StartDate: 2021-10-23 19:33:40+00:00 CpuId: 32x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm CommitSHA: 4b1dd747d81f80c4ed1a01d687da9f165216ec37 CommitTime: 2021-10-23 13:48:57 +0200 CommitAuthor: Matthias Krack CommitSubject: Restrict default distance check to small systems Trying to pull image cp2k-toolchain-fedora... success :-) Trying to pull image cp2k-fedora-psmp... success :-) #################### Running Image cp2k-fedora-psmp #################### ========== Fetching Git Commit ========== CommitSHA: 4b1dd747d81f80c4ed1a01d687da9f165216ec37 CommitTime: 2021-10-23 13:48:57 +0200 CommitAuthor: Matthias Krack CommitSubject: Restrict default distance check to small systems ========== Running Test ========== Compiling cp2k... done. Checking benchmarks... Found 58 input files and 0 errors. ========== Running Regtests ========== Discovering programs ... cd /workspace/cp2k/regtesting/local/psmp; /workspace/cp2k/tools/regtesting/do_regtest -quick -arch local -version psmp -cp2kdir ../../../ /workspace/cp2k/tools/regtesting/do_regtest: line 619: ps: command not found *************************** testing started ****************************** started on Sat Oct 23 19:40:53 UTC 2021 configuration: local-psmp regtesting location summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53 regtesting location last dir: /workspace/cp2k/regtesting/local/psmp/LAST-local-psmp ---------------------------- Settings ------------------------------------ maxtasks = 32 numprocs = 2 OMP_NUM_THREADS = 2 OMP_STACKSIZE = (default) KMP_STACKSIZE = (not set) cp2k_run_prefix = mpiexec --bind-to none -np 2 cp2k_run_postfix = cp2k_prefix = mpiexec --bind-to none -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 shard = 1 / 1 skiptest = noskiptest do_unit_test = yes farming = no maxbuildtasks = 32 mem_limit = unlimited --------------------------- GIT ------------------------------------------ CommitSHA: 4b1dd747d81f80c4ed1a01d687da9f165216ec37 Commmit SHA of submodule in exts/dbcsr: a221523a5b9a3942d39786e212fa2a74cffb5c7b Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 7895a7efb7d2f07dc284cece6cc9474297b8dc55 Commmit SHA of submodule in tools/prettify/fprettify: 2b2801bf91dd651c417c232bb891d407bf81085c CommitTime: 2021-10-23 13:48:57 +0200 CommitAuthor: Matthias Krack CommitAuthorEmail: matthias.krack@psi.ch CommitSubject: Restrict default distance check to small systems --------------------------- Resource limits ------------------------------ RESOURCE DESCRIPTION SOFT HARD UNITS AS address space limit unlimited unlimited bytes CORE max core file size 0 0 bytes CPU CPU time unlimited unlimited seconds DATA max data size unlimited unlimited bytes FSIZE max file size unlimited unlimited bytes LOCKS max number of file locks held unlimited unlimited locks MEMLOCK max locked-in-memory address space 16777216 16777216 bytes MSGQUEUE max bytes in POSIX mqueues 819200 819200 bytes NICE max nice prio allowed to raise 0 0 NOFILE max number of open files 1048576 1048576 files NPROC max number of processes unlimited unlimited processes RSS max resident set size unlimited unlimited bytes RTPRIO max real-time priority 0 0 RTTIME timeout for real-time tasks unlimited unlimited microsecs SIGPENDING max number of pending signals 115520 115520 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-11.2.0/bin/gcc CXX = /opt/cp2k-toolchain/install/gcc-11.2.0/bin/g++ AR = ar -r FC = mpif90 LD = mpif90 # DFLAGS = -D__LIBXSMM -D__parallel -D__FFTW3 -D__LIBINT -D__LIBXC -D__HAS_smm_dnn -D__SCALAPACK -D__COSMA -D__ELPA -D__LIBPEXSI -D__QUIP -D__GSL -D__PLUMED2 -D__HDF5 -D__LIBVDWXC -D__SPGLIB -D__LIBVORI -D__SPFFT -D__SPLA -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 -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only # FCDEBFLAGS = -fbacktrace -ffree-form -fimplicit-none -std=f2008 CFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I'/opt/cp2k-toolchain/install/mpich-3.3.2/include' -I'/opt/cp2k-toolchain/install/openblas-0.3.10/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-5.1.6/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.16.2/include' -I'/opt/cp2k-toolchain/install/COSMA-2.5.0/include' -I'/opt/cp2k-toolchain/install/elpa-2021.05.001/cpu/include/elpa_openmp-2021.05.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2021.05.001/cpu/include/elpa_openmp-2021.05.001/elpa' -I'/opt/cp2k-toolchain/install/scotch-6.0.0/include' -I'/opt/cp2k-toolchain/install/superlu_dist-6.1.0/include' -I'/opt/cp2k-toolchain/install/pexsi-1.2.0/include' -I'/opt/cp2k-toolchain/install/quip-b4336484fb65b0e73211a8f920ae4361c7c353fd/include' -I'/opt/cp2k-toolchain/install/gsl-2.6/include' -I/opt/cp2k-toolchain/install/hdf5-1.12.0/include -I/opt/cp2k-toolchain/install/libvdwxc-0.4.0/include -I/opt/cp2k-toolchain/install/spglib-1.16.0/include -I'/opt/cp2k-toolchain/install/SpFFT-1.0.3/include' -I'/opt/cp2k-toolchain/install/SpLA-1.4.0/include' -I/opt/cp2k-toolchain/install/sirius-7.2.7/include -std=c11 -Wall -Wextra -Werror -Wno-vla-parameter $(DFLAGS) FCFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I'/opt/cp2k-toolchain/install/mpich-3.3.2/include' -I'/opt/cp2k-toolchain/install/openblas-0.3.10/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-5.1.6/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.16.2/include' -I'/opt/cp2k-toolchain/install/COSMA-2.5.0/include' -I'/opt/cp2k-toolchain/install/elpa-2021.05.001/cpu/include/elpa_openmp-2021.05.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2021.05.001/cpu/include/elpa_openmp-2021.05.001/elpa' -I'/opt/cp2k-toolchain/install/scotch-6.0.0/include' -I'/opt/cp2k-toolchain/install/superlu_dist-6.1.0/include' -I'/opt/cp2k-toolchain/install/pexsi-1.2.0/include' -I'/opt/cp2k-toolchain/install/quip-b4336484fb65b0e73211a8f920ae4361c7c353fd/include' -I'/opt/cp2k-toolchain/install/gsl-2.6/include' -I/opt/cp2k-toolchain/install/hdf5-1.12.0/include -I/opt/cp2k-toolchain/install/libvdwxc-0.4.0/include -I/opt/cp2k-toolchain/install/spglib-1.16.0/include -I'/opt/cp2k-toolchain/install/SpFFT-1.0.3/include' -I'/opt/cp2k-toolchain/install/SpLA-1.4.0/include' -I/opt/cp2k-toolchain/install/sirius-7.2.7/include $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) CXXFLAGS = -O2 -fno-omit-frame-pointer -g -march=native -mtune=native # LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -L'/opt/cp2k-toolchain/install/mpich-3.3.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/mpich-3.3.2/lib' -L'/opt/cp2k-toolchain/install/openblas-0.3.10/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/openblas-0.3.10/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-5.1.6/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxc-5.1.6/lib' -L'/opt/cp2k-toolchain/install/libsmm/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libsmm/lib' -L'/opt/cp2k-toolchain/install/libxsmm-1.16.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.16.2/lib' -L'/opt/cp2k-toolchain/install/scalapack-2.1.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/scalapack-2.1.0/lib' -L'/opt/cp2k-toolchain/install/COSMA-2.5.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/COSMA-2.5.0/lib' -L'/opt/cp2k-toolchain/install/elpa-2021.05.001/cpu/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/elpa-2021.05.001/cpu/lib' -L'/opt/cp2k-toolchain/install/scotch-6.0.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/scotch-6.0.0/lib' -L'/opt/cp2k-toolchain/install/superlu_dist-6.1.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/superlu_dist-6.1.0/lib' -L'/opt/cp2k-toolchain/install/pexsi-1.2.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/pexsi-1.2.0/lib' -L'/opt/cp2k-toolchain/install/quip-b4336484fb65b0e73211a8f920ae4361c7c353fd/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/quip-b4336484fb65b0e73211a8f920ae4361c7c353fd/lib' -L'/opt/cp2k-toolchain/install/gsl-2.6/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/gsl-2.6/lib' -L'/opt/cp2k-toolchain/install/plumed-2.6.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/plumed-2.6.2/lib' -L'/opt/cp2k-toolchain/install/hdf5-1.12.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/hdf5-1.12.0/lib' -L'/opt/cp2k-toolchain/install/libvdwxc-0.4.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libvdwxc-0.4.0/lib' -L'/opt/cp2k-toolchain/install/spglib-1.16.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.16.0/lib' -L'/opt/cp2k-toolchain/install/libvori-210412/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libvori-210412/lib' -L'/opt/cp2k-toolchain/install/SpFFT-1.0.3/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/SpFFT-1.0.3/lib' -L'/opt/cp2k-toolchain/install/SpLA-1.4.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/SpLA-1.4.0/lib' -L'/opt/cp2k-toolchain/install/sirius-7.2.7/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/sirius-7.2.7/lib' LIBS = -lsirius -lspla -lspfft -lsymspg -lvdwxc -lhdf5 -lhdf5_hl -lz -lplumed -ldl -lstdc++ -lz -ldl -lgsl -lgslcblas -lquip_core -latoms -lFoX_sax -lFoX_common -lFoX_utils -lFoX_fsys -lpexsi -lsuperlu_dist -lptscotchparmetis -lptscotch -lptscotcherr -lscotchmetis -lscotch -lscotcherr -lelpa_openmp -lcosma_prefixed_pxgemm -lcosma -lcosta -lscalapack -lxsmmf -lxsmm -ldl -lpthread -lsmm_dnn -lxcf03 -lxc -lint2 -lfftw3_mpi -lfftw3 -lfftw3_omp -lmpifort -lmpicxx -lmpi -lopenblas -lvori -lstdc++ -lstdc++ # FYPPFLAGS = -n --line-marker-format=gfortran5 -------------------------- Build-Tools ----------------------------------- =========== FC (psmp) =========== mpif90 --version GNU Fortran (GCC) 11.2.0 Copyright (C) 2021 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-11.2.0/bin/gcc --version gcc (GCC) 11.2.0 Copyright (C) 2021 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 version 2.35-18.fc33 Copyright (C) 2020 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 4.3 Built for x86_64-redhat-linux-gnu Copyright (C) 1988-2020 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 python3 --version Python 3.9.7 ----------------------- External Modules --------------------------------- DBCSR Version: 2.2.0-rc0 (2021-09-27) ---------------------------- 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-2021-10-23_19-40-53/make.out) make -j 32 ARCH=local VERSION=psmp went fine (0 warnings) ------------------------ regtesting cp2k --------------------------------- ------------------------- dynamic libraries linked ----------------------- ldd /workspace/cp2k/regtesting/local/psmp/../../..//exe/local/cp2k.psmp : linux-vdso.so.1 (0x00007ffed5bc7000) libz.so.1 => /lib64/libz.so.1 (0x00007f6cf9bde000) libdl.so.2 => /lib64/libdl.so.2 (0x00007f6cf9bd7000) libstdc++.so.6 => /opt/cp2k-toolchain/install/gcc-11.2.0/lib64/libstdc++.so.6 (0x00007f6cf99bf000) libpthread.so.0 => /lib64/libpthread.so.0 (0x00007f6cf999d000) libopenblas.so.0 => /opt/cp2k-toolchain/install/openblas-0.3.10/lib/libopenblas.so.0 (0x00007f6cf8e08000) libgfortran.so.5 => /opt/cp2k-toolchain/install/gcc-11.2.0/lib64/libgfortran.so.5 (0x00007f6cf8b58000) libm.so.6 => /lib64/libm.so.6 (0x00007f6cf8a10000) libmvec.so.1 => /lib64/libmvec.so.1 (0x00007f6cf89e4000) librt.so.1 => /lib64/librt.so.1 (0x00007f6cf89d9000) libgomp.so.1 => /opt/cp2k-toolchain/install/gcc-11.2.0/lib64/libgomp.so.1 (0x00007f6cf8994000) libgcc_s.so.1 => /opt/cp2k-toolchain/install/gcc-11.2.0/lib64/libgcc_s.so.1 (0x00007f6cf8979000) libquadmath.so.0 => /opt/cp2k-toolchain/install/gcc-11.2.0/lib64/libquadmath.so.0 (0x00007f6cf8930000) libc.so.6 => /lib64/libc.so.6 (0x00007f6cf8763000) /lib64/ld-linux-x86-64.so.2 (0x00007f6cf9bff000) -------------------------------------------------------------------------- Copying tests into working directory ... Inside Docker, using normal copy ... done! CP2K supports: cp2kflags: omp libint fftw3 libxc pexsi elpa parallel mpi3 scalapack cosma quip smm_dnn smm xsmm plumed2 spglib sirius libvori libbqb Skipping QS/regtest-rma : missing required feature : mpiranks==4 Skipping QS/regtest-rma-3D : missing required feature : mpiranks==8 Skipping TMC/regtest_ana_on_the_fly : missing required feature : mpiranks>2 Starting unit test in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/test/UNIT/parallel_rng_types_unittest (1 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/UNIT/parallel_rng_types_unittest (1 of 303) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/test/UNIT/memory_utilities_unittest (2 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/UNIT/memory_utilities_unittest memory_utilities_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/UNIT/memory_utilities_unittest (2 of 303) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/test/UNIT/libcp2k_unittest (3 of 303) Starting unit test in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/test/UNIT/grid_unittest (4 of 303) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-mp2-admm-stress-numer (5 of 303) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-mp2-admm-grad-numer (6 of 303) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-double-hybrid-stress-numer (7 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/UNIT/libcp2k_unittest (3 of 303) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-double-hybrid-grad-numer (8 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/UNIT/grid_unittest grid_unittest - OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/UNIT/grid_unittest (4 of 303) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-mp2-admm-stress (9 of 303) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-mp2-lr-grad (10 of 303) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-mp2-lr-stress (11 of 303) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ri-mp2-opt (12 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-double-hybrid-stress-numer H2O_pbe_mp2_an.inp -5.94224778229E-01 OK ( 1.48 sec) CH3_pbe_mp2_an.inp -2.46395259413E+00 OK ( 3.10 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-double-hybrid-stress-numer (7 of 303) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-mp2-block (13 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-double-hybrid-grad-numer H2O_pbe_mp2.inp -17.498782649633032 OK ( 5.30 sec) CH_pbe_mp2.inp -7.566477296700397 OK ( 6.42 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-double-hybrid-grad-numer (8 of 303) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-mp2-admm-grad (14 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-mp2-admm-stress-numer H2O_grad_admm_numerical.inp 1.20969011456E+01 OK ( 7.48 sec) CH_grad_admm_numerical.inp -1.25961376844E+01 OK ( 5.78 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-mp2-admm-stress-numer (5 of 303) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-double-hybrid-stress (15 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-mp2-admm-grad-numer CH_grad_admm_default.inp -5.868029710934250 OK ( 8.88 sec) H2O_grad_admm_default.inp -17.004795349359661 OK ( 8.49 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-mp2-admm-grad-numer (6 of 303) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-double-hybrid-grad (16 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-double-hybrid-stress H2O_pbe_mp2_an.inp -5.90054275824E-01 OK ( 1.45 sec) CH3_pbe_mp2_an.inp -2.46395259412E+00 OK ( 2.94 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-double-hybrid-stress (15 of 303) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/LIBTEST/libvori (17 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ri-mp2-opt opt_basis_O_ext_init.inp -0.09704622648047 OK ( 5.61 sec) opt_basis_O_auto_gen.inp -0.09700205240056 OK ( 6.88 sec) opt_basis_O_num_func.inp -0.09706603446331 OK ( 5.16 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ri-mp2-opt (12 of 303) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/LIBTEST/libbqb (18 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-mp2-lr-stress H2O_mp2_lr.inp -9.32626719992E+00 OK ( 5.53 sec) CH_mp2_lr.inp -5.76814363904E+00 OK ( 7.49 sec) H2O_mp2_lr_Coulomb_metric.inp -9.32473574708E+00 OK ( 5.86 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-mp2-lr-stress (11 of 303) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/TMC/regtest (19 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-mp2-admm-stress H2O_stress_admm_none.inp -8.79387446639E+00 OK ( 5.12 sec) CH_stress_admm_none.inp -3.60942612708E+00 OK ( 5.83 sec) H2O_stress_admm.inp -9.35749576246E+00 OK ( 6.16 sec) CH_stress_admm.inp -3.52129421440E+00 OK ( 6.69 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-mp2-admm-stress (9 of 303) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/TMC/regtest_ana_post_proc (20 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-double-hybrid-grad H2O_pbe_mp2.inp -17.498782649624168 OK ( 5.05 sec) CH_pbe_mp2.inp -7.494305861278313 OK ( 7.96 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-double-hybrid-grad (16 of 303) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-grid (21 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/TMC/regtest_ana_post_proc TMC_ana_create_traj_without_ana.inp - OK ( 0.38 sec) TMC_ana_density.inp 0.13965929400215982 OK ( 0.06 sec) TMC_ana_G_R.inp 5.1211942058198472E-003 OK ( 0.09 sec) TMC_ana_dip_cl.inp - OK ( 0.07 sec) TMC_ana_deviation.inp 0.76812571375286065 OK ( 0.08 sec) TMC_ana_all.inp 0.76812571375286065 OK ( 0.14 sec) TMC_ana_extend_trajectory.inp - OK ( 0.46 sec) TMC_ana_restart.inp 0.75766069922260437 OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/TMC/regtest_ana_post_proc (20 of 303) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-corr_dipm (22 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-mp2-lr-grad H2O_mp2_lr.inp -16.928059822018536 OK ( 7.59 sec) H2O_mp2_lr_mme.inp -16.852687816183188 OK ( 9.01 sec) CH_mp2_lr.inp -7.102688326176284 OK ( 9.50 sec) H2O_mp2_lr_Coulomb_metric.inp - OK ( 7.86 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-mp2-lr-grad (10 of 303) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-admm-gapw (23 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/TMC/regtest TMC_walltime.inp 0.71136711932820296 OK ( 2.03 sec) TMC_1pot_H2ONH4.inp 0.20328768924022111 OK ( 0.10 sec) TMC_prot_reorder.inp 4.7761910846989570 OK ( 1.04 sec) TMC_atom_swap_test.inp 0.84895905876093924 OK ( 0.25 sec) TMC_PT.inp 0.55029051152245523 OK ( 0.10 sec) TMC_NPT.inp 4.4183527090890502 OK ( 0.30 sec) TMC_NPT_2pot.inp 4.7682876287348135 OK ( 1.16 sec) TMC_NPT_2pot_2.inp 4.7658426157334564 OK ( 0.76 sec) TMC_NPT_2pot_PT.inp 4.7855708318741730 OK ( 0.66 sec) TMC_sub_box.inp - OK ( 0.95 sec) TMC_test_restart_0.inp 0.56475525941138960 OK ( 0.08 sec) TMC_test_restart_1.inp 0.55218050338752289 OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/TMC/regtest (19 of 303) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-rs-dhft (24 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/LIBTEST/libvori test_01.inp - OK ( 7.39 sec) test_02.inp - OK ( 10.84 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/LIBTEST/libvori (17 of 303) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-sos-mp2-lr (25 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-mp2-block H2O_block_mp2.inp -17.182557706171487 OK ( 7.76 sec) CH3_block_mp2.inp -7.284101370683141 OK ( 3.30 sec) H2O_block_lr.inp -16.850610875142625 OK ( 3.94 sec) H2O_block_rpa.inp -17.145691221376175 OK ( 4.68 sec) H2O_block_mp2_grad.inp -16.990049578594821 OK ( 10.66 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-mp2-block (13 of 303) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-rpa-lr (26 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 2.71 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 8.56 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-corr_dipm (22 of 303) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-mp2-lr (27 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -7.724767496356150 OK ( 4.54 sec) H2O-rsLDAlrMP2.inp -16.899255585036158 OK ( 4.23 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-rs-dhft (24 of 303) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-xastdp (28 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-mp2-admm-grad H2O_grad_admm_none.inp -16.859418757137295 OK ( 6.88 sec) CH_grad_admm_none.inp -5.846828570776324 OK ( 9.80 sec) H2O_grad_admm.inp -16.879784807833015 OK ( 7.08 sec) CH_grad_admm.inp -5.847426909130343 OK ( 7.86 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-mp2-admm-grad (14 of 303) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-gw2x (29 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/LIBTEST/libbqb test_01.inp - OK ( 26.89 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/LIBTEST/libbqb (18 of 303) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-negf (30 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.861102333437660 OK ( 6.25 sec) H2O-sos-mp2-lr.inp -16.861067001370206 OK ( 5.25 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-sos-mp2-lr (25 of 303) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-negf-fft (31 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-grid simple_non-ortho_grid_auto.inp -18.04976254477364 OK ( 0.28 sec) simple_non-ortho_grid_validate.inp -18.04976254477362 OK ( 0.38 sec) simple_non-ortho_grid_ref.inp -18.04976254477367 OK ( 0.25 sec) simple_non-ortho_grid_dgemm.inp -18.05635361765879 OK ( 0.28 sec) simple_ortho_grid_auto.inp -21.04944231395059 OK ( 0.52 sec) simple_ortho_grid_validate.inp -21.04944231395059 OK ( 0.61 sec) simple_ortho_grid_ref.inp -21.04944231395059 OK ( 0.52 sec) simple_ortho_grid_dgemm.inp -21.04944231897074 OK ( 0.55 sec) H2O-1_non-ortho_grid_auto.inp -17.17857472390999 OK ( 3.69 sec) H2O-1_non-ortho_grid_dgemm.inp -17.17857472591239 OK ( 4.14 sec) H2O-1_ortho_grid_auto.inp -17.17857476450145 OK ( 3.18 sec) H2O-1_ortho_grid_dgemm.inp -17.17857476455105 OK ( 3.32 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-grid (21 of 303) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ri-rpa-axk (32 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-negf li_chain.inp - OK ( 21.89 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-negf (30 of 303) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ri-rpa-rse (33 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.847828958559923 OK ( 5.41 sec) H2O-ri-rpa-lr-mme.inp -16.851159582018891 OK ( 3.63 sec) H2O-rpa-axk-lr.inp -16.840956529389732 OK ( 10.11 sec) H2O-rpa-cubic-lr.inp -16.867724881735256 OK ( 5.03 sec) H2O-rpa-cubic-lr-mme.inp -16.857667483475641 OK ( 2.85 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-rpa-lr (26 of 303) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-cdft-hirshfeld-2 (34 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373265942 OK ( 4.91 sec) H2O-mp2-gpw-lr.inp -16.964068900721969 OK ( 3.14 sec) H2O-ri-mp2-lr.inp -16.861821881785957 OK ( 4.36 sec) H2O-ri-mp2-lr-mme.inp -16.856287095033302 OK ( 11.76 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-mp2-lr (27 of 303) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-cdft-hirshfeld (35 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757753356 OK ( 6.22 sec) Cubic_RPA_RSE_H2.inp -1.174785704101151 OK ( 2.04 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ri-rpa-rse (33 of 303) done in 11.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 26.81 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-negf-fft (31 of 303) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/SIRIUS/regtest-1 (36 of 303) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-embed (37 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-cdft-hirshfeld-2 HeH-noconstraint.inp -3.01067446615065 OK ( 1.40 sec) HeH-cdft-state-1.inp 0.161058337229 OK ( 0.70 sec) HeH-cdft-state-2.inp 1.849710970061 OK ( 1.65 sec) HeH-mixed-cdft-1.inp 204.357138289238 OK ( 0.56 sec) HeH-mixed-cdft-2.inp 154.149819064065 OK ( 0.60 sec) HeH-mixed-cdft-3.inp -2.80477609770118 OK ( 0.47 sec) HeH-mixed-cdft-8.inp 204.357138289238 OK ( 0.43 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-cdft-hirshfeld-2 (34 of 303) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-pod (38 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615065 OK ( 1.41 sec) He+-noconstraint.inp -2.05007934458372 OK ( 0.42 sec) H-noconstraint.inp -0.45734465780296 OK ( 0.48 sec) HeH-cdft-1.inp 1.135281643193 OK ( 0.31 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.33 sec) HeH-cdft-3.inp 1.197176182559 OK ( 0.39 sec) HeH-cdft-4.inp 1.567706385507 OK ( 0.40 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-cdft-hirshfeld (35 of 303) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-debug-1 (39 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507405787066 OK ( 15.02 sec) RPA_AXK_H2O_svd.inp -17.230492622023842 OK ( 15.23 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ri-rpa-axk (32 of 303) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-debug-2 (40 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-gw2x H2O-B3LYP-pseudo_cano.inp 538.170258 OK ( 5.67 sec) H2O-B3LYP-GW2Xs.inp 537.831758 OK ( 6.00 sec) HCN-PBE0-SCS_GW2X.inp 404.819361 OK ( 5.06 sec) O2-HF-uks.inp 524.866496 OK ( 2.78 sec) CH3F-PBEh-admm-pseudo.inp 679.556996 OK ( 17.26 sec) Ne-pbc-shortrange.inp 904.378971 OK ( 2.64 sec) Ne-pbc-truncated.inp 919.922795 OK ( 3.55 sec) SiH4-HF-xps_only.inp 106.675736 OK ( 7.34 sec) SiH4-BHandHLYP-xps_only.inp 106.089668 OK ( 9.17 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-gw2x (29 of 303) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-debug-3 (41 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.34857884918439 OK ( 4.85 sec) CH3-BP-MO_NO_DIAG.inp -7.34857884918438 OK ( 4.91 sec) CH3-BP-CAUCHY.inp -7.34857884918437 OK ( 5.29 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244367959364 OK ( 3.68 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.50560527586196 OK ( 7.18 sec) H2O-ADMMP-OPTX.inp -16.84585714177487 OK ( 2.83 sec) O2-triplet-ADMMS.inp -31.32005439230855 OK ( 16.02 sec) MD-1.inp -8.05212222523920 OK ( 12.33 sec) H2-geo-ALL.inp -1.15560300364880 OK ( 9.60 sec) MD-2-ALL.inp -8.05318571883493 OK ( 11.10 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-admm-gapw (23 of 303) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-debug-4 (42 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.875010 OK ( 1.25 sec) Ne-LDA-e_range.inp 829.640328 OK ( 1.15 sec) H2O-B3LYP-full.inp 519.822873 OK ( 5.82 sec) H2O-B3LYP-full-restart.inp - OK ( 1.37 sec) CO-PBE0.inp 519.471902 OK ( 4.07 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 6.66 sec) H2O-32-ot_solver.inp 500.422869 OK ( 11.13 sec) Ne-pbc-truncated.inp 890.773794 OK ( 3.29 sec) Ne-pbc-truncated-tc_metric.inp 890.780820 OK ( 3.76 sec) Ne-pbc-shortrange.inp 890.608044 OK ( 2.52 sec) Ne-pbc-shortrange-sr_metric.inp 890.609224 OK ( 2.76 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.615305 OK ( 2.64 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 12.83 sec) CH3-PBE-uks.inp 265.243341 OK ( 10.69 sec) Ar-HF-2p-SOC-rcs.inp 261.349222 OK ( 2.56 sec) Ar-HF-2p-SOC-os.inp 261.347679 OK ( 2.78 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-xastdp (28 of 303) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-debug-5 (43 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636671E+00 OK ( 7.76 sec) h2o_polar.inp 0.166347691437E+02 OK ( 7.11 sec) h2o_pdip.inp 0.961018561811E+00 OK ( 5.78 sec) h2o_periodic.inp 0.139741440658E+02 OK ( 7.23 sec) h2o_gga.inp 0.165142471492E+02 OK ( 13.07 sec) h2o_gapw.inp 0.170647717900E+02 OK ( 7.40 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-debug-1 (39 of 303) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-stda-force (44 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-debug-2 h2o_lri.inp 0.222165602205E+02 OK ( 9.92 sec) h2o_pade_fd.inp 0.168333363169E+02 OK ( 11.35 sec) h2o_hfx.inp 0.155040875038E+02 OK ( 13.98 sec) h2o_hfx_admm.inp 0.153251090463E+02 OK ( 8.92 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-debug-2 (40 of 303) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-stda-force-2 (45 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-pod helium-pbe-3A.inp -5.07324596212970 OK ( 7.69 sec) helium-pbe-4A.inp -5.08059541377062 OK ( 7.89 sec) helium-pbe-5A.inp -5.08297666386344 OK ( 5.20 sec) ethylene-pbe-4A.inp -26.56120428945604 OK ( 9.70 sec) furane-pbe-4A.inp -80.83277823390645 OK ( 25.71 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-pod (38 of 303) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-stda-force-3 (46 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-debug-3 h2o_pbe0.inp 0.411901963703 OK ( 5.81 sec) h2o_pbe0_admm.inp 0.426369189905 OK ( 5.12 sec) h2o_HSE06.inp 0.436263865397 OK ( 7.78 sec) h2o_HSE06_admm.inp 0.381688458906 OK ( 10.04 sec) h2o_pbe0TC.inp 0.430192261316 OK ( 7.58 sec) h2o_pbe0TC_admm.inp 0.426587862693 OK ( 11.50 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-debug-3 (41 of 303) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-stda-force-4 (47 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-stda-force-2 h2o_f09.inp -17.04837819340281 OK ( 4.89 sec) h2o_f10.inp -16.66860074430123 OK ( 5.94 sec) h2o_f10b.inp -17.00363264930923 OK ( 5.50 sec) h2o_f10c.inp -17.11290579606165 OK ( 7.44 sec) h2o_f11.inp -17.23630837940674 OK ( 12.02 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-stda-force-2 (45 of 303) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-tddfpt-force (48 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-stda-force-4 h2o_v01.inp 402.001444 OK ( 12.93 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-stda-force-4 (47 of 303) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-tddfpt-force-2 (49 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-debug-4 h2o_dip01.inp -0.150643971028E+00 OK ( 4.59 sec) h2o_dip02.inp 0.149038318610E+00 OK ( 2.87 sec) h2o_dip03.inp 0.149038320325E+00 OK ( 2.13 sec) h2o_dip04.inp 0.127891724085E+00 OK ( 2.74 sec) h2o_dip05.inp 0.804631408380E-01 OK ( 4.28 sec) h2o_dip06a.inp 0.940675478698E-01 OK ( 5.22 sec) h2o_dip06.inp 0.113262966613E+00 OK ( 6.36 sec) h2o_dip07.inp 0.171286322341E+00 OK ( 3.08 sec) h2o_dip08.inp 0.150416154991E+00 OK ( 2.64 sec) h2o_dip09.inp 0.101081266711E+00 OK ( 4.35 sec) h2o_dip10.inp 0.150644266924E+00 OK ( 3.67 sec) h2o_dip11.inp 0.804659694314E-01 OK ( 6.82 sec) h2o_dip11b.inp 0.104678363910E+00 OK ( 5.16 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-debug-4 (42 of 303) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-tddfpt-force-3 (50 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/SIRIUS/regtest-1 Au.inp -147.227895581092923 OK ( 18.89 sec) Fe.inp -253.668686154639005 OK ( 12.30 sec) Fe_dos.inp -253.668686154639005 OK ( 12.54 sec) He-full-potential.inp -2.835108245152260 OK ( 26.83 sec) SrVO.inp -156.387115103155026 OK ( 30.04 sec) LiF.inp -36.658505922888750 OK ( 3.95 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/SIRIUS/regtest-1 (36 of 303) done in 110.