sec) TMC_NPT_2pot_2.inp 4.7658426157334590 OK ( 0.56 sec) TMC_NPT_2pot_PT.inp 4.7855708318741703 OK ( 0.35 sec) TMC_sub_box.inp - OK ( 0.53 sec) TMC_test_restart_0.inp 0.56475525941138960 OK ( 0.07 sec) TMC_test_restart_1.inp 0.55218050338752289 OK ( 0.08 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/TMC/regtest (187 of 247) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-ot-refine (192 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QMMM/SE/regtest_2 (194 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440731388 OK ( 2.11 sec) crys_per_qmmm_anal.inp -0.03306937241440 OK ( 2.11 sec) crys_per_qmmm_spln.inp -0.03306936676764 OK ( 2.04 sec) crys_per_qmmm_none.inp -0.08375440731412 OK ( 1.16 sec) acn-qmmm-re.inp -14.78512402427712 OK ( 0.61 sec) acn-conn-1.inp -291.98859621218605 OK ( 1.67 sec) wat_nacl.inp -16.691503876219254 OK ( 1.98 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QMMM/QS/regtest-4 (186 of 247) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-mp2-1 (195 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 0.73 sec) argon-nose.inp -0.169562375558E+00 OK ( 0.72 sec) argon-csvr.inp -0.170032262039E+00 OK ( 0.87 sec) argon-gle.inp -0.178882251343E+00 OK ( 0.82 sec) argon-gle_r.inp -0.170320310333E+00 OK ( 0.82 sec) water_mm3.inp 0.003534941656640 OK ( 0.01 sec) lamol.inp 0.734695738723E+00 OK ( 1.41 sec) imp_test_11.inp 0.804574647188983 OK ( 0.03 sec) imp_test_12.inp 0.804574647188983 OK ( 0.04 sec) imp_test_21.inp 0.804574647188983 OK ( 0.03 sec) imp_test_22.inp 0.804574647188983 OK ( 0.03 sec) opbend_test.inp 3.691532536434223 OK ( 0.04 sec) 11_exvdw_12_exei.inp 1.750198649929874 OK ( 0.03 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.03 sec) 12_exvdw_12_exei.inp 1.313453412771052 OK ( 0.03 sec) 12_exvdw_12_exei_list_1.inp -3.667038449883563 OK ( 0.03 sec) 12_exvdw_12_exei_list_1_check.inp -3.667038449883563 OK ( 0.04 sec) 12_exvdw_12_exei_list_2.inp 1.750198649929874 OK ( 0.03 sec) 12_exvdw_12_exei_list_2_c.inp 1.750198649929874 OK ( 0.03 sec) 12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.03 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.01 sec) ignore.inp -0.911636536623E-06 OK ( 0.08 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-14 (190 of 247) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-gapw-2 (196 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668711 OK ( 1.44 sec) water-cdft-1.inp 7.980507208154 OK ( 0.38 sec) water-cdft-2.inp 7.980507208154 OK ( 0.34 sec) water-cdft-3.inp 7.980507208154 OK ( 0.39 sec) water-cdft-4.inp 7.980507208154 OK ( 0.34 sec) water-cdft-5.inp 7.980507208154 OK ( 0.33 sec) water-cdft-6.inp 7.980507208154 OK ( 0.36 sec) water-cdft-9.inp 9.993315307080 OK ( 4.19 sec) water-cdft-7.inp 7.895327942825 OK ( 0.34 sec) water-cdft-8.inp 7.980463707323 OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-cdft-1 (193 of 247) done in 14.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 2.22 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 2.28 sec) O2-uks-chi-gpw-1.inp 0.102373E+03 OK ( 5.44 sec) O2-uks-chi-gpw-2.inp 0.102373E+03 OK ( 5.70 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-chi-1 (189 of 247) done in 18.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.18 sec) pot_input.inp 0.427871243040E-01 OK ( 0.04 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.06 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.09 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.07 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.08 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.07 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.10 sec) gmax.inp -0.108299222629E+01 OK ( 0.10 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.12 sec) argon_muc.inp -0.417066334171E+00 OK ( 0.92 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 0.92 sec) argon.inp -0.211229963864E+00 OK ( 0.84 sec) argon_npt.inp -0.205974024480E+00 OK ( 0.82 sec) water_1.inp 0.374760458659E-02 OK ( 1.09 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.14 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.15 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.12 sec) water_2.inp 0.268336530288E-02 OK ( 1.05 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 0.98 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-1-1 (188 of 247) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QMMM/QS/regtest-2-erf (197 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-md-lgvregion (198 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830622525 OK ( 0.69 sec) h2o_ot_refine_2.inp -17.09533893326594 OK ( 0.65 sec) h2o_ot_refine_diis_1.inp -17.16034285285233 OK ( 0.76 sec) h2o_ot_refine_diis_2.inp -17.13286784413787 OK ( 0.75 sec) o2_ot_refine_1.inp -31.50322326962442 OK ( 1.19 sec) o2_ot_refine_2.inp -31.29867256671145 OK ( 1.16 sec) o2_ot_refine_diis_1.inp -31.68975974949592 OK ( 1.46 sec) o2_ot_refine_diis_2.inp -31.26277230138733 OK ( 1.37 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 1.01 sec) o2_ot_refine_roks.inp -31.23722653728601 OK ( 1.13 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-ot-refine (192 of 247) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QMMM/QS/regtest-2-swave (199 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-8 (200 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235012424 OK ( 5.78 sec) Li.inp -7.442887463667666 OK ( 7.30 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-mp2-1 (195 of 247) done in 15.