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-cdft-diag (51 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-stda-force h2o_f01.inp -17.04837834996804 OK ( 4.93 sec) h2o_f02.inp -17.10271326121477 OK ( 4.48 sec) h2o_f03.inp -17.00411157941167 OK ( 4.91 sec) h2o_f04.inp -17.04707451944195 OK ( 4.05 sec) h2o_f05.inp -17.24250915796105 OK ( 5.07 sec) h2o_f06.inp -17.24250915829654 OK ( 4.44 sec) h2o_f07.inp -17.23463662845553 OK ( 6.71 sec) h2o_f08a.inp -17.23033252463900 OK ( 7.28 sec) h2o_f08b.inp -17.23207360292983 OK ( 9.09 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-stda-force (44 of 303) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/xTB/regtest-1 (52 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-stda-force-3 h2o_f18.inp -16.66860019590985 OK ( 8.94 sec) h2o_f19.inp -16.67209150973561 OK ( 8.11 sec) h2o_f20.inp -16.67215317932501 OK ( 8.35 sec) h2o_f21.inp -17.01262005246205 OK ( 4.03 sec) h2o_f22.inp -17.13162782010463 OK ( 6.63 sec) h2o_f23.inp -17.19069234992668 OK ( 5.85 sec) h2o_f24.inp -17.19751728760886 OK ( 9.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-stda-force-3 (46 of 303) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/xTB/regtest-2 (53 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636385558715 OK ( 9.50 sec) H2O_H2_pbe_mp2.inp -18.317851247003382 OK ( 13.45 sec) H2O_H2_pbe_rpa_restart.inp -18.361085682814608 OK ( 6.60 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805934008 OK ( 35.71 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711928 OK ( 6.73 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558187 OK ( 6.34 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244876 OK ( 11.65 sec) H2O_H2_pbe_grid.inp -18.324624975505916 OK ( 9.36 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387294 OK ( 5.75 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378218 OK ( 4.95 sec) H_H_given_embed.inp -0.490806789474797 OK ( 1.95 sec) H2O_H2_pbe_baerends_uks.inp -18.324676016766325 OK ( 15.13 sec) H2O_H2_pbe_FAB.inp -18.382658543408951 OK ( 11.76 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-embed (37 of 303) done in 150.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/xTB/regtest-3 (54 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-debug-5 h2o_dip12.inp 0.197550892244E+00 OK ( 2.51 sec) h2o_dip13.inp 0.149038318610E+00 OK ( 2.93 sec) h2o_dip13b.inp 0.151671831681E+00 OK ( 3.77 sec) h2o_dip13c.inp 0.168627194777E+00 OK ( 3.80 sec) h2o_dip14.inp 0.815745823104E+00 OK ( 6.70 sec) h2o_dip15.inp 0.176997002076E+00 OK ( 4.64 sec) h2o_dip15b.inp 0.153260708449E+00 OK ( 4.65 sec) h2o_dip16.inp 0.157128093468E+00 OK ( 2.76 sec) h2o_dip16b.inp 0.131279651119E+00 OK ( 5.01 sec) h2o_dip17.inp 0.105779050431E+00 OK ( 4.50 sec) h2o_dip18.inp 0.164232839007E+00 OK ( 2.69 sec) h2o_dip19.inp 0.132011222549E+00 OK ( 5.94 sec) h2o_dip20.inp 0.260620397227E+00 OK ( 2.93 sec) h2o_dip21.inp 0.176823912040E+00 OK ( 2.43 sec) h2o_dip22.inp 0.135209164224E+00 OK ( 4.19 sec) h2o_dip23.inp 0.292668779129E+00 OK ( 3.40 sec) h2o_dip24.inp 0.143427794509E+00 OK ( 4.71 sec) h2o_dip25.inp 0.149038318610E+00 OK ( 2.55 sec) h2o_dip35.inp 0.159623722231E+00 OK ( 3.92 sec) h2o_dip36.inp 0.159624169779E+00 OK ( 6.76 sec) h2o_dip37.inp 0.145842142594E+00 OK ( 6.25 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-debug-5 (43 of 303) done in 103.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/xTB/regtest-4 (55 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010501961 OK ( 1.18 sec) H2O-field-gopt-lsd.inp -5.76960970095176 OK ( 2.34 sec) H2O-field.inp - OK ( 8.65 sec) H2O-field-lsd.inp -5.76948986131183 OK ( 0.53 sec) HF-field.inp -5.62817044142138 OK ( 1.15 sec) HF-field-gopt.inp -5.66007154566503 OK ( 1.02 sec) HF-field-debug.inp - OK ( 6.86 sec) HF-dfilter-debug.inp - OK ( 3.84 sec) HF-dfield-gopt.inp -5.66113975866154 OK ( 1.25 sec) HF-dfield.inp -5.66099020966660 OK ( 0.54 sec) HF-dfield-debug.inp - OK ( 3.47 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.15 sec) HF-loc-field-gopt.inp -5.66976248341569 OK ( 1.36 sec) HF-loc-field-debug.inp - OK ( 1.49 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/xTB/regtest-2 (53 of 303) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/xTB/regtest-5 (56 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 1.19 sec) ch2o_geo.inp -7.84652942485171 OK ( 0.40 sec) ch2o_lsd.inp -7.19650182424155 OK ( 2.23 sec) ch2o_smear.inp -7.19650182424155 OK ( 2.10 sec) tmol.inp -41.90853885813243 OK ( 0.58 sec) h2.inp -1.03458111733093 OK ( 0.42 sec) h2_kab.inp -0.99816595710837 OK ( 0.44 sec) h2o-md.inp -185.14802701162782 OK ( 6.74 sec) h2o_str.inp -5.76547341028038 OK ( 2.46 sec) h2o-atprop.inp -185.16704903779498 OK ( 9.04 sec) h2o-atprop0.inp -187.45499307089003 OK ( 1.50 sec) si_geo.inp -14.55678348978411 OK ( 1.75 sec) si_kp.inp -14.75431716922753 OK ( 17.59 sec) h2o_dimer.inp -11.54506384130837 OK ( 1.28 sec) ghost.inp -1.03458109975585 OK ( 0.22 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/xTB/regtest-1 (52 of 303) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/xTB/regtest-debug (57 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327501134 OK ( 1.39 sec) H2O-32-xtb-ls-2.inp -46.150675466617486 OK ( 0.49 sec) H2O-32-xtb-ls-3.inp -92.315985244652168 OK ( 0.57 sec) H2O-32-xtb-ls-4.inp -92.315984055047451 OK ( 0.65 sec) H2O-32-xtb-ls-5.inp -92.315984900840050 OK ( 0.59 sec) H2O-32-xtb-ls-6.inp -92.315984055047451 OK ( 0.61 sec) H2O-32-xtb-ls-7.inp -92.315984880279345 OK ( 0.62 sec) H2O-32-xtb-ls-8.inp -92.315984903564384 OK ( 0.46 sec) H2O-xtb-tc2-1.inp -92.315984177511083 OK ( 0.49 sec) H2O-xtb-tc2-2.inp -92.315984177511325 OK ( 0.62 sec) H2O-32-xtb-trs4.inp -46.150675498649136 OK ( 0.38 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498649136 OK ( 0.43 sec) h2o_vib.inp 1465.664690 OK ( 2.01 sec) tmol.inp -41.908538858132431 OK ( 0.57 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/xTB/regtest-4 (55 of 303) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/xTB/regtest-stda (58 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846813 OK ( 1.43 sec) He2-cdft-diag-1.inp -4.526329437291811 OK ( 1.57 sec) He2-cdft-diag-2.inp -4.526329530761157 OK ( 1.70 sec) He2-mixed-cdft-diag-1.inp 444.493157682009 OK ( 0.95 sec) He2-mixed-cdft-diag-2.inp 0.120864933552 OK ( 0.94 sec) He2-mixed-cdft-diag-3.inp 444.493471275986 OK ( 0.80 sec) He2-mixed-cdft-diag-5.inp 444.493471275986 OK ( 0.93 sec) He2-mixed-cdft-diag-6.inp 34.273313989934 OK ( 0.98 sec) He2-mixed-cdft-diag-7.inp 535.869873289154 OK ( 0.96 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112215633 OK ( 1.53 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417365835 OK ( 1.42 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790157521 OK ( 0.97 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520032 OK ( 9.43 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492504 OK ( 7.96 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075430111 OK ( 11.14 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550177399 OK ( 9.83 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401428 OK ( 5.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-cdft-diag (51 of 303) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/xTB/regtest-stda-force (59 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/xTB/regtest-stda water_xTB.inp 0.185374E+00 OK ( 6.17 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/xTB/regtest-stda (58 of 303) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-almo-strong (60 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/xTB/regtest-3 NdF3.inp -16.30904020314353 OK ( 0.22 sec) h2o_rtp.inp -5.76549019124211 OK ( 3.92 sec) h2o_emd.inp -5.76683221354590 OK ( 3.07 sec) si8_wan.inp -14.36403406802525 OK ( 1.25 sec) si_kp.inp -14.75266668155258 OK ( 2.42 sec) tmol.inp -41.90853885813243 OK ( 0.79 sec) ch2o.inp -7.84456570305607 OK ( 0.30 sec) ch2o_print.inp -7.84456570305607 OK ( 0.39 sec) ch2o_cube.inp -7.84456570305608 OK ( 0.54 sec) ch2o_dens.inp -7.84456570305608 OK ( 1.16 sec) ch2o_loc.inp -13.55045387785833 OK ( 1.26 sec) ch2o_mos.inp -7.84456570305608 OK ( 0.65 sec) si_print.inp -14.75266668154357 OK ( 2.50 sec) si_band.inp -14.75266668154357 OK ( 2.11 sec) H2O-geo-pdos.inp -5.76984102056604 OK ( 0.28 sec) graphite-stm.inp -7.91352193418830 OK ( 2.10 sec) si_dos.inp -14.75266668154357 OK ( 1.68 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/xTB/regtest-3 (54 of 303) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-elpa-2 (61 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-tddfpt-force h2o_f01.inp -16.97072210462685 OK ( 7.21 sec) h2o_f02.inp -17.00582465518198 OK ( 6.51 sec) h2o_f03.inp -17.00548875414958 OK ( 6.39 sec) h2o_f04.inp -17.10679698003925 OK ( 4.87 sec) h2o_f05.inp -17.09136193487506 OK ( 6.34 sec) h2o_f06.inp -16.55487974588564 OK ( 9.38 sec) h2o_f07.inp -17.00806155852057 OK ( 9.37 sec) h2o_f08.inp -17.12526295780079 OK ( 6.02 sec) h2o_f09.inp -17.21975280561443 OK ( 7.13 sec) h2o_f10.inp -17.02954820220556 OK ( 8.11 sec) h2o_f10b.inp -17.08503047402412 OK ( 9.56 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-tddfpt-force (48 of 303) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-cdft-5 (62 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-elpa-2 H2O-elpa-redistribute.inp -16.973327966484163 OK ( 0.31 sec) H2O-elpa-redistribute-forced.inp -16.973327966484167 OK ( 0.35 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-elpa-2 (61 of 303) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Pimd/regtest-1 (63 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/xTB/regtest-debug ch2o_t01.inp 0.108915750509E+01 OK ( 0.46 sec) ch2o_t02.inp 0.108915750509E+01 OK ( 0.39 sec) ch2o_t03.inp 0.114591982142E+01 OK ( 1.14 sec) ch2o_t04.inp 0.109829662200E+01 OK ( 3.11 sec) ch2o_t05.inp 0.226843652140E+02 OK ( 0.51 sec) ch2o_t06.inp 0.230117849452E+02 OK ( 1.07 sec) ch2o_t07.inp 0.914433972994E+00 OK ( 1.05 sec) ch2o_t08.inp 0.924084786637E+00 OK ( 4.33 sec) ch3br_nonbond_2.inp -11.78062819229341 OK ( 1.32 sec) ch3br_nonbond.inp -11.78062802267187 OK ( 0.16 sec) ch3br_atprop_nonbond.inp -11.78112949522889 OK ( 3.85 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/xTB/regtest-debug (57 of 303) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Pimd/regtest-2 (64 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-tddfpt-force-2 h2o_f11.inp -17.08499353851886 OK ( 9.54 sec) h2o_f12.inp -17.23314437861899 OK ( 7.50 sec) h2o_f13.inp -17.21220472981884 OK ( 10.57 sec) h2o_f14.inp -17.07269323313875 OK ( 15.14 sec) h2o_f15.inp -17.18915023364720 OK ( 6.31 sec) h2o_f16.inp -17.18920547152464 OK ( 6.97 sec) h2o_f17.inp -17.20476266421099 OK ( 6.10 sec) h2o_f18.inp -16.70951381991759 OK ( 9.38 sec) h2o_f19.inp -17.21018149302543 OK ( 11.93 sec) h2o_f20.inp -17.18911873596079 OK ( 7.16 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-tddfpt-force-2 (49 of 303) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-pao-2 (65 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-almo-strong atomic-water.inp -33.939454720716967 OK ( 6.98 sec) bn.inp -50.599959228811933 OK ( 5.82 sec) BNH2-sheet.inp -13.641848377424123 OK ( 4.91 sec) FH-chain.strong.inp -98.638850796748159 OK ( 1.80 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-almo-strong (60 of 303) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-tddfpt-2 (66 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102490 OK ( 0.65 sec) He2H-cdft-state-1a.inp 1.594524947126 OK ( 1.21 sec) He2H-cdft-state-1b.inp 0.515235783271 OK ( 2.45 sec) He2H-cdft-state-2a.inp 1.994632273697 OK ( 2.38 sec) He2H-cdft-state-2b.inp 1.852668458844 OK ( 1.17 sec) He2H-mixed-cdft-1.inp -6.84813719574625 OK ( 0.98 sec) He2H-mixed-cdft-2.inp -7.90368523975974 OK ( 1.16 sec) He2H-mixed-cdft-3.inp -5.78009324693206 OK ( 0.88 sec) He2H-mixed-cdft-4.inp -6.73674733834590 OK ( 3.85 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-cdft-5 (62 of 303) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-tddfpt-3 (67 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/xTB/regtest-stda-force h2o_f12.inp -5.85052842359979 OK ( 8.02 sec) h2o_f13.inp -5.76860088550337 OK ( 8.25 sec) h2o_f14.inp -5.76860088550337 OK ( 8.78 sec) h2o_f18.inp -5.77037437397446 OK ( 9.72 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/xTB/regtest-stda-force (59 of 303) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-tddfpt-4 (68 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-tddfpt-4 <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-tddfpt-4 (68 of 303) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-stda (69 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-tddfpt-force-3 h2o_f21.inp -17.18917899764930 OK ( 8.10 sec) h2o_f22.inp -17.20666199808799 OK ( 7.28 sec) h2o_f23.inp -16.71305460100560 OK ( 12.24 sec) h2o_f24.inp -17.20661694191188 OK ( 13.69 sec) h2o_f26.inp -16.75274791420363 OK ( 10.70 sec) h2o_f27.inp -16.75153365714954 OK ( 13.62 sec) h2o_f28.inp -16.73227374387677 OK ( 10.45 sec) h2o_f29.inp -17.20831564976547 OK ( 6.44 sec) h2o_f30.inp -17.20236904225736 OK ( 10.77 sec) h2o_f31.inp -17.21316685766843 OK ( 9.20 sec) h2o_f32.inp -17.20999702031047 OK ( 8.45 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-tddfpt-force-3 (50 of 303) done in 120.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-p-efield (70 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.181985E+00 OK ( 3.75 sec) ch2o_t2.inp 0.243152E+00 OK ( 4.06 sec) ch2o_t3.inp 0.182932E+00 OK ( 5.48 sec) ch2o_t4.inp 0.241502E+00 OK ( 3.58 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-tddfpt-3 (67 of 303) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-mp2-stress (71 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-stda CH2O_none.inp 0.00245398 OK ( 5.49 sec) CH2O_s1.inp 0.00464871 OK ( 5.18 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-stda (69 of 303) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ri-rpa (72 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.84964 OK ( 3.87 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21160 OK ( 3.70 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.96469 OK ( 5.69 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.23197 OK ( 4.28 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87160 OK ( 6.39 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.86884 OK ( 5.99 sec) no_pbe_uks_d_tddfpt.inp 0.28494 OK ( 4.31 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-tddfpt-2 (66 of 303) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-kg (73 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-mp2-stress H2O_stress_an.inp -5.25546054829E-01 OK ( 4.22 sec) H2O_stress_numdiag_mme.inp 7.71586250340E-02 OK ( 6.76 sec) H2_stress_num.inp -3.15708775889E+00 OK ( 7.51 sec) H2_stress_num_mme.inp -1.10003978497E+00 OK ( 8.71 sec) CH3_stress_an.inp 1.66390391357E+01 OK ( 8.18 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-mp2-stress (71 of 303) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ec (74 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221376183 OK ( 4.16 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849243877 OK ( 3.46 sec) RI_RPA_CH3.inp -7.415612316029161 OK ( 5.02 sec) RI_RPA_H2O_SYRK.inp -17.145691221376190 OK ( 3.96 sec) RI_RPA_minimax_H_atom.inp -0.510122901484697 OK ( 1.88 sec) RI_RPA_H2O_minimax.inp -17.145691263471388 OK ( 4.43 sec) RI_RPA_H2O_PBE0.inp -17.122863632433710 OK ( 5.05 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055721 OK ( 7.06 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463745394 OK ( 2.50 sec) RI_RPA_H2O_svd.inp -17.145691221376186 OK ( 4.43 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145530117968306 OK ( 3.91 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ri-rpa (72 of 303) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ec-force (75 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071193 OK ( 30.14 sec) ice.inp -46.31849039724638 OK ( 8.15 sec) ice2.inp -46.30633640910414 OK ( 17.16 sec) Ru_geo.inp -7.01246011516693 OK ( 13.40 sec) ef_stress1.inp - OK ( 25.63 sec) ef_stress2.inp - OK ( 3.18 sec) ef_stress3.inp - OK ( 30.19 sec) ef_stress4.inp - OK ( 4.60 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/xTB/regtest-5 (56 of 303) done in 139.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-gpw-4 (76 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-kg H2_MD.inp -3.154884782180511 OK ( 7.37 sec) H2_MD-2.inp -3.154887620209827 OK ( 5.94 sec) H2_MD-3.inp -2.128219668105999 OK ( 3.68 sec) H2-libxc.inp -3.045353063882906 OK ( 0.48 sec) H2-libxc-ot.inp -3.045353063674070 OK ( 1.66 sec) H2-libxc-diag.inp -3.045353063886811 OK ( 0.78 sec) geo-phase-1.inp -2.229629395681684 OK ( 9.51 sec) geo-phase-2.inp - OK ( 0.09 sec) H2_KG-1.inp -3.085715087444293 OK ( 0.54 sec) H2_KG-2.inp -3.226998199367647 OK ( 2.02 sec) H2_H2O-xcLC.inp -18.143825548681001 OK ( 0.84 sec) H2_H2O-xcLLP.inp -18.143534965542081 OK ( 0.94 sec) H2_H2O-xcPW86.inp -18.143043341041842 OK ( 0.93 sec) H2_H2O-xcPW91.inp -18.142668217740219 OK ( 0.84 sec) H2_H2O-xcT92.inp -18.143724635395117 OK ( 0.86 sec) H2_H2O_ks.inp -18.130229623675390 OK ( 1.26 sec) H2_H2O_lsks.inp -18.130225855669185 OK ( 1.44 sec) H2-none.inp -3.359680595120869 OK ( 1.35 sec) H2_H2O-vdW.inp -18.149003391709382 OK ( 1.06 sec) H2_H2O-lri.inp 0.00011458 OK ( 3.85 sec) H2_H2O-kglri.inp -18.315742997502500 OK ( 4.33 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-kg (73 of 303) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-gpw-2-3 (77 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420861254 OK ( 1.71 sec) H2O-field-gopt-lsd.inp -16.84348812829890 OK ( 2.80 sec) H2O-field.inp -15.90320150373303 OK ( 0.44 sec) H2O-field-lsd.inp -15.92914916395202 OK ( 0.77 sec) HF-field.inp -24.70767796237120 OK ( 3.25 sec) HF-field-gopt.inp -24.70292863028878 OK ( 9.16 sec) HF-field-debug.inp - OK ( 17.65 sec) HF-dfilter-debug.inp - OK ( 11.18 sec) HF-dfield-gopt.inp -24.70417205608723 OK ( 7.54 sec) HF-dfield.inp -24.70404339826407 OK ( 3.60 sec) HF-dfield-debug.inp - OK ( 16.35 sec) HF-loc-field.inp -24.70412191165736 OK ( 3.50 sec) HF-loc-field-gopt.inp -24.72100063320902 OK ( 10.71 sec) HF-loc-field-debug.inp - OK ( 7.71 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-p-efield (70 of 303) done in 107.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/DFTB/regtest-scc (78 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.132381008153533 OK ( 0.99 sec) H2_H2O_ec.inp -18.464108628179222 OK ( 1.72 sec) H2_H2O_ecprim.inp -18.407102543305765 OK ( 1.57 sec) 2H2O_ecmao.inp -34.083890171069200 OK ( 5.30 sec) 2H2O_ecmao2.inp -34.443711491827884 OK ( 3.49 sec) HF_ec_dipole.inp -24.891706036835355 OK ( 3.41 sec) HF_ec_field.inp -24.890870603139504 OK ( 3.31 sec) H2O_ec_trs4.inp -17.296853080783325 OK ( 1.01 sec) N2_ec_tc2.inp -19.814762143139120 OK ( 1.17 sec) H2O_ec_sign.inp -17.296853345007907 OK ( 0.96 sec) H2O_ec_otdiag_gs.inp -17.215533866999234 OK ( 0.98 sec) H2O_ec_otdiag_atomic.inp -17.262953794245778 OK ( 1.31 sec) N2_ec.inp -19.908845246568177 OK ( 1.77 sec) H2O_ec.inp -17.262953794245828 OK ( 1.48 sec) H2_H2O_KSKGeH_AO_grad.inp 0.01991310 OK ( 4.21 sec) H2_H2O_KSKGeH_MO_grad.inp 0.02066929 OK ( 3.71 sec) H2_H2O_LSKGaH_AO_grad.inp 0.24253827 OK ( 0.75 sec) H2_H2O_LSKGaH_MO_grad.inp 0.24256217 OK ( 0.71 sec) H2_H2O_KSKGeH_AO_an.inp 1.95042985058E+02 OK ( 2.75 sec) H2_H2O_KSKGeH_MO_an.inp 8.63164900435E+00 OK ( 8.17 sec) H2_H2O_LSKGaH_AO_an.inp 1.49007996537E+02 OK ( 1.52 sec) H2_H2O_LSKGaH_MO_an.inp 1.49107834133E+02 OK ( 1.48 sec) H2O_KSH_MO_an.inp 4.50118137345E+01 OK ( 0.35 sec) H2O_KSH_AO_numdiag.inp -2.41849781990E+00 OK ( 1.97 sec) N2_ec-hfx.inp -19.815843571755927 OK ( 2.54 sec) N2_ec-hfx-admm.inp -19.843417497096034 OK ( 6.26 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ec (74 of 303) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/DFTB/regtest-scc-2 (79 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ec-force N2_t01.inp -19.81197882293722 OK ( 3.19 sec) N2_t02.inp -19.81193992206867 OK ( 5.51 sec) N2_t03.inp -19.81193992208711 OK ( 5.39 sec) N2_t04.inp -19.91950764923060 OK ( 2.80 sec) N2_t05.inp -19.45601327358315 OK ( 5.65 sec) N2_t06.inp -19.89228099202794 OK ( 7.61 sec) N2_t07.inp -19.44508292698323 OK ( 2.77 sec) N2_t08.inp -19.54242231073765 OK ( 2.43 sec) N2_t08b.inp -19.54242225424516 OK ( 2.78 sec) N2_t09.inp -19.52266035514098 OK ( 4.70 sec) N2_t10.inp -19.10767135870040 OK ( 5.41 sec) N2_t11.inp -19.87201569403332 OK ( 8.12 sec) N2_t12.inp -19.87215956274968 OK ( 8.52 sec) N2_t13.inp -19.87400375270013 OK ( 7.78 sec) N2_t14.inp -19.87377227302962 OK ( 7.96 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ec-force (75 of 303) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-hfx (80 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812329226 OK ( 0.96 sec) H2O_pao_exp.inp -17.202700832968368 OK ( 10.01 sec) H2O_pao_fock.inp -17.202700809208750 OK ( 23.10 sec) H2O_pao_rotinv.inp -17.202692125285989 OK ( 53.77 sec) H2O_pao_eq_prim.inp -17.202700829854848 OK ( 0.47 sec) H2O_pao_gth.inp -17.202684748187927 OK ( 24.31 sec) H2O_pao_exp_cluster.inp -17.202700830167220 OK ( 0.77 sec) H2O_pao_exp_cluster_sp.inp -17.202701031803180 OK ( 0.53 sec) H2O_pao_exp_sp.inp -17.202700806268560 OK ( 0.55 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 20.10 sec) H2O_pao_exp_hybrid.inp -17.202700830087199 OK ( 4.00 sec) H2O_pao_fock_hybrid.inp -17.202700806801598 OK ( 6.52 sec) H2O_pao_rotinv_hybrid.inp -17.202694071961805 OK ( 18.59 sec) H2O_pao_gth_hybrid.inp -17.202681595947642 OK ( 2.18 sec) H2O_ref2.inp -17.202822380856794 OK ( 0.91 sec) H2O_pao_rotinv_restart.inp -17.202811345589740 OK ( 1.08 sec) H2O_pao_check_grad.inp - OK ( 11.42 sec) H2O_pao_mixing.inp -17.204697953018254 OK ( 10.00 sec) H2O_pao_minimal.inp -17.140031230471731 OK ( 1.16 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-pao-2 (65 of 303) done in 204.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-rel (81 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764182 OK ( 3.57 sec) hcn_ts_r.inp 0.0841824084 OK ( 3.56 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 3.02 sec) hcn_ts_fix_e.inp -0.0641024057 OK ( 6.88 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 6.41 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 6.89 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 7.21 sec) hcn_md.inp -16.50121471895417 OK ( 5.12 sec) hcn_meta_coord.inp -16.65113632013798 OK ( 6.03 sec) hcn_meta_chaincoord.inp -16.64019903493705 OK ( 5.51 sec) hcn_meta_chaincoord_kind.inp -16.64019903493699 OK ( 5.43 sec) H2O_meta_pop.inp -17.15519745188045 OK ( 5.29 sec) H2O_meta_langevin.inp -17.16840570148986 OK ( 6.38 sec) Au13ico_mtd.inp -433.32355790140275 OK ( 8.20 sec) Au12_rmsd_AB_mtd.inp -397.79481882163475 OK ( 5.59 sec) Au12_rmsd_A_mtd.inp -397.77606915974803 OK ( 4.88 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-gpw-2-3 (77 of 303) done in 102.