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 0.75 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 0.98 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 1.02 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 0.88 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.62 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 0.88 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 0.76 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 0.82 sec) Si_tersoff_qmmm.inp -3418.06809308966194 OK ( 4.32 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QMMM/SE/regtest_2 (194 of 247) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-cdft-2 (201 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-almo-eda (202 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.12 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.13 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.13 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.20 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.23 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.14 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 0.61 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 0.61 sec) nh3-meta-2.inp 0.646119453294E-02 OK ( 0.66 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 0.60 sec) nh3-meta-4.inp 0.152944525814E-01 OK ( 1.07 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 1.46 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 1.36 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.18 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 0.67 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 0.72 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 0.87 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-10 (191 of 247) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-gauss (203 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994163 OK ( 1.21 sec) NO2-ROKS.inp -203.77833570926904 OK ( 2.13 sec) C-levelshift.inp -37.44694658478200 OK ( 1.27 sec) H2-pbe-restart-run.inp -0.60698327541571 OK ( 3.35 sec) H2-pbe-restart-rerun.inp -0.60698327541577 OK ( 0.86 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-gapw-2 (196 of 247) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/SE/regtest-3-3 (204 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796691 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061196071 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560862245 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633921 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602230405 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653664 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584684 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178599 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069126080 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474165067 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340555361 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093563 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456139046 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773840 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146545 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718382166 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753631509 OK ( 0.35 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QMMM/QS/regtest-2-erf (197 of 247) done in 14.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073641197 OK ( 10.10 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-almo-eda (202 of 247) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-ot-1-vib (206 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350376127470 OK ( 1.13 sec) langevin_regions-2.inp -34.29677997265435 OK ( 1.02 sec) langevin_regions-3.inp -34.28350376127469 OK ( 1.11 sec) langevin_regions-4.inp -34.28727275621166 OK ( 1.20 sec) langevin_regions-5.inp -34.36743837328400 OK ( 1.82 sec) langevin_regions-6.inp -34.36335765695710 OK ( 1.90 sec) langevin_regions-7.inp -34.37404052082775 OK ( 1.80 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-md-lgvregion (198 of 247) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-elpa-qr (207 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-epr-2 (205 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130708 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329911 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208430418 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743675 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733718 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918724424 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301941 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786991166 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974590 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888606 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760650 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635717047 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153532481 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491835 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954617378 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259602523 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799580 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QMMM/QS/regtest-2-swave (199 of 247) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-all-electron (208 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-gauss gsscs-gsscs.inp -0.157193249321371 OK ( 0.01 sec) gss-gsscs.inp -0.178953914220066 OK ( 0.01 sec) gss-gss.inp -0.141427140569007 OK ( 0.01 sec) gss-pntcs.inp -0.166636417376163 OK ( 0.01 sec) pntcs-gsscs.inp -0.206348926910702 OK ( 0.01 sec) pntcs-pntcs.inp -0.202570939121215 OK ( 0.01 sec) pnt-gsscs.inp -0.213789292944910 OK ( 0.01 sec) pnt-gss.inp -0.191065289715061 OK ( 0.01 sec) pnt-pntcs.inp -0.206857725628395 OK ( 0.01 sec) pnt-pnt.inp -0.205901899421172 OK ( 0.01 sec) gcd.gcd.inp -0.237489897094127 OK ( 0.01 sec) gcd.pcd.inp -0.210803365501400 OK ( 0.01 sec) gc_.gcd.inp -0.195304427242750 OK ( 0.01 sec) gc_.gq_.inp -0.240496263356152 OK ( 0.01 sec) gc_.pcd.inp -0.186788602367862 OK ( 0.02 sec) g_d.g_d.inp 0.002890736790409 OK ( 0.04 sec) g_d.p_d.inp 0.001676117356686 OK ( 0.01 sec) pcd.gcd.inp -0.210803365501400 OK ( 0.01 sec) pcd.pcd.inp -0.247802765044786 OK ( 0.01 sec) pc_.gcd.inp -0.186788602367862 OK ( 0.01 sec) pc_.gq_.inp -0.212546527552354 OK ( 0.01 sec) pc_.pcd.inp -0.190337985083343 OK ( 0.01 sec) pc_.pq_.inp -0.251871329336476 OK ( 0.01 sec) p_d.g_d.inp 0.001676117356686 OK ( 0.01 sec) p_d.p_d.inp 0.003912081049702 OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-gauss (203 of 247) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-hybrid-1 (209 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615058 OK ( 1.43 sec) He+-noconstraint.inp -2.05007934458371 OK ( 0.41 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.50 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.36 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.41 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.35 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.42 sec) HeH-cdft-9.inp -0.000000000000 OK ( 0.47 sec) HeH-cdft-5.inp 0.1451730893007 OK ( 0.81 sec) HeH-cdft-6.inp 0.1451730893007 OK ( 0.71 sec) HeH-cdft-7.inp 0.1451730893007 OK ( 0.69 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.34 sec) HeH-cdft-10.inp 0.000000000000 OK ( 0.51 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-cdft-2 (201 of 247) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/FARMING/regtest-1 (210 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 2.00 sec) G87_2.inp -0.145433971013E+01 OK ( 2.10 sec) G96.inp -0.136974966200E+01 OK ( 2.06 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 2.17 sec) water.inp -0.217671791223E-04 OK ( 1.01 sec) water_vel.inp 0.326955141887E-03 OK ( 0.93 sec) water_2.inp 0.210987116850E-02 OK ( 1.07 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-8 (200 of 247) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/TMC/regtest_ana_post_proc (211 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-elpa-qr si128-elpa.inp 0.24150048520094 OK ( 1.90 sec) si128-elpa-qr.inp 0.24150048520094 OK ( 1.89 sec) si128-elpa-qr-unsafe.inp 0.24150048520094 OK ( 1.86 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-elpa-qr (207 of 247) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/FE/regtest-1 (212 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/TMC/regtest_ana_post_proc TMC_ana_create_traj_without_ana.inp - OK ( 0.35 sec) TMC_ana_density.inp 0.13965929400215982 OK ( 0.07 sec) TMC_ana_G_R.inp 5.1211942058198472E-003 OK ( 0.09 sec) TMC_ana_dip_cl.inp 0.24431502075681572 OK ( 0.05 sec) TMC_ana_deviation.inp 0.76812571375286065 OK ( 0.07 sec) TMC_ana_all.inp 0.76812571375286065 OK ( 0.08 sec) TMC_ana_extend_trajectory.inp - OK ( 0.38 sec) TMC_ana_restart.inp 0.75766069922260437 OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/TMC/regtest_ana_post_proc (211 of 247) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-9 (213 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 1.53 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 1.86 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 4.04 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-all-electron (208 of 247) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-ot-refine-3 (214 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/FARMING/regtest-1 farming-1.inp - OK ( 0.61 sec) farming-2.inp - OK ( 0.80 sec) farming-3.inp - OK ( 0.36 sec) farming-4.inp - OK ( 0.83 sec) farming-5.inp - OK ( 0.79 sec) farming-6.inp - OK ( 0.29 sec) farming-7.inp - OK ( 0.58 sec) farming-8.inp - OK ( 0.55 sec) farming-9.inp - OK ( 0.08 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/FARMING/regtest-1 (210 of 247) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-11 (215 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377881213 OK ( 2.48 sec) wfn_ex2.inp -636.12635360967352 OK ( 2.26 sec) wfn_ex3.inp -636.12635356502437 OK ( 2.40 sec) wfn_ex4.inp -636.12635359100307 OK ( 2.66 sec) H2O-4.inp -636.04298707892519 OK ( 3.83 sec) LiH.inp 1.045281E+01 OK ( 0.63 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/SE/regtest-3-3 (204 of 247) done in 18.