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ls-rtp (82 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954555 OK ( 0.92 sec) base2.inp -4.08611630192435 OK ( 5.38 sec) base3.inp -4.08519715577319 OK ( 9.99 sec) str1.inp -4.08612900850098 OK ( 4.09 sec) str2.inp -32.67544573650540 OK ( 23.74 sec) str3.inp -4.08521550626912 OK ( 22.97 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/DFTB/regtest-scc-2 (79 of 303) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-admm-qps (83 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535886801 OK ( 0.71 sec) H2O-6.inp -17.14603641519601 OK ( 0.36 sec) H2-geo-1.inp -0.58531808516488 OK ( 0.59 sec) H2-geo-2.inp -1.12365243716354 OK ( 1.73 sec) H2-geo-3.inp -1.12364549811055 OK ( 1.23 sec) H2-geo-4.inp -1.09108573600833 OK ( 4.24 sec) H2-geo-5.inp -1.15154865139495 OK ( 8.50 sec) Cu.inp -64.51883502594859 OK ( 0.71 sec) H2O-debug-1.inp -8.12084591824420 OK ( 2.08 sec) H2O-debug-2.inp -16.00183627257293 OK ( 0.98 sec) H2O-debug-3.inp -15.74262975093195 OK ( 0.75 sec) H2O-debug-4.inp -15.74262975093195 OK ( 0.79 sec) H2O-debug-5.inp -0.535129866071E+00 OK ( 3.59 sec) H2O-debug-6.inp -0.535125994126E+00 OK ( 7.21 sec) H2O-debug-7.inp -34.01122049555058 OK ( 5.68 sec) C2H4-meta.inp -14.34735860769571 OK ( 0.78 sec) test-pdb.inp -115.77996962516340 OK ( 1.70 sec) H2O+SC.inp - OK ( 1.17 sec) spin_restraint.inp -4.63868802468042 OK ( 1.95 sec) H2O-meta_g.inp -17.16168353866058 OK ( 2.71 sec) H2O-meta_hydro.inp -77.65379785769181 OK ( 2.70 sec) H2O-7.inp -17.14737299451045 OK ( 1.08 sec) H2O_wavelet_free.inp -16.59417144640717 OK ( 0.62 sec) H2O_wavelet_free2.inp -16.58217277110944 OK ( 0.79 sec) H2O_wavelet_XZ.inp -16.58705134722981 OK ( 0.72 sec) NO2-EFG-1.inp 0.2895206349780839E+00 OK ( 0.58 sec) H2O-8.inp -16.99998002342145 OK ( 0.65 sec) H2O-9.inp -17.16151288984376 OK ( 3.49 sec) H.inp -0.40345508311902 OK ( 0.64 sec) basis_none_1.inp -17.10569678759870 OK ( 9.32 sec) basis_none_2.inp -17.11076726695863 OK ( 7.87 sec) cell-1.inp -21.0495583581 OK ( 0.74 sec) cell-2.inp -21.0496558677 OK ( 0.48 sec) He3_multi_ddapc.inp -7.33496694436884 OK ( 1.16 sec) N.inp -9.66927782045849 OK ( 0.39 sec) N_notfixedMM.inp -9.66080047890001 OK ( 0.49 sec) h2o-otdiag.inp -17.09951347030858 OK ( 2.77 sec) h2o-diag.inp -16.10105776251690 OK ( 0.29 sec) h2o-diag-sub.inp -17.10796281427774 OK ( 0.59 sec) h2o-otdiag-lsd.inp -12.43939517338368 OK ( 3.07 sec) H2O-extpot.inp -17.140002715569011 OK ( 3.21 sec) H-extpot.inp 0.367583149161543 OK ( 1.17 sec) H2O-analytic_vee.inp -17.165089831918653 OK ( 5.01 sec) H2O-read_cube.inp -17.165069594404663 OK ( 1.72 sec) 2H2O_meta_welltemp.inp -34.16302155139748 OK ( 1.64 sec) ND3_meta_welltemp.inp -11.80921591725154 OK ( 0.95 sec) H2O-gapw.inp -17.13880431623733 OK ( 1.11 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-gpw-4 (76 of 303) done in 134.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/ATOM/regtest-pseudo (84 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732554 OK ( 0.34 sec) ch2o-2.inp -5.75087368892706 OK ( 0.15 sec) ch2o-3.inp -5.75463060809440 OK ( 0.51 sec) H+.inp 0.23499952945092 OK ( 0.35 sec) ch2o-4.inp -5.75087369849488 OK ( 0.35 sec) ch2o-5.inp -5.75463063389094 OK ( 1.31 sec) ch2o.inp -5.75087391751536 OK ( 0.14 sec) ch2o-r.inp -5.75087391754637 OK ( 0.11 sec) ch2o-p.inp -5.75087391754637 OK ( 0.17 sec) co.inp -5.04980895105760 OK ( 0.07 sec) h2o-1.inp -130.55701160134805 OK ( 2.18 sec) h2o-2.inp -130.54671457543000 OK ( 1.66 sec) h2o-3.inp -130.53135445145838 OK ( 1.86 sec) h2o-4.inp -130.55701202522701 OK ( 2.11 sec) h2o.inp -130.41378131485655 OK ( 0.74 sec) h2o_hb_corr.inp -12.22019537999130 OK ( 1.95 sec) ch2o-ot1.inp -5.75817760657272 OK ( 0.20 sec) ch2o-ot2.inp -5.60300975790436 OK ( 0.15 sec) ch2o-ot3.inp -5.74238713882779 OK ( 0.26 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.19 sec) ch2o-ot6.inp -5.72519022607778 OK ( 0.20 sec) h2o-5.inp -130.55701160134805 OK ( 2.14 sec) test-lsd.inp -5.75878702495210 OK ( 0.90 sec) fa_atprop.inp -5.75463073188988 OK ( 0.35 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.14 sec) h2o_atprop.inp -130.55609411129296 OK ( 6.05 sec) h2o_md.inp -130.43511524968503 OK ( 3.96 sec) h2o_emd.inp -4.06522754234820 OK ( 2.69 sec) h2o_rtp.inp -4.06552855730937 OK ( 1.22 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 3.80 sec) h2o_hb_corr_1.inp -12.22019537999130 OK ( 1.77 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 1.85 sec) h2o_disp1.inp -130.41378131485655 OK ( 1.20 sec) h2o_disp2.inp -130.75835613183929 OK ( 1.00 sec) h2o_disp3.inp -130.76542984866686 OK ( 4.49 sec) h2o-6.inp -131.25337252595816 OK ( 4.05 sec) h2o-7.inp -131.26536755467671 OK ( 5.20 sec) h2o-atprop1.inp -130.77763634728427 OK ( 6.01 sec) h2o-atprop2.inp -131.68099550861825 OK ( 4.61 sec) h2o-atprop3.inp -131.33465894123017 OK ( 4.11 sec) c_kp1.inp -13.76936383448731 OK ( 6.77 sec) c_kp2.inp -13.76786043591555 OK ( 4.67 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/DFTB/regtest-scc (78 of 303) done in 111.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-7-1 (85 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190629E-003 OK ( 37.72 sec) water-micro-helium-therminit.inp 1.0713749938279322E-003 OK ( 42.84 sec) w512_pint_nose.inp 9.5780711530210123 OK ( 2.70 sec) w512_pint_gle.inp -3.5646497002020170 OK ( 4.33 sec) w512_pint_pile.inp 3.1079980573530568 OK ( 4.37 sec) w512_pint_piglet.inp 218.99114652708676 OK ( 27.14 sec) w512_pint_qtb_fp0.inp 3.1097152626523741 OK ( 4.66 sec) w512_pint_qtb_fp1.inp 3.1102704018031844 OK ( 4.57 sec) w512_pint_qtb_fp1-1.restart 3.1548759203859369 OK ( 5.29 sec) centroid_velocity_init.inp 0.32999751991202314 OK ( 0.34 sec) he32_density.inp -2.1415575929544192E-005 OK ( 3.13 sec) he32_only_worm.inp 3.2848032583585626E-004 OK ( 27.51 sec) he32_only_worm_restart.inp 3.1056893819001905E-004 OK ( 7.53 sec) water-in-helium-worm.inp -4.2435303435776916E-004 OK ( 25.89 sec) water-in-helium-striding.inp 9.2149634888322923E-002 OK ( 23.05 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Pimd/regtest-2 (64 of 303) done in 249.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QMMM/SE/regtest-force-mixing (86 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718077E-002 OK ( 0.16 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629529E-002 OK ( 0.21 sec) h2o_pint_qs_nve.inp -17.137404051037048 OK ( 4.49 sec) h2o_pint_qs_nose.inp -17.129537082566618 OK ( 3.94 sec) h2o_pint_qs_nose_restart.inp -17.129536882732669 OK ( 4.11 sec) h2o_pint_exact_harm.inp 2.8542777100474962E-003 OK ( 0.15 sec) h2o_pint_rpmd.inp 1.1503487725277858E-002 OK ( 0.13 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 -2.1415575929544192E-005 OK ( 41.64 sec) he32_only_restart.inp -1.4377236656991897E-005 OK ( 46.23 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 39.39 sec) water-in-helium-restart.inp 1.0716120146125447E-003 OK ( 45.26 sec) water-in-helium-lastforce.inp 1.0708166830830544E-003 OK ( 35.60 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Pimd/regtest-1 (63 of 303) done in 266.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-gpw-8 (87 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-rel h2o-1.inp -75.93975427734496 OK ( 3.05 sec) h2o-2.inp -75.93978939364335 OK ( 2.95 sec) h2o-3.inp -75.94409355503133 OK ( 9.52 sec) h2o-4.inp -75.95928404054803 OK ( 10.15 sec) h2o-5.inp -75.51398967275702 OK ( 9.14 sec) Hg_rel.inp -19596.66535607118931 OK ( 18.44 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-rel (81 of 303) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ot (88 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055953 OK ( 3.62 sec) H2O-ls-emd-ewindow.inp 0.05293807927567 OK ( 2.48 sec) H2O-ls-emd-ngs.inp -17.02550719537815 OK ( 1.26 sec) H2O-ls-rtp-bch.inp -17.08907706662019 OK ( 1.53 sec) H2O-ls-rtp.inp -17.08907732641316 OK ( 2.13 sec) H2O-ls-rtp-scf-restart.inp -17.08907732641316 OK ( 0.57 sec) H2O-ls-emd-scf-restart.inp -17.08906866055953 OK ( 0.93 sec) H2O-ls-emd-mcweeny.inp -17.08906866055960 OK ( 2.66 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336594 OK ( 1.13 sec) emd-KG.inp -18.11820168769548 OK ( 1.53 sec) H2plus-ls-rtp.inp -0.52809706445746 OK ( 1.85 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 1.51 sec) H2O-ls-emd-mixing.inp -17.08894042536517 OK ( 5.13 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556816965 OK ( 29.57 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ls-rtp (82 of 303) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-mp2-grad (89 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089180 OK ( 1.50 sec) H2O-hfx-2.inp -75.88215405089177 OK ( 1.59 sec) H2O-hfx-3.inp -75.90339016479497 OK ( 1.37 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 5.27 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 5.04 sec) H2O_pw.inp -3.7204188635 OK ( 2.57 sec) H2O_pw_a.inp -3.7270114713 OK ( 2.79 sec) H2O_pw_b.inp -1.9046706475 OK ( 2.21 sec) 4H2O-disk.inp -301.75610704464714 OK ( 3.46 sec) 4H2O-mix-disk-ram.inp -301.75610704464816 OK ( 3.75 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704464771 OK ( 6.73 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 12.43 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 8.08 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 8.14 sec) H2O-hfx-atprop.inp -16.95511512921416 OK ( 1.64 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 9.59 sec) H2O-hfx-ls-rtp.inp -16.83980778496808 OK ( 5.20 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496808 OK ( 5.03 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 8.49 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 10.24 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-hfx (80 of 303) done in 121.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-plus_u (90 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083886867 OK ( 5.65 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083419101 OK ( 15.98 sec) H2O-ADMMP-OPTX.inp -16.85527517093383 OK ( 2.31 sec) H2O-ADMMS.inp -16.85334183947311 OK ( 2.98 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905324 OK ( 22.04 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257237 OK ( 32.35 sec) O2-triplett-ADMMS.inp -31.21968910701918 OK ( 5.80 sec) H2O-ADMMS-OPTX.inp -16.85655784132824 OK ( 2.93 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-admm-qps (83 of 303) done in 97.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-gpw-3 (91 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.663397284084E+03 OK ( 61.73 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 12.14 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QMMM/SE/regtest-force-mixing (86 of 303) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ps-implicit-1-3 (92 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541228310 OK ( 7.82 sec) C-HF-q4-semi.inp 7.4532330720 OK ( 7.25 sec) C-rsPBE-q4-semi.inp 7.3738759405 OK ( 7.95 sec) C-rsPBE-q4-num.inp 7.3738758836 OK ( 2.53 sec) C-rsPBE-q4-num-herm.inp 7.3738759386 OK ( 2.53 sec) H-B3LYP-q1.inp 2.5428626762 OK ( 8.97 sec) O-B97-q6.inp 30.4819188021 OK ( 7.84 sec) O-PBE0-q6.inp 2038.8603314044 OK ( 5.99 sec) O_KG.inp 0.9385716532E-01 OK ( 0.05 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.07 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.32 sec) C_nlcc_3.inp 21.5272591161 OK ( 5.84 sec) C_nlcc_4.inp 1463.2534486939 OK ( 17.77 sec) upf1.inp -5.352864657647 OK ( 0.58 sec) upf2.inp -5.363886120382 OK ( 0.55 sec) ecp1.inp -5.362932801635 OK ( 0.08 sec) ecp2.inp -5.362932801635 OK ( 0.07 sec) ecp3.inp -14.882766372377 OK ( 0.10 sec) C_basis1.inp -37.747721651890 OK ( 0.26 sec) C_basis2.inp -37.728835366125 OK ( 0.07 sec) C_basis3.inp -13.923782735900 OK ( 0.26 sec) C_grb.inp -5.360945665362 OK ( 0.61 sec) C_grb2.inp -5.360945665362 OK ( 0.47 sec) Li_NLCC.inp 0.5527955347 OK ( 1.87 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/ATOM/regtest-pseudo (84 of 303) done in 98.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ps-implicit-2-2 (93 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28391764 OK ( 0.37 sec) si8_broy_stm.inp -30.92831595126392 OK ( 1.92 sec) si8_broy_wc.inp 1902.3468342738 OK ( 1.54 sec) si8_broy_wc_crazy.inp 149.4750128550 OK ( 2.47 sec) si8_broy_wc_crazy_ene.inp 154.1072048800 OK ( 2.46 sec) si8_broy_dav_t300.inp -30.97124289413023 OK ( 2.01 sec) si8_broy_dav_t300_r.inp -31.06536104797019 OK ( 2.65 sec) si8_broy_dav_t5000_r.inp -31.15851464174542 OK ( 1.98 sec) si8_broy_dav_t300_lsd.inp -30.97300207097139 OK ( 3.38 sec) si8_broy_std_md.inp -31.06548770703512 OK ( 4.49 sec) si8_broy_dav_md.inp -31.07283550686708 OK ( 4.25 sec) si8_broy_davsparse_md.inp -31.06607603274104 OK ( 4.54 sec) si8_broy_ch.inp -30.95911274385512 OK ( 3.18 sec) mao_1.inp -34.30168601758735 OK ( 6.50 sec) mao_2.inp -34.30168601758738 OK ( 6.39 sec) mao_3.inp -34.30168601758729 OK ( 6.44 sec) mao_4.inp -16.76483187199740 OK ( 7.76 sec) mao_5.inp -17.15424637321068 OK ( 2.17 sec) local_energy.inp -34.30165995965520 OK ( 2.78 sec) local_stress.inp -31.06560242697214 OK ( 6.54 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-gpw-8 (87 of 303) done in 89.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-rtp-3 (94 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 1.03 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 1.09 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 1.00 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 1.78 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 1.73 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 1.28 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 1.33 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 1.24 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.10 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.25 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.31 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 0.48 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.16 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 0.57 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 0.52 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 0.57 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 1.14 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 1.21 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 1.60 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 1.16 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 1.38 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 1.38 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 1.81 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 1.12 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 1.18 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 1.05 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 1.19 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 1.27 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 1.25 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 1.47 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 1.32 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 1.40 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 1.33 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 1.38 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 1.30 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 2.83 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 2.66 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 3.27 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 3.05 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 2.15 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 5.11 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 2.19 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 2.25 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 0.96 sec) UO2-4x4x4-core-shell-debug.inp 0.000002530726 OK ( 1.33 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 0.83 sec) UO2-4x4x4-autofit.inp -948.240950199949111 OK ( 1.08 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.18 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.24 sec) UO2-2x2x2-coord-0.inp -77.461096471996328 OK ( 0.19 sec) UO2-2x2x2-coord-1.inp -77.461096471996328 OK ( 0.17 sec) UO2-2x2x2-coord-2.inp -77.461096471996413 OK ( 0.15 sec) UO2-2x2x2-coord-3.inp -77.461096471996257 OK ( 0.21 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482422818 OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-7-1 (85 of 303) done in 108.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-pao-1 (95 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ot C2H4-init.inp -12.67942273926137 OK ( 0.28 sec) C2H4.inp -13.40449179131760 OK ( 1.50 sec) He2_ddapc_constraint.inp -5.12409717641049 OK ( 1.95 sec) He2_ddapc_constraint-2.inp -45.93915558333610 OK ( 1.96 sec) He2_ddapc_constraint-3.inp -6.83736408175350 OK ( 2.28 sec) He2_none.inp -5.14307655580281 OK ( 1.19 sec) He2_none_full_all.inp -5.14633419449009 OK ( 2.32 sec) He2_none_full_single.inp -5.14635296460524 OK ( 2.07 sec) He2_none_full_inverse.inp -5.14635321509788 OK ( 2.17 sec) He2_lumos.inp - OK ( 7.34 sec) H2O-geo-ot-evals.inp -16.79779859561351 OK ( 0.74 sec) H2O-geo-ot-mols.inp -33.56384349082021 OK ( 1.26 sec) H2O-geo-ot-pdos.inp -17.11010057083334 OK ( 2.43 sec) H2O-geo-pdos.inp -17.11090886162134 OK ( 2.01 sec) H2O-geo-pdos_comp.inp -17.11090886166298 OK ( 4.28 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083336 OK ( 5.54 sec) H2O-geo-pdos_comp_list.inp -17.11090886166298 OK ( 4.38 sec) H2O-geo-ot-lumo-all.inp -17.08951226957505 OK ( 3.24 sec) sic_ddapc_rt.inp -13.49756236388314 OK ( 0.99 sec) He2_ddapc_constraint-4.inp -5.11306984458331 OK ( 2.04 sec) H2-BECKE-MD.inp -1.22343353229860 OK ( 7.61 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115981 OK ( 5.11 sec) sic_energy.inp -16.68885651353143 OK ( 0.45 sec) C2H4-elf.inp -13.40989428421623 OK ( 0.99 sec) He_a_xyz.inp -2.79892971636464 OK ( 0.23 sec) He_a_xz.inp -2.79892418663782 OK ( 0.17 sec) He_a_yz.inp -2.79892418663782 OK ( 0.20 sec) He_a_xy.inp -2.79892418663782 OK ( 0.20 sec) He_a_x.inp -2.79892988624903 OK ( 0.23 sec) He_a_y.inp -2.79892988624903 OK ( 0.23 sec) He_a_z.inp -2.79892988624903 OK ( 0.18 sec) H2O-geo-dos-1.inp -17.11090886164504 OK ( 2.14 sec) H2O-geo-dos-2.inp -17.11090886164503 OK ( 2.27 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ot (88 of 303) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QMMM/QS/regtest-1 (96 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766972980209886 OK ( 7.91 sec) H2O_grad_gpw.inp -16.990049578594824 OK ( 8.29 sec) H2_H2_no_freeHFX.inp -2.307710999246910 OK ( 4.21 sec) O2_dyn.inp -31.519148246527095 OK ( 4.96 sec) O2_dyn_mme.inp 0.50585576 OK ( 9.38 sec) CH_dyn_screen.inp -5.700358024871753 OK ( 7.44 sec) MOM_MP2_geoopt.inp -13.969925122025570 OK ( 7.01 sec) H2O_MD_mme.inp -17.056807598425298 OK ( 12.84 sec) H2_MP2_debug.inp -1.146241031776841 OK ( 15.22 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-mp2-grad (89 of 303) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ps-implicit-2-1 (97 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388142587 OK ( 1.50 sec) H2O-rks-otcg.inp 0.00810424619898 OK ( 2.11 sec) H2O-uks-diag.inp 0.00708260976912 OK ( 1.49 sec) H2O-uks-otcg.inp 0.00708256745653 OK ( 3.12 sec) H2O-rks-diag-mulliken.inp 0.04016461029713 OK ( 1.42 sec) H2O-rks-otcg-mulliken.inp 0.04016161488947 OK ( 5.30 sec) H2O-uks-diag-mulliken.inp 0.04340509184236 OK ( 1.77 sec) H2O-uks-otcg-mulliken.inp 0.04340807378007 OK ( 9.06 sec) H2O-rks-diag-lowdin.inp 0.07674874415138 OK ( 0.93 sec) H2O-rks-otcg-lowdin.inp 0.07674870925125 OK ( 0.49 sec) H2O-uks-diag-lowdin.inp 0.08364867485442 OK ( 1.04 sec) H2O-uks-otcg-lowdin.inp 0.08365011953193 OK ( 1.17 sec) H2O-rks-u_ramping.inp 0.04016157907485 OK ( 5.11 sec) H2O-uks-u_ramping.inp 0.04016672560051 OK ( 7.84 sec) H2O-rks-u_ramping_reset.inp 0.04016030371387 OK ( 6.84 sec) H2O-uks-u_ramping_reset.inp 0.04016518520653 OK ( 11.09 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-plus_u (90 of 303) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-as-1 (98 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012414 OK ( 9.04 sec) Ar_mixed_planar.inp -21.07446762463988 OK ( 8.09 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739784 OK ( 1.49 sec) Ar_spatial_dep_dielec.inp -33.08869360710989 OK ( 6.28 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132566 OK ( 19.38 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ps-implicit-1-3 (92 of 303) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-12 (99 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886795 OK ( 16.53 sec) H2O_mixed_periodic_planar.inp -17.23057683721450 OK ( 18.43 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192380 OK ( 10.62 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ps-implicit-2-2 (93 of 303) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ri-rpa (100 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718459 OK ( 4.42 sec) wfn_mix_1.inp -16.04727679178450 OK ( 2.14 sec) wfn_mix_2.inp -17.19408422718460 OK ( 8.56 sec) wfn_mix_loc-0.inp -17.18852591875706 OK ( 7.25 sec) wfn_mix_loc-1.inp -16.86459883778890 OK ( 2.31 sec) wfn_mix_loc_mark-0.inp -17.18852591875706 OK ( 7.08 sec) wfn_mix_loc_mark-1.inp -16.75084004876604 OK ( 1.43 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 5.42 sec) H2O-delta-01.inp -16.81088193411485 OK ( 6.85 sec) H2O-delta-02.inp -17.17819891050899 OK ( 3.37 sec) H2O-delta-03.inp -16.81088185881686 OK ( 6.52 sec) H2O-delta-04.inp -17.17819854564586 OK ( 3.50 sec) H2O_added_mos_emd.inp -17.16616425765393 OK ( 2.42 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-rtp-3 (94 of 303) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-nmr-uks-1 (101 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-gpw-3 H+.inp 0.01842623370778 OK ( 0.42 sec) H+.TI.inp 0.01842623370778 OK ( 0.44 sec) He2H-.inp -0.64219584509881 OK ( 0.36 sec) H+-bloechl.inp 0.01842328533407 OK ( 0.32 sec) He2H-bloechl-md.inp -0.53855807719308 OK ( 0.61 sec) He2H-bloechl.inp -0.33998448719971 OK ( 0.36 sec) H2O-bloechl.inp -17.15579833528763 OK ( 1.73 sec) H2O-bloechl-Spl.inp -17.15578542650504 OK ( 1.90 sec) H2O-bloechl-restraint.inp -17.14839328266051 OK ( 2.09 sec) CN.inp 0.751382 OK ( 0.40 sec) rsgrid-dist-1.inp -1.71460241033636 OK ( 1.43 sec) 2H2O_bsse.inp -0.000221 OK ( 1.40 sec) 2H2O_bsse_r.inp -0.000221 OK ( 0.93 sec) 3H2O_bsse.inp -1.271011 OK ( 3.03 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 3.16 sec) OH-H2O-bsse.inp -0.112213 OK ( 5.22 sec) H2O-langevin-1.inp -17.14549194468290 OK ( 0.88 sec) H2O-langevin-2.inp -17.14566019286764 OK ( 0.64 sec) H2O-ref-1.inp -17.14023455320298 OK ( 0.94 sec) H2O-ref-2.inp -17.14023455845739 OK ( 0.67 sec) H2O-ata.inp -17.14619628978413 OK ( 0.73 sec) CN-lowdin.inp 1.000000 OK ( 0.41 sec) H-ROKS.inp -0.47437344093798 OK ( 0.57 sec) N-ROKS.inp -9.72861898224370 OK ( 0.73 sec) O2-ROKS.inp -31.86289250218325 OK ( 2.17 sec) H+solv1.inp -0.10460403923644 OK ( 1.75 sec) H2O-solv.inp -14.76967241543256 OK ( 1.51 sec) H2O-solv2.inp -14.76967241543255 OK ( 1.42 sec) H2O-xc_none.inp -13.34544293762802 OK ( 1.34 sec) dynamics.inp -15.53408184302461 OK ( 0.39 sec) CH3OH.inp - OK ( 0.37 sec) rsgrid-dist-2.inp -17.15330028606828 OK ( 1.13 sec) rsgrid-dist-3.inp -16.47649111001124 OK ( 1.98 sec) dynamics-2.inp -17.19699427513620 OK ( 1.48 sec) ghost_overlap.inp -17.10554013359496 OK ( 1.19 sec) ghost_overlap_vdw.inp -17.10561530430216 OK ( 1.19 sec) NO2-mulliken.inp 1.000000 OK ( 1.31 sec) NO2-lowdin.inp 1.000000 OK ( 1.50 sec) O2-UKS-GPW-relax_multip.inp -31.86509210053506 OK ( 0.56 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069242798 OK ( 3.69 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209577859 OK ( 16.85 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-gpw-3 (91 of 303) done in 101.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-libxc (102 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105672850 OK ( 20.89 sec) H2plus2_implicit_md.inp -0.480570779548885 OK ( 14.99 sec) Hplus_dbl_cstr_md.inp -0.240556884153806 OK ( 7.48 sec) H2O_dbl_cstr_otcg.inp -17.21985837788629 OK ( 8.46 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ps-implicit-2-1 (97 of 303) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/SE/regtest-3-2 (103 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966916433 OK ( 0.77 sec) H2_pao_exp.inp -1.160920889695207 OK ( 12.72 sec) H2_pao_fock.inp -1.160920879046985 OK ( 11.79 sec) H2_pao_rotinv.inp -1.160920882475871 OK ( 3.10 sec) H2_pao_gth.inp -1.160920853946084 OK ( 7.78 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 4.12 sec) H2_pao_exp_checkgrad.inp - OK ( 1.72 sec) H2_pao_fock_checkgrad.inp - OK ( 3.90 sec) H2_pao_rotinv_checkgrad.inp - OK ( 2.23 sec) H2_pao_gth_checkgrad.inp - OK ( 7.79 sec) H2_pao_fock_checkforces.inp - OK ( 2.41 sec) H2_pao_rotinv_checkforces.inp - OK ( 2.39 sec) H2O_hybrid_ML.inp -17.187378917486768 OK ( 1.11 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-pao-1 (95 of 303) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-gw-cubic (104 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205328894 OK ( 0.31 sec) H2O-qmmm-gauss-1.inp -16.70851092184132 OK ( 4.60 sec) H2O-qmmm-gauss-2.inp -16.86188849951851 OK ( 0.68 sec) H2O-qmmm-gauss-3.inp -16.83342020737121 OK ( 0.73 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 1.51 sec) H2O-qmmm-gauss-5.inp -16.86188849951851 OK ( 0.83 sec) H2O-qmmm-gauss-6.inp -16.78375982393303 OK ( 0.65 sec) H2O-qmmm-gauss-7.inp -16.89896479548539 OK ( 0.80 sec) H2O-qmmm-gauss-8.inp -16.87501328403041 OK ( 0.68 sec) H2O-qmmm-gauss-9.inp -16.69361998788292 OK ( 0.64 sec) H2O-qmmm-gauss-10.inp -16.76034008277385 OK ( 0.52 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 0.85 sec) H2O-qmmm-gauss-12.inp -16.85836829399367 OK ( 0.68 sec) H2O-qmmm-gauss-13.inp -16.67363982385491 OK ( 1.13 sec) H2O-qmmm-none-1.inp -16.8984814276 OK ( 1.08 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 2.84 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 0.68 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 1.29 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 1.25 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 2.01 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 1.99 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414134873 OK ( 11.17 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620361092 OK ( 14.57 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QMMM/QS/regtest-1 (96 of 303) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-xc (105 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221376186 OK ( 4.42 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849244531 OK ( 3.97 sec) RI_RPA_CH3.inp -7.415612316029165 OK ( 5.50 sec) RI_RPA_H2O_SYRK.inp -17.145691135520423 OK ( 4.18 sec) RI_RPA_minimax_H_atom.inp -0.510122901484697 OK ( 1.96 sec) RI_RPA_H2O_minimax.inp -17.145691263471388 OK ( 4.54 sec) RI_RPA_H2O_PBE0.inp -17.122863632433710 OK ( 5.79 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055724 OK ( 7.74 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463745270 OK ( 2.42 sec) RI_RPA_H2O_svd.inp -17.145691221376186 OK ( 3.95 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145530117968345 OK ( 3.79 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ri-rpa (100 of 303) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-almo-2 (106 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 0.65 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 0.69 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.14 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.14 sec) water_massive.inp -0.643671130284E+01 OK ( 1.12 sec) water_3_dist_startC.inp -0.145189973904E-03 OK ( 0.76 sec) acn-3.inp - OK ( 0.80 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.23 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.12 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.17 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.19 sec) ethene_colv3.inp 0.444220660599E-02 OK ( 0.85 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.41 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 0.41 sec) test_pair.inp -0.138093943980071 OK ( 0.08 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 ( 0.95 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 0.75 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 0.66 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 0.66 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.14 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.19 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.49 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.44 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 0.68 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 0.72 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 0.92 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 0.87 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 0.95 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 0.85 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 0.88 sec) water_3_dist_2_restr.inp 0.705966204145E-03 OK ( 0.71 sec) interface.inp -0.582242994901E+00 OK ( 0.12 sec) interface-2.inp - OK ( 0.11 sec) mfi_geo.inp 0.1229559807 OK ( 0.54 sec) mfi_geo2.inp 0.0119785072 OK ( 1.17 sec) mfi_geo3.inp 0.0000039863 OK ( 1.52 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.66 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.58 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.67 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.78 sec) argon_opt_cell.inp -0.1961397753 OK ( 14.42 sec) argon_opt_cell_ks.inp -0.1951755658 OK ( 12.24 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 0.95 sec) Si_tersoff.inp -4.9278652447 OK ( 2.63 sec) nptf_ortho.inp -0.168009364660E+01 OK ( 0.51 sec) nptf_ortho_screen.inp -0.168087079523E+01 OK ( 0.46 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.12 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.14 sec) ch4legendre.inp 0.000337730329915 OK ( 0.02 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-12 (99 of 303) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/SE/regtest-2-2 (107 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.04 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.02 sec) 1He_PBE0.inp -2.894541926125 OK ( 0.04 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.02 sec) 3He_PBE.inp -1.898978064584 OK ( 0.02 sec) 3He_PBEsol.inp -1.865368393941 OK ( 0.03 sec) 3He_PBE0.inp -1.898189558770 OK ( 0.02 sec) 3He_PBEsol0.inp -1.874085008704 OK ( 0.03 sec) 1Ne_PBE.inp -128.831202892088 OK ( 0.03 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.05 sec) 1Ne_PBE0.inp -128.836041444428 OK ( 0.03 sec) 1Ne_PBEsol0.inp -128.596981446280 OK ( 0.04 sec) 1H2_PBE.inp -1.15888443195058 OK ( 7.69 sec) 3H2_PBE.inp -0.79527067237622 OK ( 11.57 sec) 1H2_PBEsol.inp -1.14060061541955 OK ( 7.48 sec) 3H2_PBEsol.inp -0.77570074529878 OK ( 12.56 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-xc (105 of 303) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-kp-1 (108 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.02 sec) O2.inp -23.350344185743417 OK ( 2.46 sec) H2O-3.inp -23.374149178307533 OK ( 9.02 sec) N3-rp_colvar.inp -270.215634431174863 OK ( 8.14 sec) Periclase.inp -44.998481897030388 OK ( 3.66 sec) Periclase_2.inp -42.823082175281115 OK ( 6.54 sec) H2O-MNDO-KDSOd.inp -351.37908064005387 OK ( 3.26 sec) LM-KSDO.inp -5270.28169316256844 OK ( 4.05 sec) LM-KSDO-D.inp -5270.37710158087975 OK ( 6.34 sec) SiO2.inp -2190.75485619839628 OK ( 8.79 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/SE/regtest-3-2 (103 of 303) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-kp-2 (109 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-as-1 h2_gapw_2-2.inp -1.12703481947359 OK ( 3.10 sec) h2_gapw_2-2.inp 4.08762365 OK ( 2.79 sec) h2_gapw_2-3.inp -1.12703481947359 OK ( 3.30 sec) h2_gapw_2-3.inp 6.34129968 OK ( 2.92 sec) h2_gapw_2-4.inp -1.12703481947359 OK ( 2.92 sec) h2_gapw_2-4.inp 10.57997133 OK ( 3.13 sec) h2_gapw_pp_2-2.inp -1.12609343153656 OK ( 2.86 sec) h2_gapw_pp_2-2.inp 4.08439200 OK ( 2.70 sec) h2_gapw_pp_2-3.inp -1.12609343153656 OK ( 3.17 sec) h2_gapw_pp_2-3.inp 6.33490411 OK ( 3.09 sec) h2_gapw_pp_2-4.inp -1.12609343153656 OK ( 3.28 sec) h2_gapw_pp_2-4.inp 10.58497448 OK ( 3.42 sec) h2_gpw_pp_2-2.inp -1.12622646044782 OK ( 2.44 sec) h2_gpw_pp_2-2.inp 4.08480362 OK ( 2.32 sec) h2_gpw_pp_2-3.inp -1.12622646044782 OK ( 2.46 sec) h2_gpw_pp_2-3.inp 6.33542725 OK ( 2.27 sec) h2_gpw_pp_2-4.inp -1.12622646044782 OK ( 2.65 sec) h2_gpw_pp_2-4.inp 10.58532335 OK ( 2.65 sec) h2o_gapw_2-2.inp -76.01197041050625 OK ( 3.78 sec) h2o_gapw_2-2.inp 77.48403361 OK ( 3.50 sec) ch2_gapw_2-3.inp -38.91914381184125 OK ( 5.60 sec) ch2_gapw_2-3.inp 50.38752107 OK ( 6.08 sec) ch2_gapw_pp_2-3.inp -6.51646227467061 OK ( 6.13 sec) ch2_gapw_pp_2-3.inp 17.95445655 OK ( 5.77 sec) ch2_gpw_pp_2-3.inp -6.51682932586246 OK ( 5.36 sec) ch2_gpw_pp_2-3.inp 17.95513412 OK ( 5.85 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-as-1 (98 of 303) done in 114.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-gapw-1 (110 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581146 OK ( 3.05 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251470401 OK ( 3.67 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833455457 OK ( 3.76 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251474713 OK ( 8.50 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581145 OK ( 2.32 sec) H2O-hybrid-wb97mv-libxc.inp -76.39611446074744 OK ( 6.31 sec) H2O-hybrid-cam-lda0.inp -76.47215215214945 OK ( 2.27 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833455846 OK ( 8.00 sec) H2O-tpssx_libxc.inp -33.88300963208589 OK ( 1.54 sec) diamond_br89_libxc_uks.inp -11.06630465114332 OK ( 8.31 sec) diamond_br89_libxc.inp -11.06581270880661 OK ( 5.71 sec) H2O-tpss_lsd.inp -34.34060245665996 OK ( 3.88 sec) H2O-old_interface.inp -76.34479499905676 OK ( 0.95 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-libxc (102 of 303) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-hfx-wfn-fitting (111 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681057E+03 OK ( 5.00 sec) O2-UKS-NMR-2.inp 0.681439E+03 OK ( 5.79 sec) O2-UKS-NMR-3.inp 0.681337E+03 OK ( 5.20 sec) O2-UKS-NMR-4.inp 0.714209E+03 OK ( 2.09 sec) O2-UKS-NMR-5.inp 0.681551E+03 OK ( 5.79 sec) O2-UKS-NMR-6.inp 0.681439E+03 OK ( 6.07 sec) O2-UKS-NMR-7.inp 0.681242E+03 OK ( 6.12 sec) O2-UKS-NMR-8.inp 0.681551E+03 OK ( 6.02 sec) O2-UKS-NMR-9.inp 0.681335E+03 OK ( 5.66 sec) O2-UKS-NMR-10.inp 0.681529E+03 OK ( 5.93 sec) O2-UKS-NMR-11.inp 0.681439E+03 OK ( 5.39 sec) O2-UKS-NMR-12.inp 0.683862E+03 OK ( 6.10 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-nmr-uks-1 (101 of 303) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-lvlshift (112 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp 17.19 OK ( 3.49 sec) evGW_H2O_PBE_default_values.inp 17.47 OK ( 3.61 sec) G0W0_H2O_PBE_GAPW.inp 16.70 OK ( 4.85 sec) G0W0_H2O_PBE0.inp 16.72 OK ( 5.09 sec) G0W0_H2O_PBE0_30_pts.inp 15.61 OK ( 6.87 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp -17.108489005367016 OK ( 4.72 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp -13.191093644216336 OK ( 4.95 sec) G0W0_H2O_PBE_periodic.inp 16.47 OK ( 13.85 sec) G0W0_OH_PBE.inp 11.80 OK ( 7.10 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 2.13 sec) G0W0_OH_PBE_svd.inp 11.80 OK ( 6.74 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-gw-cubic (104 of 303) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-gapw (113 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649567525 OK ( 2.86 sec) almo-no-deloc.inp -137.557304847844136 OK ( 2.29 sec) s-almo-no-deloc.inp -376.100830281439357 OK ( 3.83 sec) s-almo-no-deloc-odd-ne.inp -115.255611360340154 OK ( 3.55 sec) FH-chain.inp -98.108319996508840 OK ( 3.03 sec) ion-pair.inp -115.006279639495574 OK ( 22.00 sec) LiF.inp -127.539319485674341 OK ( 6.67 sec) zero-electron-frag.inp -98.728605260076478 OK ( 4.64 sec) matrix-iterate.inp -127.379124535159860 OK ( 7.72 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-almo-2 (106 of 303) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QMMM/SE/regtest (114 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109223698 OK ( 5.08 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 4.72 sec) c2h2-gpw-off.inp -12.47387109223698 OK ( 4.51 sec) c2h2-gpw-off.inp 0.261219 OK ( 4.45 sec) c2h2-gpw-reduce.inp -12.47387109223698 OK ( 4.48 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 4.50 sec) c2h2-gpw-restore.inp -12.47387109223698 OK ( 4.53 sec) c2h2-gpw-restore.inp 0.261219 OK ( 4.78 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-lvlshift (112 of 303) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-hfx-periodic (115 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-gapw-1 CO.inp -110.24233125201468 OK ( 0.45 sec) CO_xastphh.inp -100.25171072116629 OK ( 0.86 sec) CO_xastphh_r.inp -90.51322995242322 OK ( 1.05 sec) CO_xastpfh.inp -79.09997117400185 OK ( 1.38 sec) CH3SH_xastpfh_overlap.inp -430.51912534155156 OK ( 12.05 sec) CH3SH_xastpfh_list.inp -430.51907934798294 OK ( 3.31 sec) c8_pmix_gapw_all.inp -302.63376739633418 OK ( 3.39 sec) c8_pmix_gapw_all_xashh.inp -297.77088288766453 OK ( 2.98 sec) c8_broy_gapw_all.inp -303.76231051465811 OK ( 0.89 sec) c8_broy_gapw_all_xashh.inp -296.95066303778736 OK ( 7.08 sec) CO_xastpfh_gsot.inp -79.09997113686495 OK ( 2.75 sec) CO_xastpflex.inp -104.77564814878659 OK ( 5.95 sec) CO_xastpflex_c0.3l0.7.inp -96.35029424655355 OK ( 1.06 sec) CO_xastpflex_c0.3.inp -96.24333752598423 OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-gapw-1 (110 of 303) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-tddfpt-stda (116 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488257905 OK ( 2.73 sec) ZrF2-PM6.inp -986.05934590952256 OK ( 0.93 sec) Hg_cat.inp -17.60873200000000 OK ( 0.28 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.08 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.07 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.04 sec) Fe2.inp -841.18110698087833 OK ( 0.24 sec) FeC.inp -545.05816363206475 OK ( 0.17 sec) FeH_1cat.inp -427.83088810217498 OK ( 0.28 sec) FeH_7cat.inp -144.32569270051411 OK ( 0.34 sec) FeH_8cat.inp -46.77363824958213 OK ( 0.19 sec) FeH_9cat.inp 11798.83943644446845 OK ( 0.08 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968342579 OK ( 2.22 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488257905 OK ( 2.46 sec) CH3Cl2.inp -675.24590158166961 OK ( 1.50 sec) c2h5cl.inp -567.95662868872751 OK ( 14.58 sec) sio2.inp -655.26147156431978 OK ( 4.61 sec) stp1.inp -1789.84713338782717 OK ( 0.20 sec) stp2.inp -1866.80999960500708 OK ( 0.26 sec) stp3.inp -1830.57737362865964 OK ( 0.23 sec) stp4.inp -1855.59205973408052 OK ( 0.23 sec) stp6.inp -1789.84713338782717 OK ( 0.19 sec) scan_zn_1w_cp2k.inp -282.31129947389462 OK ( 2.61 sec) zn_1w_debug.inp -329.29454943706969 OK ( 13.05 sec) H2O-32.inp -10178.11028409540631 OK ( 3.06 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983702 OK ( 0.37 sec) 2h2o_disp1.inp -649.05174548613343 OK ( 0.18 sec) 2h2o_disp2.inp -649.05174548613343 OK ( 0.18 sec) 2h2o_disp3.inp -649.14047694570957 OK ( 0.31 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/SE/regtest-2-2 (107 of 303) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-opt (117 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-kp-1 c_1.inp -45.10384660417731 OK ( 4.56 sec) c_2.inp -45.68042106170537 OK ( 11.06 sec) c_3.inp -45.66762356227690 OK ( 5.94 sec) c_4.inp -45.66762356227684 OK ( 5.65 sec) c_5.inp -46.02680478900029 OK ( 3.62 sec) c_6.inp -45.65758013574265 OK ( 3.60 sec) c_gapw.inp -302.06260708591589 OK ( 7.29 sec) c_gapwxc.inp -45.66746891470723 OK ( 6.34 sec) cn_1.inp -49.27303752712909 OK ( 7.55 sec) c_dos.inp -45.65703654036614 OK ( 7.03 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-kp-1 (108 of 303) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-nmr-6 (118 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964071327 OK ( 7.02 sec) CH3-PBE0.inp -7.36936246287974 OK ( 4.92 sec) CH3-PBE0_TC.inp -7.35880126707151 OK ( 11.84 sec) CH4-HSE06.inp -8.07752172778771 OK ( 4.34 sec) CH4-HSE06_2.inp -8.07752172778772 OK ( 4.56 sec) CH4-HSE06_TC_2.inp -8.07752172778772 OK ( 8.10 sec) CH4-rsLDA.inp -8.48091146595483 OK ( 5.70 sec) CH4-PBE0.inp -8.07859057522739 OK ( 3.80 sec) CH4-PBE0_TC.inp -8.06493647354288 OK ( 7.25 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-hfx-wfn-fitting (111 of 303) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-gpw-1 (119 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414046 OK ( 0.59 sec) H2O-gapw-all.inp -75.88129901177534 OK ( 0.69 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.34 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.39 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.30 sec) H2O-gapwxc-gth.inp -17.16421780562357 OK ( 0.99 sec) H2S-gapw.inp -11.26886317831779 OK ( 0.42 sec) HF_gapw_all_LB.inp -98.78814781391397 OK ( 0.62 sec) OF_gapw_all_lsd_LB.inp -174.10093735008527 OK ( 1.27 sec) H-gapw-all.inp -0.49303180665610 OK ( 0.34 sec) He2-all.inp -5.00398521082518 OK ( 0.58 sec) He2-all-md.inp -5.02915069972229 OK ( 2.37 sec) H2O-gapw-gth-pvh.inp -17.16034506414046 OK ( 0.62 sec) H2O-gapw-all_noortho.inp -75.88145710711736 OK ( 0.84 sec) H2O-gapw-all_localize_noortho.inp 7.0317611594 OK ( 0.39 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 0.37 sec) Be_GAPW.inp -14.78558413889539 OK ( 0.41 sec) Na_atom.inp -154.80563563671768 OK ( 2.71 sec) h2o_dist.inp -17.10541211310300 OK ( 1.30 sec) H2S-gapw-gop.inp -11.25667348799483 OK ( 1.05 sec) H2S-gapw-ot.inp -11.03318649928666 OK ( 0.57 sec) H2S-gapw-gop-ot.inp -11.25777225805323 OK ( 1.30 sec) xrd.inp - OK ( 0.83 sec) HF_gapw_TPSS.inp -100.48684877597336 OK ( 23.40 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-gapw (113 of 303) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-gapw-4 (120 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.60 sec) mol.inp -0.713831957463E+02 OK ( 13.55 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.25 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.24 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.04 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.06 sec) water_3_fdbg.inp -348.94150458005100 OK ( 1.63 sec) water_3_fdbg_inv.inp -352.12828908277049 OK ( 1.60 sec) water_3_full.inp -12.8190719912 OK ( 1.07 sec) water_3_full_num.inp -12.8190719693 OK ( 0.92 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 4.27 sec) water_3_walls.inp -0.127764135533E+02 OK ( 4.25 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 3.55 sec) zwitt.inp -0.336338875788E+02 OK ( 3.73 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 4.98 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 4.80 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 5.03 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 5.96 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QMMM/SE/regtest (114 of 303) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/MC/regtest (121 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349917E+00 OK ( 3.08 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212156E+00 OK ( 7.51 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452E+00 OK ( 1.94 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483E+00 OK ( 0.20 sec) CH2O_stda-xtb-s.inp 0.256889E-01 OK ( 0.29 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658E+00 OK ( 1.53 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329E+00 OK ( 3.37 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565E+00 OK ( 1.28 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391E+00 OK ( 2.70 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489E+00 OK ( 2.41 sec) H2O_tddfpt_stda-s-1.inp 0.173064E+00 OK ( 0.68 sec) NO_tddfpt_stda-s-1.inp 0.375613E+00 OK ( 2.17 sec) water_xTB.inp 0.185374E+00 OK ( 6.09 sec) water_xTBi_NTO.inp 0.185374E+00 OK ( 6.51 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-tddfpt-stda (116 of 303) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ri-mp2 (122 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504501113 OK ( 2.19 sec) H2O-trunc-auto.inp -75.99943504501111 OK ( 2.73 sec) H2O-coul-0.inp -76.02314790926968 OK ( 1.75 sec) H2O-trunc-auto-md.inp -0.752385976540E+02 OK ( 4.20 sec) CH3-trunc-auto.inp -39.13005530688504 OK ( 2.66 sec) CH3-trunc-1.inp -39.36116309400713 OK ( 3.31 sec) CH3-trunc-auto-md.inp -0.387264301879E+02 OK ( 5.91 sec) CH3-coul-0.inp -39.39910229689127 OK ( 2.88 sec) h2o-respa.inp -76.02310918726124 OK ( 13.32 sec) h2o-respa_restart.inp -76.02267217094233 OK ( 9.14 sec) H2O-id-auto.inp -88.00800458675086 OK ( 1.74 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-hfx-periodic (115 of 303) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-dft-vdw-corr-3 (123 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-gapw-4 CO.inp -111.98853660284686 OK ( 0.52 sec) CO_xastpxfh.inp -92.34078808086279 OK ( 1.54 sec) CO_xastpxfh_locall.inp -92.76703520816100 OK ( 1.96 sec) CO_xastpxfh_150Ry.inp -92.84739365620362 OK ( 2.33 sec) CO_xastpxfh_pdos.inp -92.34078808086271 OK ( 2.43 sec) H2O_gpw.inp -17.10774257570890 OK ( 2.62 sec) Ne-BP.inp -128.04346037104040 OK ( 1.42 sec) H2O_gpw_full_gapw.inp -17.10774257570869 OK ( 2.55 sec) H2O_Onopaw.inp -17.10774257570874 OK ( 2.32 sec) H2O_allnopaw.inp -16.14000416641505 OK ( 6.99 sec) H2O_Hnopaw_pp.inp -14.67461500143813 OK ( 0.30 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 0.98 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 0.92 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 0.91 sec) H2O_Onopaw_gop.inp -17.10699808931148 OK ( 2.08 sec) Fe.inp -1169.32261586004461 OK ( 0.45 sec) H2O_constant_extpot_GAPW.inp -17.15693243216039 OK ( 2.24 sec) H2O_uniform_efield_GAPW.inp -17.15696477358603 OK ( 3.81 sec) O2_xas_beta_spin.inp -20.79715367779689 OK ( 3.55 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-gapw-4 (120 of 303) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-admm-4 (124 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 29.08 sec) Ar_2.inp -1055.79170847232922 OK ( 2.06 sec) Ar_3.inp -1055.30526447110992 OK ( 2.04 sec) Al_1_4.inp -8.27931596571894 OK ( 13.25 sec) H_sym.inp - OK ( 0.94 sec) cc1.inp -45.64761389790404 OK ( 13.27 sec) cc2.inp -46.03625569798452 OK ( 13.44 sec) C_bs.inp -11.26359819446578 OK ( 1.51 sec) C_band1.inp -45.08915810850809 OK ( 5.20 sec) C_band2.inp -45.08915810850807 OK ( 5.16 sec) C_band3.inp -45.08903830921205 OK ( 6.45 sec) ccn1.inp 12.8455 OK ( 4.60 sec) ccn2.inp 12.8456 OK ( 6.77 sec) ccn3.inp 3.7586 OK ( 2.27 sec) ccn4.inp 3.7586 OK ( 3.90 sec) cc2_lri.inp -55.63725191167818 OK ( 9.55 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-kp-2 (109 of 303) done in 132.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 2.42 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 1.09 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 2.38 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 2.13 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 1.28 sec) no-gapw-1.inp 0.158644E+04 OK ( 4.95 sec) no-gapw-2.inp 0.131706E+05 OK ( 1.69 sec) no-gapw-3.inp 0.131911E+05 OK ( 2.19 sec) no-gapw-4.inp 0.333318E+03 OK ( 4.40 sec) no-gapw-5.inp 0.163501E+05 OK ( 1.49 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 2.21 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 2.18 sec) no-gapw-1-distributed.inp 0.158656E+04 OK ( 5.08 sec) no-gapw-1-replicated.inp 0.158656E+04 OK ( 5.34 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 2.18 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 1.47 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 1.09 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 0.82 sec) no-gapw-gpw-1.inp 0.161859E+04 OK ( 1.15 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.46 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 1.86 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 1.49 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-nmr-6 (118 of 303) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-1-4 (125 of 303) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-hfx-ri (126 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557666877443 OK ( 5.19 sec) RI_MP2_H2O_MME.inp -17.054236987683787 OK ( 2.20 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399834589 OK ( 3.94 sec) RI_MP2_CH3.inp -7.284101370683140 OK ( 3.44 sec) RI_MP2_CH3_auto.inp -7.283986189880406 OK ( 3.62 sec) RI_MP2_H2O_svd.inp -17.049485626822698 OK ( 3.15 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ri-mp2 (122 of 303) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-almo-md (127 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 1.53 sec) MC_QS_restart.inp -51.34909000 OK ( 1.82 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 1.89 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 1.54 sec) GEMC_swap_box1.inp 0.55872200 OK ( 4.23 sec) canonical.inp 0.55333815 OK ( 0.20 sec) canonical_bias.inp 0.38566238 OK ( 0.47 sec) virial.inp -.723498E+03 OK ( 0.63 sec) hmc.inp -2.49775342 OK ( 11.76 sec) MC_QS_cluster.inp -123.50714373283506 OK ( 16.76 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/MC/regtest (121 of 303) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/SE/regtest-2-1 (128 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543724 OK ( 0.35 sec) geo_opt_cg_2pnt.inp -35.282422123859739 OK ( 0.36 sec) geo_opt_cg_fit.inp -35.282422125840149 OK ( 0.80 sec) geo_opt_cg_gold.inp -35.282422125930744 OK ( 0.74 sec) geo_opt_lbfgs.inp -35.282422125160892 OK ( 0.28 sec) cell_opt_direct_bfgs.inp -35.644084205321633 OK ( 0.73 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340697 OK ( 0.62 sec) cell_opt_direct_cg_gold.inp -35.644084195146768 OK ( 1.84 sec) cell_opt_direct_lbfgs.inp -35.644084204137521 OK ( 0.36 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653571 OK ( 2.40 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084152063684 OK ( 1.22 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203938796 OK ( 2.92 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084203883708 OK ( 2.21 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084191378965 OK ( 0.95 sec) cs_geo_opt_bfgs.inp -34.165775691654950 OK ( 0.49 sec) cs_geo_opt_cg_2pnt.inp -34.165775860241929 OK ( 0.43 sec) cs_geo_opt_cg_fit.inp -34.165775838192282 OK ( 1.08 sec) cs_geo_opt_cg_gold.inp -34.165775835825670 OK ( 0.94 sec) cs_geo_opt_lbfgs.inp -34.165775670048347 OK ( 0.21 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233519 OK ( 0.87 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049055 OK ( 0.52 sec) cs_cell_opt_direct_cg_gold.inp -34.187395869392105 OK ( 2.58 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212206 OK ( 0.23 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767862 OK ( 1.77 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395308413166 OK ( 0.78 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859427369 OK ( 1.60 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395865813883 OK ( 1.27 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395830808079 OK ( 0.94 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867265531 OK ( 0.36 sec) cell_sym_cubic.inp -129.122479134568692 OK ( 1.58 sec) cell_sym_hexagonal.inp -129.052065321708653 OK ( 1.94 sec) cell_sym_monoclinic.inp -129.286370322098890 OK ( 1.93 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702855726 OK ( 1.64 sec) cell_sym_none.inp -129.286370297497655 OK ( 1.96 sec) cell_sym_orthorhombic.inp -129.286369453780793 OK ( 1.59 sec) cell_sym_rhombohedral.inp -129.034371050830089 OK ( 1.46 sec) cell_sym_tetragonal_ab.inp -129.236924324707473 OK ( 1.47 sec) cell_sym_tetragonal_ac.inp -129.221951284729045 OK ( 1.66 sec) cell_sym_tetragonal_bc.inp -129.123186086819857 OK ( 1.44 sec) cell_sym_tetragonal.inp -129.236924336001636 OK ( 1.61 sec) cell_sym_triclinic.inp -129.286370336294169 OK ( 2.15 sec) cell_opt_constraint_none.inp -1210.562919202196781 OK ( 1.56 sec) cell_opt_constraint_xy.inp -1210.460826328565645 OK ( 1.68 sec) cell_opt_constraint_z.inp -1210.524637046906264 OK ( 1.20 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-opt (117 of 303) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-lrigpw-2 (129 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.02754472903291 OK ( 3.32 sec) argon06.inp -85.18920856558478 OK ( 1.88 sec) argon07.inp -85.02497817793925 OK ( 4.25 sec) argon08.inp -85.02306261372532 OK ( 3.98 sec) argon09.inp -85.02787775598856 OK ( 2.37 sec) argon10.inp -85.02786470427104 OK ( 2.31 sec) argon11.inp -84.67837136855215 OK ( 3.89 sec) argon12.inp -84.67843111945314 OK ( 5.19 sec) argon13.inp -84.81673425599627 OK ( 2.85 sec) argon14.inp -84.69943317947241 OK ( 1.79 sec) argon-beef.inp -42.46387625350557 OK ( 5.67 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.34 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 1.13 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 3.60 sec) dftd3bj_t4.inp -84.2983390350 OK ( 2.43 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-dft-vdw-corr-3 (123 of 303) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-pao-4 (130 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-gpw-1 Ar.inp -21.04944231395059 OK ( 0.44 sec) NO2_lsd.inp -41.80953286582598 OK ( 1.10 sec) Ar-2.inp -21.04944231395059 OK ( 0.51 sec) Ar-3.inp -21.04610871679243 OK ( 0.32 sec) H2O_tddfpt.inp - OK ( 7.47 sec) H2O-tddfpt-saop.inp -17.25120086999119 OK ( 16.43 sec) Ar-4.inp -21.02354170107191 OK ( 0.81 sec) Ar-5.inp -20.99356122928005 OK ( 0.39 sec) pyridine.inp -57.88808976772815 OK ( 0.86 sec) Ar-12.inp -20.98454527375587 OK ( 0.20 sec) Ar-6.inp -63.10192148105192 OK ( 0.27 sec) Ar-7.inp -63.10192148105187 OK ( 0.29 sec) Ar-8.inp -63.10192148105187 OK ( 0.33 sec) Ar-9.inp -63.29915444324033 OK ( 0.45 sec) Ar-10.inp -63.29916456439324 OK ( 0.39 sec) Ar-11.inp -63.29916456439325 OK ( 0.37 sec) Ar-13.inp -21.19887770475346 OK ( 0.75 sec) K2.inp -0.37652979317666 OK ( 0.62 sec) H2.inp -1.06345574964568 OK ( 0.24 sec) H2O-geoopt.inp -17.15265559026890 OK ( 1.01 sec) H2O-fixed.inp -17.15247383327702 OK ( 1.03 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.38 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.35 sec) H2-inpp.inp - OK ( 0.28 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.32 sec) core_pp_1.inp -17.06757316686474 OK ( 0.22 sec) core_pp_2.inp -16.52445511182577 OK ( 0.33 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.09 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.32 sec) Ar-fine-1.inp -21.10344502369166 OK ( 0.26 sec) H2O-none.inp -17.64549062000257 OK ( 0.16 sec) H2O-noheader.inp -17.64549062000257 OK ( 0.26 sec) h4.t1.inp -2.09271001057907 OK ( 0.26 sec) h4.t2.inp -1.16908577343929 OK ( 0.30 sec) h4.t3.inp -2.02728809228922 OK ( 0.29 sec) h4.t4.inp 2.20545334174387 OK ( 0.33 sec) h4.t5.inp -2.09271001057907 OK ( 0.25 sec) h2.t1.inp -1.13667556232085 OK ( 2.80 sec) h2.t2.inp -1.13667556232085 OK ( 2.62 sec) Li2-0-SCF-PBE.inp -3.49794779473645 OK ( 10.50 sec) Li2-1-nSCF-EV.inp -3.56444711606754 OK ( 0.45 sec) Li2-2-nSCF-EV93.inp -3.88884912686047 OK ( 0.51 sec) Li2-3-nSCF-EV93.inp 0.054496680776 OK ( 0.49 sec) Li2-4-nSCF-EV93.inp -0.128993904859 OK ( 0.44 sec) Ne_debug.inp -34.33457110264324 OK ( 2.50 sec) ghost_md.inp 0.00000000000000 OK ( 1.32 sec) hf.inp -19.51410572397499 OK ( 0.24 sec) He_PBE.inp -1.14398524502663 OK ( 0.59 sec) h2q.inp -0.76162210587785 OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-gpw-1 (119 of 303) done in 97.