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088575 OK ( 2.33 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104157 OK ( 2.40 sec) H2O-hybrid-pbe0.inp -76.31995335312671 OK ( 2.27 sec) H2O-hybrid-b3lyp.inp -76.37338940401852 OK ( 2.24 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-hybrid-1 (209 of 247) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-as (216 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-rtp-1 (217 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 8.44 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 2.66 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 3.68 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-epr-2 (205 of 247) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-13 (218 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 2.65 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 2.70 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 2.68 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/FE/regtest-1 (212 of 247) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-nmr-3 (219 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.40 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.25 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.21 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.37 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.32 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.21 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.32 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.26 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.21 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.27 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.21 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.25 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.19 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-9 (213 of 247) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/NEB/regtest-2 (220 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.009948 OK ( 1.04 sec) H2O-VIB-MS-INT-2.inp 0.009948 OK ( 1.10 sec) vib-mixed.inp 2160.694012 OK ( 2.93 sec) dip-mixed.inp -17.248506334900540 OK ( 0.86 sec) vib-int-mixed.inp 2284.491113 OK ( 12.54 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-ot-1-vib (206 of 247) done in 22.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715681653 OK ( 0.42 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715681654 OK ( 0.42 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200231908 OK ( 0.78 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200231905 OK ( 0.71 sec) h2o_ot_refine_3.inp -17.08884672062653 OK ( 0.32 sec) h2o_ot_refine_4.inp -17.11857283462035 OK ( 0.27 sec) o2_ot_refine_3.inp -31.60858514412411 OK ( 0.45 sec) o2_ot_refine_4.inp -31.58768162894825 OK ( 0.41 sec) h2o_ot_precond_1.inp -16.05766867320427 OK ( 0.20 sec) h2o_ot_precond_2.inp -16.06790080245652 OK ( 0.18 sec) h2o_ot_precond_3.inp -16.02559849773784 OK ( 0.21 sec) h2o_ot_precond_4.inp -15.85782186381703 OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-ot-refine-3 (214 of 247) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-cdft-3-1 (221 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.22 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.21 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.22 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.21 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.26 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.22 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.23 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.19 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.28 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.22 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.27 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.20 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.26 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-11 (215 of 247) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-mom-1 (222 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/NEB/regtest-1 (223 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-as h2o.inp -17.12434837099558 OK ( 1.52 sec) be.inp -14.49107600944465 OK ( 6.25 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-as (216 of 247) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-pao-3 (224 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564988 OK ( 1.66 sec) H2plus-rtp-1.inp -0.52809706564988 OK ( 0.69 sec) H2-rtp.inp -0.90223968349591 OK ( 1.01 sec) H2-emd.inp -0.902240019418E+00 OK ( 1.40 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 0.89 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 1.61 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-rtp-1 (217 of 247) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/optimize_input/regtest-1 (225 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-13 pc-222.inp -0.105177118522E+02 OK ( 4.18 sec) check_ex_14.inp 0.005020140884419 OK ( 0.07 sec) test_ex_14.inp 0.005020140884419 OK ( 0.08 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.04 sec) H2O2_auto_excl.inp 1.344430914415782 OK ( 0.01 sec) H2O2_topo_excl.inp 1.351188670996930 OK ( 0.01 sec) SF6_auto_excl.inp 0.036554090374405 OK ( 0.01 sec) SF6_topo_excl.inp 0.050504879801888 OK ( 0.01 sec) Pt_1H2O_eam_tersoff.inp -0.323317211983553 OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-13 (218 of 247) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-spin-spin-1 (226 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383607203 OK ( 1.12 sec) 2gly_DIIS-NEB.inp -2.62726002521103 OK ( 0.93 sec) 2gly_DIIS-SD-NEB.inp -0.92697352460279 OK ( 0.52 sec) 2gly_DIIS-SD-2.inp -1.06490775790861 OK ( 0.88 sec) 2gly_DIIS-DNEB.inp -1.91989337360662 OK ( 0.94 sec) 2gly_DIIS-SM.inp 1.75820641299328 OK ( 0.91 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/NEB/regtest-2 (220 of 247) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-properties/resp (227 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 4.07 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 2.30 sec) no-gapw-nics.inp 0.165144E+05 OK ( 1.59 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-nmr-3 (219 of 247) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-nmr-2 (228 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153457 OK ( 0.70 sec) He_pao_initguess_exp.inp -2.888972913350901 OK ( 0.43 sec) He_pao_initguess_fock.inp -2.888972913350901 OK ( 0.35 sec) He_pao_initguess_rotinv.inp -2.888972913350901 OK ( 0.39 sec) He_pao_initguess_gth.inp -2.888972913350901 OK ( 0.40 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-pao-3 (224 of 247) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/SE/regtest-3-1 (229 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775137 OK ( 0.91 sec) 2gly_CI-NEB.inp -0.18925537289879 OK ( 1.09 sec) 2gly_EB-NEB.inp 49.32408422891255 OK ( 0.90 sec) 2gly_IT-NEB.inp 0.38518828458706 OK ( 0.82 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/NEB/regtest-1 (223 of 247) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-field (230 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.10 sec) driver.inp 0.1072347063760515E+03 OK ( 0.42 sec) driver-restart.inp 0.1076965059321599E+03 OK ( 0.81 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.21 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/optimize_input/regtest-1 (225 of 247) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/FE/regtest-3 (231 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615057 OK ( 1.47 sec) HeH-cdft-state-1.inp 0.048406444550 OK ( 1.87 sec) HeH-cdft-state-2-reversed.inp -1.819391902441 OK ( 2.03 sec) HeH-mixed-cdft-reversed-1.inp 616.641603573094 OK ( 0.57 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-cdft-3-1 (221 of 247) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-optbas (232 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524416964 OK ( 0.73 sec) h2o_pbe_mom_s1.inp -16.95846444424902 OK ( 0.71 sec) h2o_pbe_mom_s2.inp -16.85959056542187 OK ( 0.65 sec) h2o_pbe_mom_s3.inp -16.81975343064440 OK ( 0.63 sec) h2o_pbe_t1.inp -16.96729857609427 OK ( 0.79 sec) h2o_pbe_mom_t2.inp -16.87080862223540 OK ( 0.63 sec) h2o_pbe_mom_t3.inp -16.82720533369756 OK ( 0.63 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-mom-1 (222 of 247) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-elpa (233 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-field efield.inp - OK ( 0.14 sec) dfield.inp - OK ( 0.10 sec) efield_md.inp 0.374760458659E-02 OK ( 0.88 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-field (230 of 247) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-elpa H2O-6.inp -17.14603641576940 OK ( 0.32 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-elpa (233 of 247) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-linearscaling (234 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/SWARM/regtest-glbopt-1 (235 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555827 OK ( 0.27 sec) H-0.inp -0.319258384771667 OK ( 0.09 sec) H2-0.inp -0.993280881213762 OK ( 0.21 sec) H2.inp -0.037305167769230 OK ( 0.14 sec) H2O-MNDO.inp -12.913048351744971 OK ( 0.74 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/SE/regtest-3-1 (229 of 247) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/TAMC/regtest (236 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.45 sec) CH3OH_periodic.inp 2.456029 OK ( 0.37 sec) graphite.inp -1.073313 OK ( 0.73 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.43 sec) graphite_REPEAT.inp 0.006058 OK ( 0.69 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-properties/resp (227 of 247) done in 6.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 1.87 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 1.21 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/FE/regtest-3 (231 of 247) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS (237 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/NEB/regtest-3 (238 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845323 OK ( 0.76 sec) opt-1.inp -.46916008E+03 OK ( 1.86 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-optbas (232 of 247) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 0.46 sec) w3-filter.inp -51.14051793380912 OK ( 0.81 sec) w3-filter-2.inp -78.30555080270764 OK ( 0.23 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-linearscaling (234 of 247) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QMMM/QS/regtest-lrigpw (240 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-lsroks (239 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 0.75 sec) ch4-gapw-issc-2.inp 0.1124132863258169E+01 OK ( 0.93 sec) no-gapw-issc-1.inp 0.2411285287410217E+03 OK ( 1.10 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 0.43 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 0.85 sec) he-polar-1.inp 0.136258E+02 OK ( 0.45 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-spin-spin-1 (226 of 247) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/FE/regtest-2 (241 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 4.58 sec) he2_bug_disp.inp 0.144732E+03 OK ( 0.99 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-nmr-2 (228 of 247) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-fftw (242 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.26 sec) LJ10_minhop_2.inp -0.28422124E-01 OK ( 0.25 sec) LJ10_mincrawl_1.inp -0.28422386E-01 OK ( 2.14 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/SWARM/regtest-glbopt-1 (235 of 247) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-quip (243 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664269 OK ( 0.59 sec) 2gly_IT-NEB-res.inp 0.38518828458707 OK ( 0.77 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/NEB/regtest-3 (238 of 247) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/ATOM/regtest-libxc (244 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-quip Quip_Cu_LJ.inp 1232949.871903293998912 OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/Fist/regtest-quip (243 of 247) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026096014 OK ( 1.30 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QMMM/QS/regtest-lrigpw (240 of 247) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-sto (245 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-ri-laplace-mp2-cubic (246 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-fftw H2-big-1.inp -28.149134409271152 OK ( 0.81 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-fftw (242 of 247) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-dm-ls-scf-4 (247 of 247) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/ATOM/regtest-libxc C_tpss_libxc.inp -37.642908568791 OK ( 0.31 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/ATOM/regtest-libxc (244 of 247) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-lsroks O2.inp -31.43642997434280 OK ( 2.06 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-lsroks (239 of 247) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/TAMC/regtest dimer.inp -31.336010789926178 OK ( 4.06 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/TAMC/regtest (236 of 247) done in 6.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 1.84 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/FE/regtest-2 (241 of 247) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS C.inp -5.33863059845551 OK ( 3.80 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS (237 of 247) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-sto H2O_t1.inp -75.65968909946335 OK ( 2.46 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-sto (245 of 247) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705902110 OK ( 0.56 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705902110 OK ( 0.48 sec) H2O-dft-ls-PROOT3.inp -17.031737715849744 OK ( 0.49 sec) H2O-dft-ls-PROOT4.inp -17.031737702667691 OK ( 0.47 sec) H2O-dft-ls-PROOT5.inp -17.031737600341973 OK ( 0.48 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706145986 OK ( 0.46 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706145989 OK ( 0.46 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706145989 OK ( 0.49 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706145918 OK ( 0.49 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706152427 OK ( 0.47 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-dm-ls-scf-4 (247 of 247) done in 9.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp -17.006591086720189 OK ( 5.08 sec) RI_laplace_cubic_MP2_CH3.inp -7.262098964944671 OK ( 5.80 sec) RI_laplace_cubic_MP2_CH3_svd.inp -7.262098964944686 OK ( 5.87 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/tests/QS/regtest-ri-laplace-mp2-cubic (246 of 247) done in 19.00 sec -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2019-09-19_19-27-34 regtesting location last dir: /workspace/cp2k/regtesting/local/psmp/LAST-local-psmp --------------------------------- Timings -------------------------------- Plot: name="timings", title="Timing Distribution", ylabel="time [s]" PlotPoint: name="100th_percentile", plot="timings", label="100th %ile", y=97.14, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=26.504, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=18.4852, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=11.084, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=7.124, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=3.76, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3257 Number of NEW tests 0 Total number of tests 3257 GREPME 0 0 3257 0 3257 X Summary: correct: 3257 / 3257; 31min Status: OK -------------------------------------------------------------------------- Regtest took 1845.00 seconds. -------------------------------------------------------------------------- Thu Sep 19 19:58:18 UTC 2019 *************************** testing ended ******************************** EndDate: 2019-09-19 19:58:18+00:00