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/SE/regtest-3-4 (131 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525916 OK ( 3.17 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448825146 OK ( 2.80 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205541390 OK ( 2.32 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448825146 OK ( 2.41 sec) MD-1.inp -8.09070010110912 OK ( 9.66 sec) MD-2_OT.inp -8.08815690728561 OK ( 9.50 sec) MD-2_no_OT.inp -8.08817594713419 OK ( 9.12 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-admm-4 (124 of 303) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-pol (132 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845207359829 OK ( 8.05 sec) almo-md-full-x-then-scf.inp -136.986095054991722 OK ( 12.15 sec) almo-md-no-aspc.inp -136.473484272129696 OK ( 4.31 sec) xalmo-scf-md.inp -136.705599283542284 OK ( 8.21 sec) almo-md.inp -136.622582484212387 OK ( 4.63 sec) almo-md-wannier.inp -136.473478973446618 OK ( 3.29 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-almo-md (127 of 303) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-nmr-4 (133 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38600105444637 OK ( 6.62 sec) 2H2O_dpa_2.inp -34.38595233667511 OK ( 5.91 sec) 2H2O_dpa_3.inp -34.38555803493929 OK ( 6.68 sec) 2H2O_dpa_4.inp -34.32111672469986 OK ( 5.40 sec) 2H2O_dpa_5.inp -34.38555798546863 OK ( 8.35 sec) 2H2O_dpa_6.inp -34.32111661831678 OK ( 7.57 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-lrigpw-2 (129 of 303) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QMMM/QS/regtest-cdft (134 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 0.72 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818486 OK ( 3.14 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106187 OK ( 1.55 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 1.38 sec) multipole_dipole.dbg_f_real.inp -0.386351982869722 OK ( 1.19 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345783 OK ( 2.81 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 1.15 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 3.16 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621700 OK ( 2.78 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.39 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.25 sec) multipole_ch_dip.dbg_st.inp 0.000000013965 OK ( 1.66 sec) multipole_ch_dip_qu.dbg_st.inp 0.000000036253 OK ( 1.04 sec) multipole_ch_qu.dbg_st.inp 0.000000051375 OK ( 0.95 sec) multipole_charge.dbg_st.inp 0.000000001738 OK ( 0.30 sec) multipole_dip_qu.dbg_st.inp 0.000000032577 OK ( 0.95 sec) multipole_dipole.dbg_st.inp 0.000000010655 OK ( 1.52 sec) multipole_quadrupole.dbg_st.inp 0.000000057907 OK ( 2.04 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 1.07 sec) water_charge_array.inp -0.396436748361E-03 OK ( 1.03 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 0.92 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 0.84 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 1.31 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 1.27 sec) argon_atprop.inp -0.211229963864E+00 OK ( 1.38 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 1.76 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 2.78 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-1-4 (125 of 303) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-gw (135 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-hfx-ri H2O-hfx-coulomb.inp -75.93799524358063 OK ( 2.86 sec) H2O-hfx-identity.inp -75.70775582863916 OK ( 3.41 sec) H2O-hfx-periodic-ri-truncated.inp -66.83226303453111 OK ( 8.09 sec) H2O-hybrid-b3lyp.inp -76.15358900493825 OK ( 1.01 sec) CH-hfx-ri-mo.inp -37.91967383840002 OK ( 1.10 sec) CH-hfx-ri-rho.inp -38.26006228352595 OK ( 6.24 sec) CH3-ADMM.inp -7.36918928538458 OK ( 4.41 sec) CH3-hfx-converged.inp -7.21317273069573 OK ( 13.64 sec) Ne-hybrid-periodic-shortrange.inp -772.82989949215630 OK ( 16.14 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-hfx-ri (126 of 303) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ps-implicit-1-1 (136 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273364 OK ( 0.07 sec) c2h4.inp -311.78373390456738 OK ( 0.07 sec) ch2o.inp -475.58698781898664 OK ( 0.09 sec) ch4.inp -180.05471494670982 OK ( 0.07 sec) ch4-restart.inp -180.05471494670988 OK ( 0.03 sec) h2o.inp -348.56201315272000 OK ( 0.24 sec) h2o_lsd.inp -348.56201315083558 OK ( 0.43 sec) h2op.inp -325.35457974557698 OK ( 0.17 sec) hcn.inp -346.49686119222849 OK ( 0.08 sec) hf.inp -499.98506659307844 OK ( 0.31 sec) nh4.inp -256.98965446201566 OK ( 0.15 sec) st.inp -2068.33296097919401 OK ( 0.75 sec) ch4-ot.inp -180.05385433112977 OK ( 0.34 sec) h2o_lsd-ot.inp -348.56201309940337 OK ( 7.02 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509807 OK ( 0.44 sec) NO2-ROKS.inp -746.41195758854053 OK ( 0.45 sec) hf_z.inp -499.28113628477752 OK ( 0.34 sec) h2o_meta.inp -0.127588615393E+02 OK ( 3.44 sec) H2O-PDDG.inp -327.87747718063764 OK ( 0.07 sec) b2h6_pm6.inp -191.26932146375464 OK ( 0.30 sec) ch2o_pm6.inp -440.23051289700749 OK ( 0.32 sec) hcn_pm6.inp -314.52868313880816 OK ( 0.33 sec) md.inp -233.396761017515246 OK ( 2.19 sec) O2-ROKS-PM6.inp -580.14588779285600 OK ( 0.53 sec) hcl.inp -279.22122951626670 OK ( 3.83 sec) hcl_ot.inp -279.22471953349651 OK ( 14.32 sec) hcl_z.inp -279.21403016786422 OK ( 4.38 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/SE/regtest-2-1 (128 of 303) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-nmr-1 (137 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668848067 OK ( 5.17 sec) Al2O3.inp -202.455703790501275 OK ( 2.22 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 4.16 sec) Co_complex.inp -134.129933982077091 OK ( 1.15 sec) N3_rp_md.inp -270.165560049581813 OK ( 8.59 sec) N3_dp_md.inp -270.165693708853041 OK ( 8.31 sec) N3_rp_dp_md.inp -270.165612978419460 OK ( 9.24 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/SE/regtest-3-4 (131 of 303) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ot-1 (138 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005873 OK ( 6.92 sec) H2_dist_0.9_pao.inp -1.153696829899652 OK ( 7.75 sec) H2_dist_1.2_pao.inp -1.105593015895884 OK ( 6.42 sec) H2_dist_0.9_GP.inp -1.153605590905904 OK ( 0.38 sec) H2_dist_0.9_NN.inp -1.153602373737320 OK ( 2.74 sec) H2_dist_0.9_LAZY.inp -1.153510619364687 OK ( 0.46 sec) H2_GP_pot_checkforces.inp - OK ( 3.25 sec) H2_GP_overlap_checkforces.inp - OK ( 2.80 sec) H2_GP_r12_checkforces.inp - OK ( 3.18 sec) H2_LAZY_checkforces.inp - OK ( 2.85 sec) H2_NN_r12_checkforces.inp - OK ( 4.63 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-pao-4 (130 of 303) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-15 (139 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.11 sec) H2OandI-dangchang.inp -0.264972264736E+01 OK ( 8.13 sec) deca_cg.inp -0.710872118265618 OK ( 0.28 sec) deca_sc.inp -0.252779471272457 OK ( 0.35 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.04 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.07 sec) nacl_cg.inp -160.303854183954797 OK ( 1.49 sec) nacl_sc.inp -160.303854183864075 OK ( 2.44 sec) quartz_cg.inp 0.110910625643E+02 OK ( 13.99 sec) quartz_sc.inp 0.110910625668E+02 OK ( 13.59 sec) flibe.inp -0.117512040363E+01 OK ( 0.17 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) KCl.inp -24.179348645557013 OK ( 1.91 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-pol (132 of 303) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/SE/regtest (140 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725415657 OK ( 3.88 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726265901 OK ( 4.51 sec) Ar_mixed_cuboidal.inp -21.07447022552327 OK ( 8.27 sec) Ar_mixed_cylindrical.inp -21.07447169544875 OK ( 8.57 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467314 OK ( 1.08 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467313 OK ( 0.98 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550814 OK ( 2.56 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ps-implicit-1-1 (136 of 303) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-dft-vdw-corr-2 (141 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QMMM/QS/regtest-cdft HeH-water-noconstraint.inp -2.95332848940707 OK ( 3.35 sec) HeH-water-cdft-state-1.inp - OK ( 6.70 sec) HeH-water-cdft-state-2.inp - OK ( 5.33 sec) HeH-water-mixed-cdft-1.inp 0.318940758386 OK ( 2.45 sec) HeH-water-mixed-cdft-2.inp 0.318940758387 OK ( 2.99 sec) HeH-water-mixed-cdft-3.inp -2.564762048059019 OK ( 6.66 sec) HeH-water-mixed-cdft-4.inp -2.564762048091886 OK ( 7.91 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QMMM/QS/regtest-cdft (134 of 303) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-epr-1 (142 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 0.72 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 2.54 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 2.40 sec) o2-gapw-uks-1.inp 0.754575E+03 OK ( 5.82 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 0.63 sec) c2h2_list-1.inp 0.287950E+03 OK ( 3.26 sec) no_list-1.inp 0.539190E+03 OK ( 5.60 sec) h2o-no2-selected-states-1.inp 0.431547E+03 OK ( 4.12 sec) h2o-no2-selected-states-2.inp 0.323211E+03 OK ( 6.44 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 2.81 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 1.39 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 1.89 sec) o2-gapw-uks-restart-1.inp 0.754530E+03 OK ( 5.64 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-nmr-4 (133 of 303) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-lrigpw (143 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092199812564395 OK ( 2.69 sec) G0W0_H2O_PBE0_ADMM.inp -17.094819020855621 OK ( 3.52 sec) evGW_H2O_PBE.inp -17.052437673821036 OK ( 2.97 sec) evGW_H2O_PBE_Fermi_level_offset.inp -17.102203855190897 OK ( 5.48 sec) evGW_OH_PBE.inp -16.414920515696608 OK ( 3.91 sec) evGW_H2O_PBE_RI_HFX.inp -13.112474185070518 OK ( 2.01 sec) G0W0_H2O_PBE_periodic.inp -17.144843116447962 OK ( 9.41 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 1.78 sec) evGW_OH_PBE_svd.inp -16.414920515714108 OK ( 3.88 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.112474185085897 OK ( 2.31 sec) scGW0_H2O_PBE.inp -17.118441200805599 OK ( 2.64 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-gw (135 of 303) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-5 (144 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 2.26 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 1.92 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 2.86 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 2.04 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 1.51 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 2.65 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 2.45 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 2.40 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 2.75 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 2.43 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 2.01 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 2.73 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 2.31 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 2.20 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 7.78 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-nmr-1 (137 of 303) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/xTB/regtest-3 (145 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.32 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.26 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.44 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.40 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.36 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.39 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.37 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.39 sec) fixed_points.inp 17.200199874623529 OK ( 0.02 sec) mtd_test0.inp -0.752844452903E-02 OK ( 5.92 sec) mtd_test0_hill.inp -0.827793953455E-02 OK ( 6.13 sec) mtd_test0_cuthill.inp -0.876148634854E-02 OK ( 6.90 sec) mtd_test0_hillslow.inp -0.975271933344E-02 OK ( 5.92 sec) mtd_test0_cuthillslow.inp -0.980794744891E-02 OK ( 7.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-15 (139 of 303) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-6 (146 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731287969 OK ( 4.09 sec) H2_tz2p_lri_diag.inp -1.05776908393582 OK ( 1.42 sec) H2_tz2p_lri_ot.inp -1.10263848159806 OK ( 1.26 sec) O2_opt_lribas.inp 0.0001055025 OK ( 1.93 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 1.89 sec) O2_debug_ints.inp - OK ( 1.24 sec) H2O_lri_stress.inp -17.14960221355679 OK ( 1.45 sec) H2O_lri_inv_autoselect.inp -17.14529622380584 OK ( 0.75 sec) H2O_lri_shg.inp -10.25090613732516 OK ( 1.02 sec) H2O_lri_molopt.inp -17.16068993716129 OK ( 7.19 sec) H2O_lri_ppl.inp 0.00096169 OK ( 5.01 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-lrigpw (143 of 303) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-hybrid-4 (147 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.128170E-02 OK ( 6.96 sec) NO2-EPR-2.inp -0.142773E-02 OK ( 8.59 sec) NO2-EPR-3.inp -0.166564E-02 OK ( 8.67 sec) NO2-EPR-keys-1.inp -0.130768E-02 OK ( 6.22 sec) H2Om.inp -75.90112324269241 OK ( 3.76 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-epr-1 (142 of 303) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-mom-2 (148 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ot-1 H2O.inp -17.13993294347305 OK ( 0.97 sec) H2O-print.inp -17.13993294347304 OK ( 2.61 sec) H2O-OT-1.inp -17.13993288711866 OK ( 1.28 sec) H2O-OT-2.inp -17.13993271169253 OK ( 1.10 sec) H2O-OT-3.inp -17.14010565296122 OK ( 3.44 sec) H2O-OT-4.inp -17.13983663796183 OK ( 0.63 sec) H2O-OT-5.inp -17.14028120016571 OK ( 0.40 sec) H2O-OT-6.inp -17.14023441038940 OK ( 2.01 sec) H2-1.inp -0.81434928939889 OK ( 0.92 sec) H2-2.inp -0.80551808334122 OK ( 0.75 sec) H2-3.inp -0.81893458480540 OK ( 0.96 sec) Ar-14.inp -20.95260103651542 OK ( 0.23 sec) Ar-15.inp -20.94915328744441 OK ( 0.35 sec) Ar-16.inp -20.95260103651541 OK ( 0.24 sec) Ar-17.inp -20.94915310647809 OK ( 0.23 sec) Ar-18.inp -20.95260103651541 OK ( 0.20 sec) Ar-19.inp -20.94915329488925 OK ( 0.28 sec) Ar-20.inp -20.95260103651542 OK ( 0.28 sec) Ar-21.inp -20.94915329581158 OK ( 0.28 sec) H2O-7.inp -16.61131960956055 OK ( 0.33 sec) H2O-8.inp -16.81098263922690 OK ( 1.27 sec) H2O-9.inp -16.81101028393628 OK ( 0.78 sec) H2O-10.inp -16.81101154661030 OK ( 0.95 sec) H2O-OT-ASPC-1.inp -17.13993294752104 OK ( 1.84 sec) H2O-OT-ASPC-2.inp -17.13994191008364 OK ( 1.43 sec) H2O-OT-ASPC-3.inp -17.13994199189047 OK ( 1.96 sec) H2O-OT-ASPC-4.inp -17.13994198373828 OK ( 2.01 sec) H2O-OT-ASPC-5.inp -17.13993068768173 OK ( 1.09 sec) H2O-OT-ASPC-6.inp -17.13941008477993 OK ( 0.78 sec) H2O-bs_input.inp -17.13993294347305 OK ( 0.82 sec) H2O-broyden-1.inp -17.16150836032286 OK ( 1.87 sec) H2O-broyden-2.inp -17.16049547987249 OK ( 2.06 sec) H2O-inverse_up.inp -17.14017488222629 OK ( 1.65 sec) H2O-magnetic.inp 0.00000000 OK ( 0.69 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ot-1 (138 of 303) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-hfx-block (149 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 1.17 sec) dftd3_t5.inp -0.00012095226817 OK ( 1.18 sec) dftd3_t6.inp -84.2986351038 OK ( 2.40 sec) dftd3_t7.inp -84.2986244998 OK ( 2.28 sec) dftd3_t8.inp -0.00115782786021 OK ( 3.38 sec) dftd3_t9.inp -0.00115772641844 OK ( 1.27 sec) dftd3_t10.inp -0.00117296325816 OK ( 1.19 sec) dftd3_t11.inp -84.2986400085 OK ( 2.20 sec) dftd3_t12.inp -0.00117296325816 OK ( 1.32 sec) dftd3_t13.inp -0.00045037056834 OK ( 0.39 sec) dftd3_t14.inp -0.00022349123009 OK ( 0.46 sec) dftd3_t15.inp -0.00022349123009 OK ( 0.41 sec) dftd3_t16.inp -2.42360772711E-02 OK ( 1.40 sec) argon-vdW-DF1.inp -85.04054534692072 OK ( 0.95 sec) argon-vdW-DF2.inp -85.20254545254815 OK ( 0.91 sec) argon-vdW-DF-cx.inp -84.54205188165717 OK ( 0.83 sec) argon-vdW-DF1-C09.inp -84.50117957603224 OK ( 0.79 sec) argon-vdW-DF-optB88.inp -84.83650261177333 OK ( 1.38 sec) argon-vdW-DF-optPBE.inp -84.83934531955805 OK ( 1.41 sec) argon-vdW-DF2-b86r.inp -84.62927314675832 OK ( 0.76 sec) argon-vdW-DF-cx0p.inp -42.30332492815185 OK ( 3.64 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-dft-vdw-corr-2 (141 of 303) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ps-implicit-1-2 (150 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/xTB/regtest-3 NdF3.inp -16.30904020314353 OK ( 0.18 sec) h2o_rtp.inp -5.76549019124211 OK ( 3.22 sec) h2o_emd.inp -5.76683221354590 OK ( 2.90 sec) si8_wan.inp -14.36403406802525 OK ( 1.24 sec) si_kp.inp -14.75266668155258 OK ( 2.20 sec) tmol.inp -41.90853885813243 OK ( 0.66 sec) ch2o.inp -7.84456570305607 OK ( 0.27 sec) ch2o_print.inp -7.84456570305607 OK ( 0.27 sec) ch2o_cube.inp -7.84456570305608 OK ( 0.61 sec) ch2o_dens.inp -7.84456570305608 OK ( 1.00 sec) ch2o_loc.inp -13.55045387785833 OK ( 1.21 sec) ch2o_mos.inp -7.84456570305608 OK ( 0.56 sec) si_print.inp -14.75266668154357 OK ( 2.69 sec) si_band.inp -14.75266668154357 OK ( 2.01 sec) H2O-geo-pdos.inp -5.76984102056604 OK ( 0.28 sec) graphite-stm.inp -7.91352193418830 OK ( 1.89 sec) si_dos.inp -14.75266668154357 OK ( 2.03 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/xTB/regtest-3 (145 of 303) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-slab (151 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/SE/regtest H2O-MNDO.inp -351.41062851273364 OK ( 0.08 sec) c2h4.inp -311.78373390456738 OK ( 0.07 sec) ch2o.inp -475.58698781898784 OK ( 0.12 sec) ch4.inp -180.05471494670982 OK ( 0.07 sec) ch4-restart.inp -180.05471494670988 OK ( 0.03 sec) h2o.inp -348.56201315272006 OK ( 0.27 sec) h2o_lsd.inp -348.56201315083570 OK ( 0.44 sec) h2op.inp -325.35457974557698 OK ( 0.13 sec) hcn.inp -346.49686119222849 OK ( 0.08 sec) hf.inp -499.98506659307861 OK ( 0.30 sec) nh4.inp -256.98965446201606 OK ( 0.12 sec) st.inp -2068.33296096044796 OK ( 0.77 sec) ch4-ot.inp -180.05385433112977 OK ( 0.33 sec) h2o_lsd-ot.inp -348.56201309940326 OK ( 6.34 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509795 OK ( 0.35 sec) NO2-ROKS.inp -746.41195754911496 OK ( 0.47 sec) c2h4_rm1.inp -306.76506723638994 OK ( 0.09 sec) h2op_2.inp -329.25843415975851 OK ( 1.08 sec) h2po4.inp -2630.34613336633356 OK ( 3.64 sec) geom.inp -5484.98115383714230 OK ( 5.12 sec) b2h6_pm6.inp -191.26932146375387 OK ( 0.25 sec) ch2o_pm6.inp -440.23051289700942 OK ( 0.26 sec) hcn_pm6.inp -314.52868313880867 OK ( 0.25 sec) H2O-MNDOD.inp -351.41062850631863 OK ( 0.41 sec) hcl.inp -277.98253318495534 OK ( 0.06 sec) brcl.inp -421.70439235431598 OK ( 0.11 sec) sih_x.inp -96.26092844300443 OK ( 0.09 sec) sih_y.inp -96.26092844300445 OK ( 0.09 sec) tio.inp -349.24954119989428 OK ( 0.09 sec) tio_noheader.inp -349.24954119989428 OK ( 0.11 sec) H2O-MNDO-si.inp -351.41062850810096 OK ( 0.07 sec) H2O-MNDO-si-nc.inp -351.41062851273364 OK ( 0.05 sec) h2o_gks.inp -312.50238362395947 OK ( 0.06 sec) h2o_gks_p.inp -312.50255232278914 OK ( 1.39 sec) h2o_gks_e.inp -312.28506268668821 OK ( 1.12 sec) ice-ewald-mol.inp -2502.02061965270104 OK ( 0.40 sec) ice-ewald-nomol.inp -2502.02061965270241 OK ( 0.49 sec) ice-ewald-r_cut.inp -2502.01852258319195 OK ( 0.36 sec) dimer_atprop.inp -697.08211512091555 OK ( 1.48 sec) h2o_vib.inp 1922.908914 OK ( 3.03 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/SE/regtest (140 of 303) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-admm-1 (152 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 9.79 sec) JAC_us.inp -0.123302841454E+03 OK ( 9.54 sec) JAC_gen.inp -0.125331681881E+03 OK ( 10.03 sec) arginine.inp 0.109450724370E+00 OK ( 0.25 sec) arginine0.inp 0.115267385339E+00 OK ( 0.18 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.16 sec) water_reord.inp 0.183700943310E-02 OK ( 0.60 sec) phenobenz.inp 0.218738848257E+00 OK ( 0.42 sec) liquid.inp -0.857747949868E+02 OK ( 1.03 sec) wat125.inp -0.201482786158E+01 OK ( 0.43 sec) wat125_Tanneal.inp 125.766658 OK ( 0.40 sec) wat125_Tanneal_restart.inp 443.013117 OK ( 0.40 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 0.92 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.16 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.12 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.30 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 0.81 sec) acn-2.inp - OK ( 1.18 sec) H2OFe-5_75-2.inp - OK ( 0.45 sec) I3.inp 0.130398739829E+02 OK ( 0.18 sec) water_tip4p.inp -0.111390529409E-01 OK ( 1.42 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-5 (144 of 303) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-gpw-5 (153 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24968568154569 OK ( 4.82 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94939353581142 OK ( 4.75 sec) h2o_pbe0_admm-none_mom_s2.inp -16.86211842868138 OK ( 6.00 sec) h2o_pbe0_admm-none_t1.inp -16.96838171290686 OK ( 5.29 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87134031959952 OK ( 6.93 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-mom-2 (148 of 303) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-admm-3 (154 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797545 OK ( 4.32 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672460 OK ( 4.67 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209009 OK ( 5.72 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230253 OK ( 1.08 sec) Ar_neumann.inp -21.07453252008566 OK ( 8.48 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ps-implicit-1-2 (150 of 303) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-kind (155 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 1.14 sec) CH4-PBE0_TC.inp -7.94392207394987 OK ( 3.43 sec) CH3-PBE0_TC.inp -7.34351803811805 OK ( 4.04 sec) CH3-PBE0_TC_LRC.inp -7.35848767039025 OK ( 5.91 sec) CH4-PBE0_TC_LRC.inp -7.96099821193438 OK ( 4.58 sec) farming-1.inp - OK ( 8.05 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853358 OK ( 1.57 sec) Ne-periodic-shortrange.inp -772.98184640120985 OK ( 5.30 sec) wB97X-V.inp -1.11098988553847 OK ( 2.30 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-hybrid-4 (147 of 303) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-gapw-3 (156 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 1.15 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 0.65 sec) JAC_distr.inp -0.123353543684E+03 OK ( 11.08 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.24 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.10 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 0.76 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.38 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 3.40 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.57 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.21 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.08 sec) ethene_colv1_g.inp 0.646562668072E-02 OK ( 0.81 sec) ethene_colv2_g.inp 0.176743868463E-01 OK ( 0.68 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 0.71 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 0.64 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 0.62 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 0.64 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 0.67 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 0.63 sec) cubane_15.inp 0.1143720633 OK ( 0.41 sec) cubane_0.inp 0.1143720633 OK ( 0.36 sec) cf_genpot_debug.inp - OK ( 0.24 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 1.01 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 0.59 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.61 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.10 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.10 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.11 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.30 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.38 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.32 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.33 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.25 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-6 (146 of 303) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-dm-ls-scf-3 (157 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246287974 OK ( 4.23 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246287974 OK ( 3.89 sec) CH3-BP-NONE.inp -7.36784986947979 OK ( 4.15 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794172732 OK ( 4.46 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636702647 OK ( 3.30 sec) CH3-BP-NO_CORR_GAPW.inp -38.83705343348309 OK ( 5.73 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 4.85 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-admm-1 (152 of 303) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ps-implicit-2-3 (158 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104419151 OK ( 8.00 sec) H2-block-02.inp -5.92585104419151 OK ( 8.06 sec) H2-block-03.inp -5.92585104419151 OK ( 8.39 sec) H2-block-04.inp -5.92585104419151 OK ( 8.22 sec) H2-block-05.inp -6.05772455352532 OK ( 2.13 sec) H2-block-06.inp -5.79943194410817 OK ( 12.94 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-hfx-block (149 of 303) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-almo-1 (159 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74580826 OK ( 7.75 sec) hbn3_1h2o_ff_pyz.inp 29.69556150 OK ( 7.83 sec) hbn3_1h2o_dipcor_ff.inp 13.98211673 OK ( 7.76 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.14758046 OK ( 8.51 sec) hbn3_1h2o_ff_pyz_2dps.inp 29.86482812 OK ( 7.79 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-slab (151 of 303) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-admm-2 (160 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-gapw-3 CO.inp -113.27555193628888 OK ( 2.06 sec) CO_xastpxhh.inp -103.60211898341174 OK ( 5.81 sec) CO_xastpval.inp -113.27555193676123 OK ( 0.56 sec) CO_xastpxhh_loclist.inp -89.94440214383555 OK ( 1.36 sec) CO_xes_core1homo0.inp -112.77416154443731 OK ( 2.94 sec) CO_xes_core0.5.inp -103.51266887220307 OK ( 5.54 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-gapw-3 (156 of 303) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-admm-dm (161 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198516 OK ( 2.86 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522739 OK ( 2.79 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105874 OK ( 2.76 sec) CH4-BP-CAUCHY.inp -8.07859057522739 OK ( 2.49 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105874 OK ( 3.01 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554813 OK ( 3.18 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003347990 OK ( 3.44 sec) admm_dbcsr_thread_dist.inp -217.92584451513568 OK ( 8.57 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-admm-3 (154 of 303) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-5-vib (162 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-kind ch2o_1.inp -22.56644338703074 OK ( 0.45 sec) ch2o_2.inp -22.56644338703074 OK ( 0.47 sec) ch2o_3.inp -59.93603129436798 OK ( 0.49 sec) ch2o_4.inp -59.93603129436799 OK ( 0.38 sec) ch2o_5.inp -22.56644338703073 OK ( 0.43 sec) ch2o_6.inp -59.93603129436799 OK ( 0.51 sec) ch2o_7.inp -22.56644338703074 OK ( 0.46 sec) ch2o_8.inp -22.56644338703074 OK ( 0.36 sec) ch2o_9.inp -22.56644338703074 OK ( 0.30 sec) H2_upf.inp -1.13501864557506 OK ( 4.40 sec) H2O_upf.inp -17.11483001061725 OK ( 7.40 sec) CH2O_upf.inp -22.74204062491194 OK ( 9.99 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-kind (155 of 303) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-pexsi (163 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134670 OK ( 15.85 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400041636 OK ( 7.38 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ps-implicit-2-3 (158 of 303) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ot-2 (164 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300650717 OK ( 1.69 sec) si8_kerker.inp -31.15224294859117 OK ( 1.83 sec) si8_pulay.inp -31.16058546019449 OK ( 1.64 sec) si8_broy.inp -31.14863007620935 OK ( 1.75 sec) si8_pulay_md.inp -31.16148751713636 OK ( 6.21 sec) si8_pulay_skip.inp -31.16145405092690 OK ( 2.79 sec) si8_pulay_reduce.inp -31.16058546019465 OK ( 1.77 sec) si8_pulay_restore.inp -31.16058546019386 OK ( 1.68 sec) si8_pulay_inverse.inp -31.16058546019443 OK ( 1.79 sec) si8_pulay_inv_dbcsr.inp -31.16058546018939 OK ( 2.07 sec) si8_pulay_off.inp -33.01431207828363 OK ( 1.65 sec) si8_pmix_nosmear_mocubes.inp -31.18760296986722 OK ( 1.89 sec) si8_pulay_mocubes.inp -31.16058546019465 OK ( 1.91 sec) si7c_kerker_test4.inp -32.89224024014216 OK ( 2.12 sec) si7c_kerker_test4_nopmix.inp -32.96309487122834 OK ( 2.23 sec) si7c_pulay_gapw.inp -32.83223837803978 OK ( 2.56 sec) si7c_broy_gapw.inp -32.75458171207598 OK ( 3.28 sec) si7c_broy_gapw_a04_atomic.inp -32.84004749683222 OK ( 3.75 sec) si7c_broy_gapw_a04_restart.inp -32.70494373739010 OK ( 0.83 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168873962 OK ( 3.88 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-gpw-5 (153 of 303) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-7-2 (165 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246287975 OK ( 4.55 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080371464 OK ( 4.65 sec) CH3-BP-CAUCHY.inp -7.36936246287974 OK ( 4.47 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080371464 OK ( 4.87 sec) CH4-BP-MO_DIAG.inp -8.07859057522739 OK ( 2.68 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522739 OK ( 2.88 sec) CH4-BP-NONE.inp -8.07630758920420 OK ( 2.55 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-admm-2 (160 of 303) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-sparsity (166 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-almo-1 almo-x.inp -137.653122943851059 OK ( 2.18 sec) almo-guess.inp -137.653042892989532 OK ( 5.24 sec) almo-scf.inp -137.652214083398292 OK ( 4.93 sec) almo-d.inp -85.963944792928302 OK ( 9.94 sec) almo-fullx.inp -137.653899517159942 OK ( 2.60 sec) almo-fullx-then-scf.inp -137.653043387279268 OK ( 3.62 sec) almo-then-wannier.inp -137.653091045566271 OK ( 2.67 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-almo-1 (159 of 303) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-polar (167 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245523578 OK ( 6.00 sec) CH3-BP-NONE_DM.inp -7.36784986947979 OK ( 4.12 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787149080 OK ( 4.88 sec) CH4-BP-NONE_DM.inp -8.07630758920439 OK ( 2.68 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364825 OK ( 3.03 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448825146 OK ( 2.48 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554813 OK ( 3.15 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-admm-dm (161 of 303) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/SE/regtest-4 (168 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.16 sec) wat_freq_norot.inp 1736.710173 OK ( 0.14 sec) wat_freq_freeze.inp -37.593284 OK ( 0.12 sec) wat_mode_sel.inp - OK ( 0.12 sec) wat_mode_sel_range.inp - OK ( 0.13 sec) wat_md_vib_init.inp 165.643771 OK ( 0.09 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.55 sec) N3dye_geoopt.inp 0.5616272352 OK ( 13.07 sec) N3dye_vib_bfgs.inp 1503.829085 OK ( 2.08 sec) N3dye_vib_bfgs2.inp 1721.151827 OK ( 0.80 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 0.85 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 0.80 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.20 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 0.82 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.22 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-5-vib (162 of 303) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-nonortho (169 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-pexsi test_pexsi_md.inp -17.161733577340538 OK ( 8.45 sec) test_pexsi.inp -103.006481136747908 OK ( 4.82 sec) test_entropic_pexsi.inp -31.161826985128133 OK ( 11.47 sec) rho_mixing_pexsi.inp -43.839713739185960 OK ( 18.29 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-pexsi (163 of 303) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-hybrid-3 (170 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-polar h2o_LRraman.inp 0.006125121412 OK ( 0.46 sec) h2o_LRraman_loc.inp 0.009153812508 OK ( 6.74 sec) h2o_LRraman_noort.inp 0.023303680948 OK ( 1.28 sec) H2O_md_polar.inp 0.614441253833 OK ( 7.51 sec) xTB_LRraman.inp 0.804852847403 OK ( 0.18 sec) xTB_LRraman_loc.inp 0.804852847403 OK ( 0.24 sec) h2o_LRraman_LRI.inp 0.004262346220 OK ( 2.71 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-polar (167 of 303) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-almo-trustr (171 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 0.37 sec) H2O-32-dftb-ls-8.inp -65.156509052448342 OK ( 0.43 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112366 OK ( 0.36 sec) H2_curvy-1.inp -27.808687287777062 OK ( 1.06 sec) H2_curvy-2.inp -27.808687287777062 OK ( 3.24 sec) H2_curvy-3.inp -27.808687287777062 OK ( 1.50 sec) H2O-chebyshev-01.inp -32.574187281046818 OK ( 1.27 sec) H2O-ewindow-01.inp -17.178459065026125 OK ( 5.66 sec) H2O-dft-ecube.inp -51.496123149381418 OK ( 3.97 sec) H2O-dipole.inp 0.48621123 OK ( 2.41 sec) H2O-restart-write.inp -51.496123149381440 OK ( 2.58 sec) H2O-restart-read.inp -51.496123418414129 OK ( 1.13 sec) H2O-restart-read-curvy.inp -51.496124073690829 OK ( 1.49 sec) H2O-curvy-prop.inp -17.163926787927810 OK ( 2.58 sec) H2O-dftb-tc2-1.inp -65.156509348969877 OK ( 0.30 sec) H2O-dftb-tc2-2.inp -65.156509348964889 OK ( 0.38 sec) ch4_DIIS-TRS4.inp -7.995026750654220 OK ( 0.54 sec) cho_DIIS-TRS4.inp -22.137028020221504 OK ( 1.00 sec) C_TRS4.inp -5.308647896863420 OK ( 30.11 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-dm-ls-scf-3 (157 of 303) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-gpw-6-2 (172 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587665 OK ( 1.00 sec) Ar-ref-2.inp -42.09263109461518 OK ( 1.12 sec) Ar-ref-3.inp -42.11488990470019 OK ( 5.06 sec) Ar-ref-4.inp -42.28547136845753 OK ( 6.38 sec) Ar-ref-5.inp -42.11488990470018 OK ( 2.88 sec) Ar-ref-6.inp -42.28547136845754 OK ( 3.42 sec) Ar-ref-7.inp -42.28547136845756 OK ( 3.44 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-sparsity (166 of 303) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-md-extrap (173 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/SE/regtest-4 4ring1.inp -596.99320489832598 OK ( 2.57 sec) 4ring2.inp -596.99253725862809 OK ( 2.56 sec) 5ring1.inp -747.21035426293361 OK ( 2.27 sec) 5ring2.inp -747.21035426293361 OK ( 2.51 sec) 5ring3.inp -747.20965558442651 OK ( 2.32 sec) 6ring1.inp -896.90110401255595 OK ( 2.35 sec) 6ring2.inp -896.90118006227021 OK ( 2.47 sec) 6ring3.inp -896.90058084917689 OK ( 2.30 sec) 6ring4.inp -896.90057395784766 OK ( 1.97 sec) 6ring5.inp -896.90289382793344 OK ( 2.44 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/SE/regtest-4 (168 of 303) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-gpw-2-2 (174 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ot-2 N3-1.inp -29.59821176167798 OK ( 0.35 sec) N3-2.inp -29.65932125325843 OK ( 1.38 sec) N3-3.inp -29.49104040675004 OK ( 1.39 sec) N3-4.inp -29.21393266856246 OK ( 1.36 sec) N3-5.inp -29.50636857424733 OK ( 2.35 sec) N3-6.inp -29.47155900771892 OK ( 1.39 sec) N3-7.inp -29.34245996475449 OK ( 1.53 sec) N3-8.inp -27.49588880549845 OK ( 0.87 sec) N3-9.inp -29.51855088296930 OK ( 0.82 sec) N3-10.inp -29.76885496566434 OK ( 0.66 sec) H2O-sic-ad-1.inp -16.09479367271415 OK ( 0.35 sec) H2O-sic-ad-2.inp -16.19211475613392 OK ( 0.56 sec) H-1.inp -0.48747822927140 OK ( 0.28 sec) H-2.inp -0.48747588716604 OK ( 0.23 sec) H2O-1.inp -15.42239209735920 OK ( 0.24 sec) H2O.inp -17.16150637179270 OK ( 1.06 sec) H2O-dist-1.inp -34.28553811389267 OK ( 0.45 sec) H2O-dist-2.inp -34.28553811389266 OK ( 0.43 sec) H2O-dist-3.inp -34.28553811389267 OK ( 0.45 sec) H2O-dist-4.inp -34.28553811389267 OK ( 0.38 sec) H2O-dist-8.inp -33.47012389900991 OK ( 0.20 sec) H2_trip.inp -0.71619563505473 OK ( 0.50 sec) C-sic-1.inp -5.25260234791278 OK ( 1.22 sec) C-sic-2.inp -5.28420620593517 OK ( 0.77 sec) C_ot.inp -5.33746454516257 OK ( 0.43 sec) C_fermi.inp -5.34109284627946 OK ( 0.44 sec) Al_fermi.inp -8.17296838715155 OK ( 1.23 sec) H2O-plan-2.inp - OK ( 1.30 sec) H2O-plan-3.inp - OK ( 3.83 sec) H2O-broy.inp -15.92280592863549 OK ( 0.47 sec) H2O-dist-17.inp -33.47012389900991 OK ( 0.24 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ot-2 (164 of 303) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/LIBTEST (175 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-nonortho graphite.inp -0.195249325159E+02 OK ( 0.78 sec) graphite2.inp -0.197272966918E+02 OK ( 0.87 sec) graphite3.inp -0.195249325164E+02 OK ( 0.87 sec) graphite-stm.inp - OK ( 6.71 sec) graphite-lumo.inp -15.517030 OK ( 1.72 sec) graph_b111.inp 2.15956187930E+01 OK ( 6.97 sec) graph_b111_gapw.inp 1.70660769659E+01 OK ( 9.83 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-nonortho (169 of 303) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-rtp-2 (176 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223382 OK ( 3.59 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401854 OK ( 2.12 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312668 OK ( 2.18 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702044 OK ( 4.59 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245475014 OK ( 1.75 sec) Li-hybrid-MCY3.inp -7.46323602712950 OK ( 6.61 sec) Ne-hybrid-MCY3.inp -128.86159937472289 OK ( 2.77 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-hybrid-3 (170 of 303) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-hfx-stress (177 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249670 OK ( 5.07 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698960 OK ( 5.06 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272434 OK ( 5.04 sec) si8_noort_broy_wc_direct_ene.inp 555.1771782436 OK ( 5.24 sec) si8_lsd_broy_stm.inp -30.92831595126391 OK ( 2.83 sec) si8_lsd_broy_wc_ene.inp 1440.4655687447 OK ( 2.55 sec) si8_lsd_broy_wc.inp 2032.3788443626 OK ( 2.54 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-gpw-6-2 (172 of 303) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-3 (178 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-md-extrap extrap-1.inp -34.29743922021756 OK ( 0.99 sec) extrap-2.inp -34.29743946996328 OK ( 1.11 sec) extrap-3.inp -34.29743946992826 OK ( 1.01 sec) extrap-4.inp -23.96820620700139 OK ( 1.27 sec) extrap-5.inp -34.29743946992826 OK ( 1.11 sec) extrap-6.inp -34.29743970376205 OK ( 1.06 sec) extrap-7.inp -24.76638357918691 OK ( 1.25 sec) extrap-8.inp -34.29743792263582 OK ( 0.90 sec) extrap-9.inp -34.29743942804507 OK ( 1.13 sec) extrap-10.inp -34.29743946992825 OK ( 1.07 sec) extrap-1-far.inp -34.03789069166128 OK ( 0.94 sec) extrap-2-far.inp -34.03789067208658 OK ( 0.89 sec) extrap-3-far.inp -34.03789067213826 OK ( 0.90 sec) extrap-4-far.inp -34.03789067214940 OK ( 0.91 sec) extrap-5-far.inp -34.03789067213826 OK ( 0.86 sec) extrap-6-far.inp -34.03789055570317 OK ( 0.96 sec) extrap-7-far.inp -34.03789064672532 OK ( 1.18 sec) extrap-8-far.inp -34.03789067213741 OK ( 0.94 sec) extrap-9-far.inp -34.03789088339508 OK ( 1.15 sec) extrap-10-far.inp -34.03789067213826 OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-md-extrap (173 of 303) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-dm-ls-scf-1 (179 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674842984 OK ( 2.94 sec) H2O-meta.inp -17.16168353866056 OK ( 2.63 sec) H2O-meta_res0.inp -17.16173774136891 OK ( 1.28 sec) H2O-meta_res1.inp -17.16200759021129 OK ( 0.78 sec) H2O-meta_res2.inp -17.16019189141385 OK ( 1.84 sec) H2O-meta_res3.inp -17.16211383662709 OK ( 1.73 sec) H2O-tpss.inp -34.47564039700951 OK ( 1.10 sec) H2O-tpss_new.inp -34.47564039700951 OK ( 1.07 sec) farming.inp - OK ( 2.20 sec) H2O-meta_coord.inp -0.171568202245E+02 OK ( 2.94 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 1.71 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 1.63 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-gpw-2-2 (174 of 303) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QMMM/QS/regtest-2-erf (180 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-almo-trustr BN-cg.inp -101.701385725784462 OK ( 5.11 sec) FHchain-dogleg.inp -99.282984855903322 OK ( 18.43 sec) water-ionic-md-cauchy.inp -33.942337065602494 OK ( 3.61 sec) ice-block-diag-trustr.inp -137.557304501045223 OK ( 10.14 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-almo-trustr (171 of 303) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-nmr-5 (181 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420388 OK ( 0.18 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482422988 OK ( 0.22 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549238 OK ( 0.29 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310711 OK ( 0.33 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672387 OK ( 0.42 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547741809 OK ( 0.38 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333243 OK ( 0.39 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839964 OK ( 0.42 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699593 OK ( 0.52 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184935062 OK ( 0.47 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535751 OK ( 0.28 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410261 OK ( 0.28 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843813 OK ( 0.42 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997892 OK ( 0.31 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055707 OK ( 0.40 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735594 OK ( 0.38 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515105977 OK ( 0.48 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522574 OK ( 0.52 sec) UO2-switch2binary_restart-1.inp -77.426302152735047 OK ( 0.48 sec) UO2-switch2binary_restart-2.inp -77.379440574247937 OK ( 0.47 sec) UO2-switch2binary_restart-3.inp -77.372160495540086 OK ( 0.47 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184137358978 OK ( 0.44 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600962788167 OK ( 0.39 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969918737873 OK ( 0.61 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440298183958191 OK ( 0.91 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246616984 OK ( 0.91 sec) UO2-2x2x2-genpot_units.inp -77.461096432231145 OK ( 0.56 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232794 OK ( 0.27 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309457 OK ( 0.49 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722188 OK ( 0.45 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219966 OK ( 0.77 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455317 OK ( 0.33 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101333 OK ( 0.55 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618425 OK ( 0.40 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020459894 OK ( 0.85 sec) UO2-2x2x2-cascade-1.inp -77.223324647988306 OK ( 2.07 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455317 OK ( 0.36 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043114780 OK ( 0.41 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089567 OK ( 0.35 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549238 OK ( 0.32 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266393 OK ( 0.35 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972895 OK ( 0.33 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232780 OK ( 0.34 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377197 OK ( 0.31 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543715 OK ( 0.37 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549266 OK ( 0.34 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915521 OK ( 0.34 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499345 OK ( 0.36 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070552 OK ( 0.51 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774068164 OK ( 0.22 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070481 OK ( 0.21 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827853882 OK ( 1.46 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827841262 OK ( 0.21 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827855217 OK ( 0.17 sec) UO2-4x4x4-fixd.inp -619.588154772237658 OK ( 0.74 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 0.88 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 0.88 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 1.11 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 0.67 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-7-2 (165 of 303) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-hole-funct (182 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 1.09 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 1.56 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 1.09 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 1.07 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 1.06 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 1.18 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 0.64 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 0.99 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 0.39 sec) H2-rtp-efield.inp -0.82968796540245 OK ( 1.40 sec) H2-emd-efield.inp -0.894866854824E+00 OK ( 2.13 sec) H2-emd-efield-ramp.inp -0.886674608727E+00 OK ( 2.26 sec) H2-emd-efield-custom.inp -0.902238072012E+00 OK ( 2.02 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349550 OK ( 0.90 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701467429 OK ( 3.03 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-rtp-2 (176 of 303) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-sccs-1 (183 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679317E+00 OK ( 8.90 sec) ch3.inp 2.83902802002E+01 OK ( 4.66 sec) ch4-admm.inp -7.10694294087E+00 OK ( 6.54 sec) h2o.inp 1.26297506426E+01 OK ( 3.46 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-hfx-stress (177 of 303) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-bs (184 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913408233 OK ( 6.14 sec) H2O_sccs_td_cd5_fg.inp -17.23638536606652 OK ( 7.73 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-sccs-1 (183 of 303) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-tddfpt (185 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/LIBTEST test_01.inp - OK ( 5.87 sec) test_02.inp - OK ( 0.76 sec) test_pw.inp - OK ( 0.16 sec) test_pw_02.inp - OK ( 0.04 sec) test_pw_03.inp - OK ( 0.02 sec) test_pw_04.inp - OK ( 8.02 sec) test_pw_05.inp - OK ( 0.02 sec) test_cp_fm_gemm_01.inp - OK ( 0.79 sec) test_cp_fm_gemm_02.inp - OK ( 0.85 sec) eig.inp - OK ( 0.04 sec) dbcsr_mm_blas.inp - OK ( 0.04 sec) dbcsr_multistack.inp - OK ( 0.15 sec) dbcsr_types.inp - OK ( 0.13 sec) dbcsr_blocks_01.inp 20978908949.261909 OK ( 0.22 sec) dbcsr_blocks_02.inp 21229174127.238155 OK ( 0.19 sec) dbcsr_blocks_03.inp 21561533688.640671 OK ( 0.18 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.17 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.17 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.10 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.09 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.11 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.09 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.12 sec) dbcsr_io_1.inp - OK ( 0.06 sec) dbcsr_order_N.inp 1910924.8949438382 OK ( 2.60 sec) test_eri_mme_accuracy.inp - OK ( 0.85 sec) test_eri_mme_accuracy_longrange.inp - OK ( 0.93 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 0.51 sec) test_eri_mme_performance.inp - OK ( 2.34 sec) test_minimax.inp - OK ( 0.73 sec) test_shg_integrals_01.inp - OK ( 1.96 sec) test_shg_integrals_02.inp - OK ( 0.63 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/LIBTEST (175 of 303) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QMMM/QS/regtest-3 (186 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796693 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061196072 OK ( 0.22 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560862246 OK ( 0.22 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633919 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602230405 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653665 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584685 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178601 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069126082 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474165068 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340555362 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093564 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456139047 OK ( 0.56 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773841 OK ( 1.54 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146546 OK ( 1.70 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718382167 OK ( 1.88 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753631511 OK ( 2.60 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QMMM/QS/regtest-2-erf (180 of 303) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-sccs-3 (187 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 2.47 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 2.49 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 1.88 sec) o2-gapw-uks-1.inp 0.754575E+03 OK ( 5.86 sec) o2-gapw-uks-3.inp 0.106833E+04 OK ( 6.17 sec) o2-gapw-uks-4.inp 0.766987E+03 OK ( 4.46 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-nmr-5 (181 of 303) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/ATOM/regtest-1 (188 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055041120 OK ( 0.70 sec) H2-big-2.inp -27.808422055528236 OK ( 0.77 sec) H2-big-3.inp -27.808586398678827 OK ( 0.80 sec) H2-big-4.inp -27.808505168773863 OK ( 0.81 sec) H2-big-5.inp -18.233645147453629 OK ( 0.35 sec) H2-big-6.inp -18.233645147453629 OK ( 0.34 sec) H2-big-7.inp -27.808422055041113 OK ( 1.43 sec) H2-big-8.inp -27.808422055041120 OK ( 1.45 sec) H2-big-9.inp -27.808395635731443 OK ( 0.76 sec) H2-big-10.inp -27.861568697255873 OK ( 3.21 sec) H2-big-11.inp -27.861589690241285 OK ( 6.17 sec) H2-big-12.inp -27.808422055041127 OK ( 0.87 sec) H2O-32-se-ls-2.inp -91.844809918117363 OK ( 1.51 sec) H2-big-nimages.inp -27.808422055041120 OK ( 0.87 sec) H2O-32-dftb-ls-2.inp -32.574187281046818 OK ( 0.35 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537347 OK ( 1.09 sec) H2O-32-dftb-ls-3.inp -65.156508566365304 OK ( 0.38 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-dm-ls-scf-1 (179 of 303) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ri-laplace-mp2 (189 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931274 OK ( 2.55 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832584 OK ( 3.20 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710762994 OK ( 0.69 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850057247 OK ( 0.58 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290241284 OK ( 0.27 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605729863 OK ( 1.51 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854822981 OK ( 0.56 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835313 OK ( 3.03 sec) CH_GV09_1.0.inp -4.43307760722472 OK ( 5.27 sec) H2O_GV09_1.0.inp -13.36025091212545 OK ( 5.89 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-hole-funct (182 of 303) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/NNP/regtest-1 (190 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.12 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.21 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.16 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.44 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.13 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.20 sec) al2o3.inp -0.281494799779E+03 OK ( 0.78 sec) al2o3-res.inp -0.281518554272E+03 OK ( 1.52 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.37 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.37 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.48 sec) nh3_dist_npt.inp -0.612567549413E+00 OK ( 0.32 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.27 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.36 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.35 sec) cu_eam_3.inp -0.089118611086518 OK ( 3.20 sec) NaCl.inp -0.754271873807E+02 OK ( 0.43 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.26 sec) water_2_TS.inp -0.0007023080 OK ( 1.85 sec) water_2_TS_CG.inp -0.0034700359 OK ( 4.29 sec) argon.inp -0.0001787063 OK ( 2.71 sec) 2d_pot.inp -0.3565450054 OK ( 0.07 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.47 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.43 sec) ace_ala_nme-amber.inp -0.1090707150 OK ( 0.08 sec) agpt.inp -0.292077327941E+01 OK ( 0.72 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.16 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.04 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-2021-10-23_19-40-53/tests/Fist/regtest-3 (178 of 303) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-gpw-7 (191 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665380048716 OK ( 6.31 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239110423 OK ( 7.68 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-sccs-3 (187 of 303) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-1-3 (192 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833862587 OK ( 4.21 sec) cu2cl6_m3_std.inp -169.43148332680823 OK ( 5.02 sec) cu2cl6_m1_clp6cud9.inp -183.98920658851335 OK ( 4.60 sec) cu2cl6_m3_clp6cud9.inp -183.76051965980270 OK ( 4.25 sec) o2.inp -31.67129696553390 OK ( 5.81 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-bs (184 of 303) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-stress (193 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 0.76 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 0.67 sec) NO_tddfpt-s-1.inp 0.348494E+00 OK ( 3.04 sec) NO_tddfpt-t-1.inp 0.359779E+00 OK ( 2.87 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 0.71 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 0.84 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 3.18 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 0.73 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 0.87 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 1.92 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 3.05 sec) H2O_tddfpt_NTO.inp 0.551476E+00 OK ( 1.37 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-tddfpt (185 of 303) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QMMM/QS/regtest-2-swave (194 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920483270 OK ( 4.06 sec) RI_laplace_MP2_CH3.inp -7.261764758835880 OK ( 5.00 sec) RI_laplace_MP2_CH3_svd.inp -7.261764758835882 OK ( 5.31 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ri-laplace-mp2 (189 of 303) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-cdft-4-3 (195 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166137044 OK ( 0.46 sec) C4H10-qmmm-gauss-1.inp -27.99615935897712 OK ( 0.41 sec) C4H10-qmmm-gauss-2.inp -14.5644203760 OK ( 0.53 sec) C4H10-qmmm-gauss-3.inp -16.28646466174784 OK ( 1.07 sec) C4H10-qmmm-gauss-4.inp -14.20640099562941 OK ( 0.96 sec) C4H10-qmmm-gauss-5.inp -14.20640099562942 OK ( 0.96 sec) C4H10-qmmm-gauss-6.inp -14.20640099562924 OK ( 1.00 sec) C4H10-qmmm-gauss-7.inp -14.93841856836993 OK ( 0.97 sec) C4H10-qmmm-gauss-9.inp -14.5593809076 OK ( 0.54 sec) C4H10-qmmm-gauss-10.inp -58.7819435511 OK ( 0.66 sec) C4H10-qmmm-gauss-11.inp -69.4186451942 OK ( 1.35 sec) C11H24-qmmm-gauss-0.inp -27.4305594836 OK ( 1.07 sec) sio2-qmmm-gauss-1.inp -487.25602648630149 OK ( 0.97 sec) sio2-qmmm-gauss-2.inp -487.31898448582200 OK ( 1.03 sec) sio2-qmmm-gauss-3.inp -488.02714102063828 OK ( 0.61 sec) constr.inp -28.2314151411 OK ( 2.13 sec) C4H10-qmmm-gauss-12.inp -14.20640099562917 OK ( 0.92 sec) constr_hb_mm.inp -30.72831524249530 OK ( 1.54 sec) constr_hb_qm.inp -30.55019251858208 OK ( 1.54 sec) water_3_dist.inp -0.171314409828E+02 OK ( 0.74 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QMMM/QS/regtest-3 (186 of 303) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-cdft-3 (196 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.43216316856E-02 OK ( 1.45 sec) LiH-stress-lda-uks.inp -5.41331233591E-02 OK ( 2.15 sec) LiH-stress-pbe-rks.inp 3.10592428841E-01 OK ( 1.78 sec) LiH-stress-pbe-uks.inp 1.15090744258E-01 OK ( 3.29 sec) SiC-stress-pbe-nlcc.inp -1.84632367133E+01 OK ( 1.42 sec) SiC-stress-tpss.inp 1.33145056114E+00 OK ( 8.40 sec) LiH-stress-pbe-uks-vdW.inp -2.66523490021E-01 OK ( 3.38 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-stress (193 of 303) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-4 (197 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216400331 OK ( 1.93 sec) si8_broy_kry.inp -31.06534449815477 OK ( 3.43 sec) si8_broy_kry_r.inp -31.06537126808359 OK ( 7.50 sec) H2O-meta-mindisp.inp -0.171442928645E+02 OK ( 2.82 sec) H2O-meta-mindisp2.inp -0.171500041401E+02 OK ( 2.74 sec) si8_broy_lsd.inp -31.14863007679917 OK ( 2.96 sec) md-01.inp -0.116386167908E+01 OK ( 3.03 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-gpw-7 (191 of 303) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-1-2 (198 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130710 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329913 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208430420 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743670 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733719 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918724426 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301943 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786991167 OK ( 0.21 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974591 OK ( 0.22 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888607 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760651 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635717048 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153532483 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491836 OK ( 0.43 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954617379 OK ( 0.46 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259602525 OK ( 0.68 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799582 OK ( 3.77 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QMMM/QS/regtest-2-swave (194 of 303) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ri-laplace-mp2-cubic (199 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615065 OK ( 1.28 sec) HeH-cdft-newton-fd1.inp -2.432124886250704 OK ( 4.18 sec) HeH-cdft-md-newton-1-1.inp -2.438122049268314 OK ( 2.54 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661477685 OK ( 2.94 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661477770 OK ( 3.02 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966301816 OK ( 3.02 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-cdft-4-3 (195 of 303) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QMMM/QS/regtest-image (200 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/NNP/regtest-1 H2O-64_NNP_MD.inp 0.375124218267E+04 OK ( 3.42 sec) H2O_C-NNP_MD.inp 0.586488095231E+02 OK ( 0.25 sec) H2O-64_C-NNP_MD.inp 0.375124235844E+04 OK ( 3.56 sec) H2O-64_C-NNP_MD-NpT-numeric.inp 0.375124841615E+04 OK ( 19.01 sec) H2O-64_C-NNP_biased_MD.inp 0.375124232248E+04 OK ( 3.66 sec) H2O-64_C-NNP_biased_MD_restart.inp 0.375124124406E+04 OK ( 3.64 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/NNP/regtest-1 (190 of 303) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-gpw-6-4 (201 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.33 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.46 sec) H+.inp 0.016349647995117 OK ( 0.23 sec) ef.inp 0.000237442973528 OK ( 0.02 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.15 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.07 sec) multipole_charge.inp -15.287642442896628 OK ( 0.04 sec) multipole_charge_check.inp -15.287641646632425 OK ( 0.04 sec) multipole_charge2.inp 6.596674009793626 OK ( 0.01 sec) multipole_charge3.inp 2.733060249900690 OK ( 0.01 sec) multipole_charge_dipole.inp -0.075070707584016 OK ( 0.01 sec) multipole_charge_quadrupole.inp -0.075069611498002 OK ( 0.02 sec) multipole_dipole.inp -0.010818588952921 OK ( 0.01 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 ( 0.02 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 1.87 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 1.28 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855519 OK ( 1.13 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717476 OK ( 2.69 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400946 OK ( 0.61 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 0.69 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783028 OK ( 2.61 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514105129 OK ( 1.90 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.17 sec) multipole_charge.dbg_f_real.inp -0.445548301020569 OK ( 1.11 sec) multipole_charge.dbg_f_rec.inp -0.448621623307338 OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-1-3 (192 of 303) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-mp2-4 (202 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-cdft-3 HeH-noconstraint.inp -3.01067446615065 OK ( 1.25 sec) HeH-cdft-state-1.inp 0.048406444534 OK ( 1.66 sec) HeH-cdft-state-2.inp 1.819391902441 OK ( 1.67 sec) HeH-mixed-cdft-1.inp 509.054275707704 OK ( 0.33 sec) HeH-mixed-cdft-2.inp 509.054275707705 OK ( 0.32 sec) HeH-mixed-cdft-3.inp 544.950180204317 OK ( 0.37 sec) HeH-mixed-cdft-11.inp 616.641603573197 OK ( 0.44 sec) HeH-mixed-cdft-4.inp -2.432588089626565 OK ( 0.57 sec) HeH-mixed-cdft-5.inp -2.432588089626565 OK ( 0.44 sec) HeH-mixed-cdft-6.inp -2.438344396866998 OK ( 1.52 sec) HeH-mixed-cdft-7.inp -2.438344396866998 OK ( 1.46 sec) HeH-mixed-cdft-12.inp -2.84548287253437 OK ( 0.47 sec) HeH-mixed-cdft-8.inp 509.054275707703 OK ( 0.53 sec) HeH-mixed-cdft-9.inp -2.432588089626564 OK ( 0.65 sec) HeH-mixed-cdft-10.inp -2.438344396867007 OK ( 2.40 sec) HeH-mixed-cdft-13.inp -2.84548287253437 OK ( 0.59 sec) HeH-mixed-cdft-14.inp -2.432588089626564 OK ( 0.80 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-cdft-3 (196 of 303) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ot-1-vib (203 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976297 OK ( 2.71 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976297 OK ( 2.86 sec) Cu-H2-qmmm-image-2.inp -1.15440438005054 OK ( 2.73 sec) Cu-H2-qmmm-image-3.inp -1.11673069976316 OK ( 4.44 sec) Cu-H2-qmmm-image-4.inp -1.11520145054562 OK ( 1.04 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QMMM/QS/regtest-image (200 of 303) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-2 (204 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557463665 OK ( 5.48 sec) H2O_ADMM_MP2.inp -17.098151921333308 OK ( 8.77 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-mp2-4 (202 of 303) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-mp2-2 (205 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp -17.006591086720078 OK ( 4.93 sec) RI_laplace_cubic_MP2_CH3.inp -7.262098964944005 OK ( 6.42 sec) RI_laplace_cubic_MP2_CH3_svd.inp -7.262098964943999 OK ( 6.10 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ri-laplace-mp2-cubic (199 of 303) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QMMM/QS/regtest-gapw (206 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664178 OK ( 0.86 sec) c8_broy.inp -43.77621008751511 OK ( 1.04 sec) c8_broy_gop.inp -44.22132785401269 OK ( 1.98 sec) c8_broy_gapw.inp -41.31719460954758 OK ( 1.51 sec) c8_broy_gapw_gop.inp -41.82739236901075 OK ( 2.96 sec) Ne_nlcc_md.inp -70.15254024270342 OK ( 2.85 sec) c8_broy_elpa.inp -43.77621008751660 OK ( 1.09 sec) Ne_GAPW_nlcc_md.inp -70.17028025545595 OK ( 2.36 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-gpw-6-4 (201 of 303) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-dm-ls-scf-2 (207 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 0.55 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 0.63 sec) water_3_dist.inp -0.146090953012E-03 OK ( 0.56 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.23 sec) water_hbonds_dist.inp 0.757996144598E-04 OK ( 0.67 sec) ethene.inp 0.300193181224E-02 OK ( 0.45 sec) butane.inp 0.465913117368E-01 OK ( 0.90 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.43 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.38 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.43 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.37 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.30 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.32 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.28 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.25 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.13 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.22 sec) h2po4.inp -0.793833783008E+01 OK ( 0.75 sec) multi_psf.inp -0.379512460146E+01 OK ( 1.69 sec) multi_frag.inp -0.417322869047E+01 OK ( 3.13 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 1.91 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.11 sec) water_intern.inp 0.326709021725E-02 OK ( 0.09 sec) argon_msst.inp 0.400621469678E+03 OK ( 0.10 sec) argon_msst_damped.inp 0.393987889376E+03 OK ( 0.10 sec) h2.inp 0.0031286159 OK ( 0.01 sec) h2_parse.inp 0.0031286159 OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-1-2 (198 of 303) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-mp2-3 (208 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612482489 OK ( 7.38 sec) H2O-02.inp -17.157097357547666 OK ( 6.11 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-mp2-2 (205 of 303) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-hybrid-2 (209 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.010078 OK ( 1.10 sec) H2O-VIB-MS-INT-2.inp 0.010078 OK ( 1.32 sec) vib-mixed.inp 2160.693948 OK ( 2.83 sec) dip-mixed.inp -17.248506334913060 OK ( 0.91 sec) vib-int-mixed.inp 2284.489403 OK ( 12.29 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ot-1-vib (203 of 303) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-chi-1 (210 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046728130 OK ( 1.30 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973526 OK ( 1.39 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475010 OK ( 5.23 sec) H2O-qmmm-hfx.inp -0.176043379384E+02 OK ( 4.63 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QMMM/QS/regtest-gapw (206 of 303) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-cdft-4-2 (211 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200276406 OK ( 4.14 sec) CH3_GPW.inp -7.299545357478565 OK ( 6.66 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-mp2-3 (208 of 303) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/DFTB/regtest-nonscc (212 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 0.97 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 0.59 sec) nh3-meta-ref.inp - OK ( 0.38 sec) nh3-meta-ref2.inp - OK ( 0.11 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 0.57 sec) ethene_colv0.inp 0.646389310837E-02 OK ( 0.58 sec) ethene_colv1.inp 0.646562668072E-02 OK ( 0.69 sec) ethene_colv1_npt.inp 0.171895688834E-02 OK ( 0.97 sec) ethene_colv2.inp 0.176743868463E-01 OK ( 0.84 sec) ethene_colv2_npt.inp 0.392783972500E-02 OK ( 0.65 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 0.68 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.10 sec) ethene-restraint.inp 0.813931133119E-03 OK ( 0.30 sec) ethene-restraint2.inp 0.813931133120E-03 OK ( 0.33 sec) ethene-no-restraint.inp 0.800426170861E-03 OK ( 0.31 sec) ethene-ck-restraint.inp 0.800426170861E-03 OK ( 0.31 sec) H2O-restraint_3x3.inp 0.769155421055E-03 OK ( 0.10 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.30 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.22 sec) loop.inp -0.110975214201E+01 OK ( 0.38 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.14 sec) cyhex.inp 0.334467445119E-01 OK ( 0.19 sec) cycbut.inp 0.146699955633E+00 OK ( 0.21 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.08 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.09 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.08 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.11 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.11 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.09 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.13 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.10 sec) acn_respa.inp -0.161228239673E+00 OK ( 0.88 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.23 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.42 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.29 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.26 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.24 sec) ethene_colv1_growth.inp 0.124972876291E-01 OK ( 0.78 sec) ethene_colv1_growth_lim.inp 0.877162065248E-02 OK ( 0.61 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.14 sec) H2O-restraint_2r.inp 0.232271778519E-03 OK ( 0.12 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 0.61 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 0.75 sec) nh3-meta-walks_1r.inp 0.955868401522E-02 OK ( 0.65 sec) nh3-meta-walks_2r.inp 0.146633526526E-01 OK ( 0.59 sec) H2O-meta-combine.inp 0.104902138757E-02 OK ( 0.15 sec) lewis.inp -25.423499443424976 OK ( 0.47 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-4 (197 of 303) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-double-hybrid-3 (213 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977762 OK ( 0.40 sec) ace_ala_nme_pm6_01.inp -67.527159993652731 OK ( 1.17 sec) ace_ala_nme_pm6_02.inp -67.527159993652958 OK ( 1.27 sec) ace_ala_nme_pm6_03.inp -67.527159993652958 OK ( 1.27 sec) ace_ala_nme_pm6_04.inp -67.527160019357098 OK ( 0.92 sec) ace_ala_nme_pm6_05.inp -67.527160019357098 OK ( 1.07 sec) ace_ala_nme_pm6_06.inp -67.527160019357098 OK ( 1.12 sec) ace_ala_nme_pm6_07.inp -67.527159822622707 OK ( 1.30 sec) ace_ala_nme_pm6_08.inp -67.527159402693314 OK ( 1.35 sec) ace_ala_nme_pm6_09.inp -67.527159402693314 OK ( 1.33 sec) ace_ala_nme_pm6_10.inp -67.527164714464789 OK ( 1.07 sec) ace_ala_nme_pm6_11.inp -67.527159837484305 OK ( 1.00 sec) ace_ala_nme_pm6_12.inp -67.527159837484305 OK ( 1.00 sec) H2O-32-dftb-trs4.inp -32.574186126112366 OK ( 0.24 sec) H2O-32-dftb-ls-5.inp -65.156508922082025 OK ( 0.39 sec) H2O-32-dftb-ls-6.inp -65.156509160977762 OK ( 0.36 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-dm-ls-scf-2 (207 of 303) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-dft-filtermat (214 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.16 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.28 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.23 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.09 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.10 sec) H2O-32_SPME_res_2.inp -0.589934803323E+00 OK ( 0.10 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.07 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.08 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.18 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.09 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.27 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.10 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.09 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.19 sec) water_IPBV.inp -0.774426618721E+01 OK ( 0.76 sec) water_IPBV_flex.inp -0.642809999464E+01 OK ( 0.81 sec) sod.inp 0.119421504330E+02 OK ( 0.18 sec) sod2.inp 0.119421504330E+02 OK ( 0.22 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 0.66 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 0.75 sec) nacl_wat.inp -0.911029622425E+01 OK ( 1.69 sec) H2O-ST_debug.inp 0.000001978113 OK ( 2.12 sec) H2O-32_SPME_fixed_clv.inp -0.802202744327E-04 OK ( 0.28 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.28 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 2.03 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 1.96 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.37 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-2 (204 of 303) done in 33.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/ATOM/regtest-1 Ac.inp -24338.791030113982 OK ( 0.07 sec) Ag.inp -5315.691187428918 OK ( 0.32 sec) Al.inp -242.815232497790 OK ( 0.25 sec) Am.inp -30427.792798441529 OK ( 0.50 sec) Ar.inp -526.694446799819 OK ( 0.23 sec) As.inp -2260.822276847708 OK ( 0.27 sec) At.inp -21838.167125322678 OK ( 0.06 sec) Au.inp -19017.203789897994 OK ( 0.10 sec) Ba.inp -8135.267022793084 OK ( 0.09 sec) Be.inp -12.028666750855 OK ( 0.04 sec) Bi.inp -21538.492056252384 OK ( 0.51 sec) B.inp -24.642996122822 OK ( 0.22 sec) Bk.inp -29092.102935137078 OK ( 0.25 sec) Br.inp -2573.230344502082 OK ( 0.06 sec) Ca.inp -36.624348718726 OK ( 0.12 sec) Cd.inp -4755.162250522533 OK ( 0.03 sec) Ce.inp -7580.953295739568 OK ( 0.22 sec) Cf.inp -32945.088998310312 OK ( 0.11 sec) C.inp -37.800453482379 OK ( 0.22 sec) Cl.inp -12.014421996940 OK ( 0.10 sec) Cm.inp -32145.587504854804 OK ( 0.10 sec) Co.inp -1380.064008932944 OK ( 0.19 sec) Cr.inp -1048.280115347616 OK ( 0.20 sec) Cs.inp -7783.852858867001 OK ( 0.34 sec) Cu.inp -1660.947580362259 OK ( 0.38 sec) Dy.inp -12424.359254432275 OK ( 0.22 sec) Er.inp -13365.376348109574 OK ( 0.24 sec) Es.inp -28975.418149042995 OK ( 0.03 sec) Eu.inp -11038.900942216125 OK ( 0.27 sec) Fe.inp -1269.185907354047 OK ( 0.04 sec) F.inp -24.155930244393 OK ( 0.08 sec) Fm.inp -31274.345815344714 OK ( 0.23 sec) Fr.inp -24256.533496930053 OK ( 0.23 sec) Ga.inp -141.305136524845 OK ( 0.10 sec) Gd.inp -10382.687670791549 OK ( 0.20 sec) Ge.inp -2076.605271023543 OK ( 0.43 sec) He.inp -2.855160426154 OK ( 0.04 sec) Hf.inp -14315.157855084761 OK ( 0.12 sec) Hg.inp -18489.969415112228 OK ( 0.44 sec) H.inp -0.457648648451 OK ( 0.04 sec) Ho.inp -12061.463640656391 OK ( 0.25 sec) I.inp -6277.337937891361 OK ( 0.03 sec) In.inp -5742.002592064521 OK ( 0.28 sec) Ir.inp -16809.392853649297 OK ( 0.33 sec) K.inp -599.894767798058 OK ( 0.04 sec) Kr.inp -1202.238539503373 OK ( 0.08 sec) La.inp -8907.178393447912 OK ( 0.07 sec) Li.inp -7.448964316275 OK ( 0.02 sec) Lr.inp -33560.761446558681 OK ( 0.12 sec) Lu.inp -13847.754838319986 OK ( 0.09 sec) Md.inp -32034.920390459127 OK ( 0.12 sec) Mg.inp -199.838235999810 OK ( 0.03 sec) Mn.inp -1148.426745992359 OK ( 0.17 sec) Mo.inp -7.280764062212 OK ( 0.08 sec) Na.inp -162.164361900051 OK ( 0.50 sec) Nb.inp -3788.706944734589 OK ( 0.20 sec) Nd.inp -9285.360557295498 OK ( 0.56 sec) Ne.inp -128.741292431383 OK ( 0.48 sec) Ni.inp -1507.584369129006 OK ( 0.37 sec) N.inp -54.324392743876 OK ( 0.10 sec) No.inp -32781.062987846941 OK ( 0.09 sec) Np.inp -26324.227023421845 OK ( 0.10 sec) O.inp -74.916452218172 OK ( 0.07 sec) Os.inp -16293.593739778888 OK ( 0.18 sec) Pa.inp -25009.637645804236 OK ( 0.15 sec) Pb.inp -19523.620036653541 OK ( 0.33 sec) Pd.inp -4937.941493761919 OK ( 0.38 sec) P.inp -341.025422074613 OK ( 0.69 sec) Pm.inp -9651.249736044907 OK ( 0.21 sec) Po.inp -20670.502303047466 OK ( 0.22 sec) Pr.inp -8895.969300207928 OK ( 0.10 sec) Pt.inp -16995.855824396465 OK ( 0.12 sec) Pu.inp -27028.459891878781 OK ( 0.39 sec) Ra.inp -14723.104398983776 OK ( 0.08 sec) Rb.inp -2936.319637163684 OK ( 0.37 sec) Re.inp -15779.783125021488 OK ( 0.11 sec) Rh.inp -4682.991529519681 OK ( 0.06 sec) Rn.inp -21819.776384259461 OK ( 0.54 sec) Ru.inp -4438.882360361493 OK ( 0.23 sec) Sb.inp -6310.230407621429 OK ( 0.18 sec) Sc.inp -758.665287388328 OK ( 0.16 sec) Se.inp -2401.120959563849 OK ( 0.28 sec) Si.inp -289.360567005379 OK ( 0.21 sec) S.inp -398.093297681921 OK ( 0.24 sec) Sm.inp -10038.122558654823 OK ( 0.37 sec) Sn.inp -6019.814831869661 OK ( 0.21 sec) Sr.inp -3129.388218546487 OK ( 0.17 sec) Ta.inp -14795.474901677366 OK ( 0.22 sec) Tb.inp -11229.649115708389 OK ( 0.14 sec) Tc.inp -4206.714144398868 OK ( 0.09 sec) Te.inp -6614.277191170437 OK ( 0.25 sec) Th.inp -24362.665311389974 OK ( 0.40 sec) Ti.inp -849.069869775763 OK ( 0.30 sec) Tl.inp -18964.980392422665 OK ( 0.11 sec) Tm.inp -12943.673231341259 OK ( 0.37 sec) U.inp -25598.130377186124 OK ( 0.65 sec) V.inp -941.660675122606 OK ( 0.07 sec) W.inp -15283.018032218417 OK ( 0.20 sec) Xe.inp -5307.534782330835 OK ( 0.19 sec) Yb.inp -13395.794054369206 OK ( 0.11 sec) Y.inp -3333.557345854176 OK ( 0.10 sec) Zn.inp -1699.535304184782 OK ( 0.06 sec) Zr.inp -3536.662607697584 OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/ATOM/regtest-1 (188 of 303) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/SE/regtest-3-3 (215 of 303) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/ATOM/regtest-2 (216 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 2.06 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 2.38 sec) O2-uks-chi-gpw-1.inp 0.102372E+03 OK ( 5.53 sec) O2-uks-chi-gpw-2.inp 0.102372E+03 OK ( 5.20 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-chi-1 (210 of 303) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/NEB/regtest-4 (217 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615065 OK ( 1.13 sec) HeH-cdft-newton-fd1backward.inp -2.80099212402424 OK ( 1.13 sec) HeH-cdft-newton-fd2.inp -2.71319450065381 OK ( 1.28 sec) HeH-cdft-newton-fd1central.inp -2.76357448678992 OK ( 1.63 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852786319326 OK ( 3.91 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516509 OK ( 0.84 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211811928533 OK ( 4.77 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-cdft-4-2 (211 of 303) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-kp-3 (218 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581141 OK ( 1.90 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728316 OK ( 2.71 sec) CH3-hybrid-handh-lsd.inp -39.50416074421386 OK ( 2.63 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535579 OK ( 2.66 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303230 OK ( 2.60 sec) NE-hybrid-HSE03-lda.inp -128.91384797314004 OK ( 2.34 sec) NE-hybrid-HSE06-lda.inp -128.80112152310471 OK ( 2.17 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-hybrid-2 (209 of 303) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/xTB/regtest-4 (219 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523320580 OK ( 4.04 sec) CH3_B2PLYP_allelec.inp -39.834792818663473 OK ( 7.82 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-double-hybrid-3 (213 of 303) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-dft-vdw-corr-1 (220 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377880827 OK ( 2.08 sec) wfn_ex2.inp -636.12635360967317 OK ( 1.93 sec) wfn_ex3.inp -636.12635356503085 OK ( 2.48 sec) wfn_ex4.inp -636.12635359100148 OK ( 2.55 sec) H2O-4.inp -636.04298707893224 OK ( 4.14 sec) LiH.inp 1.04528094398E+01 OK ( 0.60 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/SE/regtest-3-3 (215 of 303) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-epr-2 (221 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-kp-3 cc1.inp -45.38964266770500 OK ( 14.22 sec) bn1.inp 27 OK ( 0.70 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-kp-3 (218 of 303) done in 17.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641281395 OK ( 3.89 sec) Si_bulk8-2.inp -31.297821641269323 OK ( 3.94 sec) Si_bulk8-3.inp -31.297821641280134 OK ( 3.38 sec) Si_bulk8-4.inp -31.297821641301322 OK ( 3.85 sec) Si_bulk8-5.inp -31.297821642402273 OK ( 4.02 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-dft-filtermat (214 of 303) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-gw-ic-model (222 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260903 OK ( 1.74 sec) 2gly_IT-NEB-CV.inp -1.78745287544769 OK ( 3.24 sec) 2gly_IT-NEB-CV-res.inp -1.79824935521277 OK ( 1.40 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379294955090 OK ( 4.27 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84493818617466 OK ( 4.16 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/NEB/regtest-4 (217 of 303) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-meta (223 of 303) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QMMM/xTB/regtest (224 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 2.61 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-gw-ic-model (222 of 303) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-gpw-9 (225 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.07 sec) ch2o-2.inp -5.82159061359820 OK ( 0.15 sec) ch2o-3.inp -5.81373413468792 OK ( 0.17 sec) ch2o-r.inp -5.81373413468792 OK ( 0.17 sec) h2-1.inp -0.70875565358819 OK ( 0.04 sec) h2-2.inp -0.70875565358819 OK ( 0.04 sec) h2-3.inp -0.70875565358819 OK ( 0.08 sec) h2-4.inp -0.71042952969308 OK ( 0.13 sec) h2o-32_1.inp -131.08636939008778 OK ( 0.52 sec) h2o-32_2.inp -131.07999691054360 OK ( 0.53 sec) h2o-32_3.inp -131.07520911566397 OK ( 0.38 sec) h2o-32_4.inp -131.07520911521178 OK ( 2.46 sec) MoS.inp -2.99616182900092 OK ( 0.18 sec) n2.inp -4.86560729572791 OK ( 0.89 sec) s2.inp -4.83731808711857 OK ( 0.17 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.11 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.27 sec) h2o-32_atprop.inp -131.08636939008778 OK ( 0.53 sec) co2_1.inp -8.55586246566686 OK ( 0.05 sec) co2_2.inp -8.55586246566685 OK ( 0.05 sec) co2_3.inp -8.55586246566685 OK ( 0.05 sec) si_kp1.inp -10.06358203475392 OK ( 0.89 sec) si_kp2.inp - OK ( 5.47 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/DFTB/regtest-nonscc (212 of 303) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-double-hybrid-1 (226 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327501134 OK ( 1.39 sec) H2O-32-xtb-ls-2.inp -46.150675466617486 OK ( 0.44 sec) H2O-32-xtb-ls-3.inp -92.315985244652168 OK ( 0.45 sec) H2O-32-xtb-ls-4.inp -92.315984055047451 OK ( 0.53 sec) H2O-32-xtb-ls-5.inp -92.315984900840050 OK ( 0.66 sec) H2O-32-xtb-ls-6.inp -92.315984055047451 OK ( 0.58 sec) H2O-32-xtb-ls-7.inp -92.315984880279345 OK ( 0.54 sec) H2O-32-xtb-ls-8.inp -92.315984903564384 OK ( 0.61 sec) H2O-xtb-tc2-1.inp -92.315984177511083 OK ( 0.49 sec) H2O-xtb-tc2-2.inp -92.315984177511325 OK ( 0.52 sec) H2O-32-xtb-trs4.inp -46.150675498649136 OK ( 0.36 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498649136 OK ( 0.38 sec) h2o_vib.inp 1465.664690 OK ( 2.24 sec) tmol.inp -41.908538858132431 OK ( 0.55 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/xTB/regtest-4 (219 of 303) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-nlmo (227 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052111214 OK ( 1.50 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.16 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.08 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.11 sec) dftd2_t4.inp -0.02785607360072 OK ( 1.02 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.33 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.17 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.34 sec) dftd3src1.inp -0.02610167828267 OK ( 2.38 sec) dftd3src2.inp -0.01190472610032 OK ( 5.64 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-dft-vdw-corr-1 (220 of 303) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QMMM/QS/regtest-4 (228 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390001E+02 OK ( 10.19 sec) acid_water_meta.inp -79.84585655596865 OK ( 2.35 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-meta (223 of 303) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-8 (229 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.235324E-02 OK ( 7.96 sec) NO2-EPR-2.inp -0.132302E-02 OK ( 2.76 sec) NO2-EPR-3.inp -0.123500E-02 OK ( 3.59 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-epr-2 (221 of 303) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-cdft-4-1 (230 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155346201927344 OK ( 4.95 sec) H2O_B2PLYP.inp -76.294872753305597 OK ( 3.70 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-double-hybrid-1 (226 of 303) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QMMM/SE/regtest_2 (231 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10530459905861 OK ( 5.17 sec) C2H4_GRRM.inp -13.92453880694735 OK ( 0.32 sec) h2o_GRRM.inp 1465.664690 OK ( 2.34 sec) C2H4_frozen_GRRM.inp -13.92453880694734 OK ( 0.26 sec) h2o_frozen_GRRM.inp 872.278455 OK ( 1.39 sec) C2H4_SCINE.inp -13.13721155240708 OK ( 0.28 sec) h2o_SCINE.inp 1465.664690 OK ( 2.11 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-gpw-9 (225 of 303) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-mp2-1 (232 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-nlmo pipek_C6H6.inp 177.2020586602 OK ( 7.12 sec) Si-nlmos.inp 118.5296581662 OK ( 6.71 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-nlmo (227 of 303) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QMMM/DFTB/regtest (233 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.16 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.18 sec) wdimmc_scc.inp -5.76659939309740 OK ( 0.19 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 0.24 sec) epc_1.inp -5.77019903377017 OK ( 0.18 sec) epc_2.inp -5.77017237051011 OK ( 0.16 sec) epc_3.inp -5.77019903377017 OK ( 0.25 sec) epc_4.inp -5.77021119370205 OK ( 0.28 sec) fdeb_1.inp - OK ( 1.55 sec) fdeb_2.inp - OK ( 1.45 sec) fdeb_3.inp - OK ( 1.38 sec) fdeb_4.inp - OK ( 1.76 sec) fdeb_5.inp - OK ( 1.34 sec) fdeb_6.inp - OK ( 1.49 sec) fdeb_7.inp - OK ( 1.89 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QMMM/xTB/regtest (224 of 303) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-10 (234 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741138 OK ( 1.83 sec) crys_per_qmmm_anal.inp -0.03306937253968 OK ( 1.58 sec) crys_per_qmmm_spln.inp -0.03306936689300 OK ( 1.76 sec) crys_per_qmmm_none.inp -0.08375440741161 OK ( 1.00 sec) acn-qmmm-re.inp -14.78512402428010 OK ( 0.51 sec) acn-conn-1.inp -291.88277947847700 OK ( 1.65 sec) wat_nacl.inp -16.691503876246991 OK ( 1.61 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QMMM/QS/regtest-4 (228 of 303) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-sccs-2 (235 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.28 sec) He_1.inp -1.399307796698 OK ( 0.04 sec) He_2.inp -1.336212351224 OK ( 0.04 sec) He_3.inp -1.416270865184 OK ( 0.03 sec) He_5.inp -1.408879880907 OK ( 0.03 sec) F_1.inp -24.171954774816 OK ( 0.07 sec) F_2.inp -24.171954774816 OK ( 0.10 sec) F_3.inp -24.171954774816 OK ( 0.10 sec) F_4.inp -23.517790822115 OK ( 0.09 sec) F_5.inp -23.437623684262 OK ( 0.09 sec) U.inp -25598.253318868839 OK ( 5.89 sec) Ru.inp -15.9518066199 OK ( 2.19 sec) Ru_basis.inp -15.951806619855 OK ( 0.05 sec) Ru_conf.inp -15.9897774741 OK ( 3.69 sec) atom_1.inp -0.462506882641 OK ( 0.05 sec) atom_2.inp -0.356859139125 OK ( 0.05 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 ( 0.06 sec) atom_c1.inp -0.460470116001 OK ( 0.04 sec) atom_c2.inp -0.348633649362 OK ( 0.04 sec) atom_c3.inp -0.460470116001 OK ( 0.05 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 ( 0.02 sec) slater_1.inp -526.292493965898 OK ( 0.02 sec) slater_2.inp -24.243036046112 OK ( 0.26 sec) slater_3.inp -2.838751324071 OK ( 0.02 sec) slater_4.inp 8.063992740899 OK ( 0.05 sec) slater_5.inp 109583.1142107928 OK ( 0.05 sec) slater_6.inp 3762956.0621819203 OK ( 0.12 sec) slater_7.inp -2.8616551305 OK ( 1.53 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 -19601.624766750963 OK ( 2.88 sec) C.inp -37.799871796427 OK ( 0.18 sec) C_ADMM.inp -37.758721798836 OK ( 0.33 sec) C_tpss.inp -37.801438870459 OK ( 0.25 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/ATOM/regtest-2 (216 of 303) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-gpw-6-3 (236 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615065 OK ( 1.24 sec) HeH-cdft-secant.inp -2.43380161366975 OK ( 1.71 sec) HeH-cdft-broyden-bt1.inp -2.43247404298106 OK ( 2.72 sec) HeH-cdft-broyden-bt2.inp -2.43226496743063 OK ( 2.66 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270791733904 OK ( 2.03 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-cdft-4-1 (230 of 303) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-sym-4 (237 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 2.04 sec) G87_2.inp -0.145433971013E+01 OK ( 1.97 sec) G96.inp -0.136974966200E+01 OK ( 1.84 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 1.61 sec) water.inp -0.217671791223E-04 OK ( 0.77 sec) water_vel.inp 0.326955141887E-03 OK ( 1.02 sec) water_2.inp 0.210987116850E-02 OK ( 0.94 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-8 (229 of 303) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-md-lgvregion (238 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049702956 OK ( 6.60 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-sccs-2 (235 of 303) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-hirshfeld (239 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 0.83 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 0.93 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 0.91 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 0.77 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.56 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 0.89 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 0.63 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 0.81 sec) Si_tersoff_qmmm.inp -3418.06809308969287 OK ( 4.13 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QMMM/SE/regtest_2 (231 of 303) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-almo-eda (240 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235012481 OK ( 4.84 sec) Li.inp -7.442887463667667 OK ( 6.18 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-mp2-1 (232 of 303) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-gpw-2-1 (241 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073058538 OK ( 8.08 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-almo-eda (240 of 303) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-cdft-1 (242 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.14 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.12 sec) wdimmc_scc.inp -4.07060757309578 OK ( 0.11 sec) wdimmc_nonscc.inp -4.10169797261567 OK ( 0.12 sec) epc_1.inp -4.07357205844602 OK ( 0.11 sec) epc_2.inp -4.07355023693330 OK ( 0.08 sec) epc_3.inp -4.10500910796088 OK ( 0.15 sec) epc_4.inp -4.07358020377115 OK ( 0.14 sec) fdeb_1.inp - OK ( 1.38 sec) fdeb_2.inp - OK ( 1.41 sec) fdeb_3.inp - OK ( 1.21 sec) fdeb_4.inp - OK ( 1.65 sec) fdeb_5.inp - OK ( 1.12 sec) fdeb_6.inp - OK ( 1.62 sec) fdeb_7.inp - OK ( 1.88 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QMMM/DFTB/regtest (233 of 303) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ot-refine (243 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2137074786 OK ( 2.48 sec) si8_lsd_broy_wc_list.inp 992.1693045462 OK ( 2.45 sec) si8_lsd_broy_wc_list_rst.inp 991.9475823548 OK ( 2.26 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 2.38 sec) c8_kerker.inp -44.11857062837821 OK ( 0.61 sec) c8_pmix.inp -43.56688833744317 OK ( 0.51 sec) c8_pmix_gapw.inp -41.11266625407763 OK ( 0.96 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-gpw-6-3 (236 of 303) done in 17.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350497029995 OK ( 1.00 sec) langevin_regions-2.inp -34.29678091854694 OK ( 1.03 sec) langevin_regions-3.inp -34.28350497029997 OK ( 1.00 sec) langevin_regions-4.inp -34.28727330165908 OK ( 1.00 sec) langevin_regions-5.inp -34.36743843099326 OK ( 1.63 sec) langevin_regions-6.inp -34.36335813030995 OK ( 1.50 sec) langevin_regions-7.inp -34.37404120268138 OK ( 1.64 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-md-lgvregion (238 of 303) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-gapw-2 (244 of 303) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-dm-ls-scf-4 (245 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.13 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.14 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.12 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.19 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.18 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.18 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 0.56 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 0.64 sec) nh3-meta-2.inp 0.646119453292E-02 OK ( 0.63 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 0.51 sec) nh3-meta-4.inp 0.152944525814E-01 OK ( 1.17 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 1.45 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 1.27 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.16 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 0.79 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 0.75 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 0.58 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-10 (234 of 303) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-1-1 (246 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.541352 OK ( 2.90 sec) H2-vib_tc.inp -5.75138548 OK ( 3.09 sec) H2O-2.inp -17.14619644944912 OK ( 0.64 sec) H2O-3.inp -17.14553123442894 OK ( 0.63 sec) H2O-4.inp -17.14677584577025 OK ( 0.71 sec) ZrO.inp -62.20561057734395 OK ( 0.40 sec) Ar-12.inp -21.04251999575908 OK ( 0.49 sec) Ar-13.inp -21.12624107439710 OK ( 0.52 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-gpw-2-1 (241 of 303) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-all-electron (247 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641519600 OK ( 0.33 sec) htest_2.inp -17.14603641519600 OK ( 0.26 sec) htest_3.inp -17.14603641519601 OK ( 0.38 sec) htest_4.inp -17.14603641519600 OK ( 0.34 sec) htest_5.inp -17.14603641519601 OK ( 0.35 sec) htest_6.inp -17.14603641519601 OK ( 0.38 sec) htest_7.inp -17.13771713041178 OK ( 0.36 sec) htest_8.inp -17.13771713041178 OK ( 0.32 sec) htest_9.inp -17.13771713041177 OK ( 0.38 sec) hlsd_1.inp -16.81101156813313 OK ( 0.47 sec) hlsd_2.inp -16.81101156813313 OK ( 0.54 sec) hlsd_3.inp -16.81101156813313 OK ( 0.45 sec) hlsd_4.inp -16.81101156813313 OK ( 0.56 sec) hlsd_5.inp -16.81101156813313 OK ( 0.56 sec) hlsd_6.inp -16.80070757658132 OK ( 0.58 sec) hlsd_7.inp -16.80070757658131 OK ( 0.62 sec) hlsd_8.inp -16.80070757658133 OK ( 0.73 sec) hlsd_9.inp -16.80070757658132 OK ( 0.64 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-hirshfeld (239 of 303) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QMMM/QS/regtest-shell-pol (248 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994163 OK ( 0.90 sec) NO2-ROKS.inp -203.77833570926884 OK ( 1.66 sec) C-levelshift.inp -37.44694658477950 OK ( 0.84 sec) H2-pbe-restart-run.inp -0.60698327541571 OK ( 2.79 sec) H2-pbe-restart-rerun.inp -0.60698327541577 OK ( 0.94 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-gapw-2 (244 of 303) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-double-hybrid-2 (249 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668718 OK ( 1.22 sec) water-cdft-1.inp 7.980507208154 OK ( 0.27 sec) water-cdft-2.inp 7.980507208154 OK ( 0.29 sec) water-cdft-3.inp 7.980507208154 OK ( 0.29 sec) water-cdft-4.inp 7.980507208154 OK ( 0.36 sec) water-cdft-5.inp 7.980507208154 OK ( 0.26 sec) water-cdft-6.inp 7.980507208154 OK ( 0.27 sec) water-cdft-9.inp 9.993315307080 OK ( 3.24 sec) water-cdft-7.inp 7.895327942825 OK ( 0.35 sec) water-cdft-8.inp 7.980463707323 OK ( 0.38 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-cdft-1 (242 of 303) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-excl-R (250 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 1.09 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 1.73 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 3.64 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-all-electron (247 of 303) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-14 (251 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830623746 OK ( 0.55 sec) h2o_ot_refine_2.inp -17.09533893327903 OK ( 0.55 sec) h2o_ot_refine_diis_1.inp -17.16034285286430 OK ( 0.57 sec) h2o_ot_refine_diis_2.inp -17.13286784415029 OK ( 0.54 sec) o2_ot_refine_1.inp -31.50322326962598 OK ( 0.83 sec) o2_ot_refine_2.inp -31.29867256671332 OK ( 0.89 sec) o2_ot_refine_diis_1.inp -31.68975974949756 OK ( 1.16 sec) o2_ot_refine_diis_2.inp -31.26277230138911 OK ( 0.97 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 0.79 sec) o2_ot_refine_roks.inp -31.23722653728789 OK ( 0.86 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ot-refine (243 of 303) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-excl-G (252 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705912356 OK ( 0.50 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705912356 OK ( 0.45 sec) H2O-dft-ls-PROOT3.inp -17.031737715859993 OK ( 0.46 sec) H2O-dft-ls-PROOT4.inp -17.031737702677937 OK ( 0.54 sec) H2O-dft-ls-PROOT5.inp -17.031737600352216 OK ( 0.53 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706156235 OK ( 0.48 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706156235 OK ( 0.57 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706156235 OK ( 0.47 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706156157 OK ( 0.56 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706162676 OK ( 0.52 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.031737705912356 OK ( 0.54 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.031737705912356 OK ( 0.48 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.031737706156235 OK ( 0.40 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.031737706156235 OK ( 0.50 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.031737706156239 OK ( 0.47 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.031737706156235 OK ( 0.50 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-dm-ls-scf-4 (245 of 303) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/FE/regtest-1 (253 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985508753 OK ( 3.47 sec) H2O_DSD-BLYP.inp -76.311305833143180 OK ( 3.62 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-double-hybrid-2 (249 of 303) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-hfx-2 (254 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429560479 OK ( 4.51 sec) input_shell.inp -178.836492433096822 OK ( 4.55 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QMMM/QS/regtest-shell-pol (248 of 303) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-nmr-3 (255 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.28 sec) pot_input.inp 0.427871243040E-01 OK ( 0.05 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.07 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.09 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.06 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 ( 0.07 sec) gmax.inp -0.108299222629E+01 OK ( 0.14 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.09 sec) argon_muc.inp -0.417066334171E+00 OK ( 0.86 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 1.04 sec) argon.inp -0.211229963864E+00 OK ( 0.81 sec) argon_npt.inp -0.205974024480E+00 OK ( 0.57 sec) water_1.inp 0.374760458659E-02 OK ( 0.89 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.17 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.11 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.10 sec) water_2.inp 0.268336530288E-02 OK ( 0.73 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 0.86 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-1-1 (246 of 303) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-hybrid-1 (256 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 3.64 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 2.21 sec) no-gapw-nics.inp 0.165070E+05 OK ( 1.35 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-nmr-3 (255 of 303) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-rtp-1 (257 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 3.01 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 2.83 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 2.66 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/FE/regtest-1 (253 of 303) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-as (258 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759379991 OK ( 0.93 sec) H2O-sl.inp -16.68704759379985 OK ( 1.46 sec) H2O-lsd-c.inp -16.68704759379992 OK ( 0.89 sec) H2O-lsd-sl.inp -16.68704759379985 OK ( 1.36 sec) H2O-lsd-c_ic.inp -16.68704759379992 OK ( 0.81 sec) H2O-lsd-sl_ic.inp -16.68704759379985 OK ( 1.53 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-hfx-2 (254 of 303) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-sym-3 (259 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088571 OK ( 1.74 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104153 OK ( 1.67 sec) H2O-hybrid-pbe0.inp -76.31995335312666 OK ( 1.72 sec) H2O-hybrid-b3lyp.inp -76.37338940401850 OK ( 1.67 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-hybrid-1 (256 of 303) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/FARMING/regtest-1 (260 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 0.57 sec) argon-nose.inp -0.169562375558E+00 OK ( 0.76 sec) argon-csvr.inp -0.170032262039E+00 OK ( 0.76 sec) argon-gle.inp -0.178882251343E+00 OK ( 0.94 sec) argon-gle_r.inp -0.170320310333E+00 OK ( 0.83 sec) water_mm3.inp 0.003534941656640 OK ( 0.01 sec) lamol.inp 0.808816509404E+00 OK ( 1.08 sec) imp_test_11.inp 0.804574647188983 OK ( 0.02 sec) imp_test_12.inp 0.804574647188983 OK ( 0.04 sec) imp_test_21.inp 0.804574647188983 OK ( 0.02 sec) imp_test_22.inp 0.804574647188983 OK ( 0.02 sec) opbend_test.inp 3.691532536434223 OK ( 0.04 sec) 11_exvdw_12_exei.inp 1.750198649929874 OK ( 0.02 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 ( 0.02 sec) 12_exvdw_12_exei_list_1_check.inp -3.667038449883563 OK ( 0.02 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 ( 0.02 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 ( 0.10 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-14 (251 of 303) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-cdft-2 (261 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.15 sec) c_32_B6Cu.inp - OK ( 0.04 sec) c_32_BaHg11.inp - OK ( 0.09 sec) c_32_bcc.inp - OK ( 0.04 sec) c_32_bcristobalite.inp - OK ( 0.12 sec) c_32_Ca33Ge.inp - OK ( 0.11 sec) c_32_Ca7Ge.inp - OK ( 0.31 sec) c_32_causterite.inp - OK ( 0.08 sec) c_32_cferrite.inp - OK ( 0.57 sec) c_32_Cr23C6.inp - OK ( 0.30 sec) c_32_Cr3Si.inp - OK ( 0.07 sec) c_32_CsCl.inp - OK ( 0.04 sec) c_32_Cu2Mg.inp - OK ( 0.20 sec) c_32_Cu3Au.inp - OK ( 0.04 sec) c_32_diamond.inp - OK ( 0.14 sec) c_32_F3W3C.inp - OK ( 0.23 sec) c_32_fcc.inp - OK ( 0.12 sec) c_32_ferrite.inp - OK ( 0.07 sec) c_32_fluorite.inp - OK ( 0.20 sec) c_32_Ga4Ni3.inp - OK ( 0.12 sec) c_32_hausterite.inp - OK ( 0.09 sec) c_32_Heusler.inp - OK ( 0.28 sec) c_32_hferrite16.inp - OK ( 0.13 sec) c_32_hferrite54.inp - OK ( 0.15 sec) c_32_La2O3.inp - OK ( 0.09 sec) c_32_NaCl.inp - OK ( 0.14 sec) c_32_NbO.inp - OK ( 0.05 sec) c_32_NiTi2.inp - OK ( 0.17 sec) c_32_Pt3O4.inp - OK ( 0.08 sec) c_32_Sb2Tl7.inp - OK ( 0.08 sec) c_32_Si34.inp - OK ( 0.16 sec) c_32_Si46.inp - OK ( 0.11 sec) c_32_spinel.inp - OK ( 0.19 sec) c_32_UB12.inp - OK ( 0.18 sec) c_3_Te.inp - OK ( 0.02 sec) c_4_PbZrO3.inp - OK ( 0.03 sec) c_5_AgAuTe4.inp - OK ( 0.04 sec) c_5_AlCl3.inp - OK ( 0.03 sec) c_5_AsCu3S4.inp - OK ( 0.04 sec) c_5_aSe.inp - OK ( 0.09 sec) c_5_AsGa.inp - OK ( 0.03 sec) c_5_AsK3S4.inp - OK ( 0.06 sec) c_5_Au5Mn2.inp - OK ( 0.03 sec) c_5_AuTe2.inp - OK ( 0.04 sec) c_5_B2Pd5.inp - OK ( 0.04 sec) c_5_bSe.inp - OK ( 0.04 sec) c_5_CdTe.inp - OK ( 0.02 sec) c_5_CeNiC2.inp - OK ( 0.03 sec) c_5_CuO.inp - OK ( 0.04 sec) c_5_FeCaSi2O6.inp - OK ( 0.07 sec) c_5_GeS2.inp - OK ( 0.03 sec) c_5_HgBr2.inp - OK ( 0.02 sec) c_5_KClO3.inp - OK ( 0.03 sec) c_5_NiTi.inp - OK ( 0.03 sec) c_5_O2.inp - OK ( 0.02 sec) c_5_P84.inp - OK ( 0.16 sec) c_5_PdSn2.inp - OK ( 0.04 sec) c_5_Pu.inp - OK ( 0.04 sec) c_5_ZrO2.inp - OK ( 0.03 sec) c_7_AgZn.inp - OK ( 0.03 sec) c_7_BiI3.inp - OK ( 0.02 sec) c_7_cubane.inp - OK ( 0.07 sec) c_7_FeTiO3.inp - OK ( 0.04 sec) c_7_PdAl.inp - OK ( 0.06 sec) c_8_AlF3.inp - OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-sym-4 (237 of 303) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-sym-1 (262 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-as h2o.inp -17.12434837130650 OK ( 1.24 sec) be.inp -14.49107600944331 OK ( 4.56 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-as (258 of 303) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-sym-2 (263 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564988 OK ( 1.25 sec) H2plus-rtp-1.inp -0.52809706564988 OK ( 0.62 sec) H2-rtp.inp -0.90223968349591 OK ( 0.90 sec) H2-emd.inp -0.902240019418E+00 OK ( 1.04 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 0.82 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 1.23 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-rtp-1 (257 of 303) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ot-refine-2 (264 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/FARMING/regtest-1 farming-1.inp - OK ( 0.99 sec) farming-2.inp - OK ( 1.02 sec) farming-3.inp - OK ( 0.51 sec) farming-4.inp - OK ( 0.99 sec) farming-5.inp - OK ( 1.19 sec) farming-6.inp - OK ( 0.43 sec) farming-7.inp - OK ( 0.89 sec) farming-8.inp - OK ( 0.90 sec) farming-9.inp - OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/FARMING/regtest-1 (260 of 303) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/NEB/regtest-2 (265 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615065 OK ( 1.11 sec) He+-noconstraint.inp -2.05007934458372 OK ( 0.34 sec) H-noconstraint.inp -0.45734465780296 OK ( 0.46 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.26 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.38 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.23 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.31 sec) HeH-cdft-9.inp -0.000000000000 OK ( 0.47 sec) HeH-cdft-5.inp 0.1451730892936 OK ( 0.53 sec) HeH-cdft-6.inp 0.1451730892933 OK ( 0.59 sec) HeH-cdft-7.inp 0.1451730892936 OK ( 0.55 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.24 sec) HeH-cdft-10.inp 0.000000000000 OK ( 0.44 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-cdft-2 (261 of 303) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-nmr-2 (266 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604438 OK ( 0.91 sec) 2gly_DIIS-NEB.inp -2.62726002521098 OK ( 0.86 sec) 2gly_DIIS-SD-NEB.inp -0.92697352460277 OK ( 0.57 sec) 2gly_DIIS-SD-2.inp -1.06490775790881 OK ( 0.70 sec) 2gly_DIIS-DNEB.inp -1.91989337360657 OK ( 0.71 sec) 2gly_DIIS-SM.inp 1.75820641299384 OK ( 0.72 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/NEB/regtest-2 (265 of 303) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-cdft-3-1 (267 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 4.81 sec) he2_bug_disp.inp 0.144732E+03 OK ( 0.71 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-nmr-2 (266 of 303) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-optbas (268 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845325 OK ( 0.65 sec) opt-1.inp -.46916008E+03 OK ( 2.59 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-optbas (268 of 303) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-spin-spin-1 (269 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615065 OK ( 1.03 sec) HeH-cdft-state-1.inp 0.048406444550 OK ( 1.42 sec) HeH-cdft-state-2-reversed.inp -1.819391902441 OK ( 1.55 sec) HeH-mixed-cdft-reversed-1.inp 616.641603573578 OK ( 0.47 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-cdft-3-1 (267 of 303) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-elpa-qr (270 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117669215 OK ( 0.21 sec) h2o_ot_chol_diis_1.inp -17.13847256795213 OK ( 0.21 sec) h2o_ot_lwdn_1.inp -17.09607220197870 OK ( 0.22 sec) h2o_ot_lwdn_diis_1.inp -17.13832134601360 OK ( 0.25 sec) o2_ot_chol_1.inp -31.70785812512629 OK ( 0.33 sec) o2_ot_chol_diis_1.inp -31.82229826058806 OK ( 0.30 sec) o2_ot_lwdn_1.inp -31.70373819277468 OK ( 0.33 sec) o2_ot_lwdn_diis_1.inp -31.81621403029271 OK ( 0.34 sec) h2o_ot_precond_2.inp -15.99989407904090 OK ( 0.12 sec) h2o_ot_precond_3.inp -15.99989407904089 OK ( 0.13 sec) h2o_ot_precond_5.inp -15.99918948167220 OK ( 0.12 sec) h2o_ot_precond_6.inp -15.99918948167220 OK ( 0.13 sec) h2o_ot_precond_7.inp -15.97103079420189 OK ( 0.14 sec) h2o_ot_precond_8.inp -15.97103079420188 OK ( 0.12 sec) h2o_ot_precond_10.inp -16.03148125390909 OK ( 0.16 sec) h2o_ot_precond_11.inp -16.03148125390910 OK ( 0.12 sec) no_ot_precond_2.inp -24.42342773822932 OK ( 0.17 sec) no_ot_precond_3.inp -24.42342773822931 OK ( 0.19 sec) no_ot_precond_5.inp -24.52785846600641 OK ( 0.19 sec) no_ot_precond_6.inp -24.52785846600641 OK ( 0.26 sec) no_ot_precond_7.inp -24.50843741735971 OK ( 0.21 sec) no_ot_precond_8.inp -24.50843741735972 OK ( 0.23 sec) no_ot_precond_10.inp -24.51330398781535 OK ( 0.23 sec) no_ot_precond_11.inp -24.51330398781535 OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ot-refine-2 (264 of 303) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ot-refine-3 (271 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.18 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 ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.13 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328879 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.10 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 ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.14 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-excl-R (250 of 303) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-sym-5 (272 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.12 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 ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.14 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 ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-excl-G (252 of 303) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-9 (273 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 0.66 sec) ch4-gapw-issc-2.inp 0.1124131341943564E+01 OK ( 0.80 sec) no-gapw-issc-1.inp 0.2411487808532745E+03 OK ( 0.90 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 0.30 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 0.85 sec) he-polar-1.inp 0.136258E+02 OK ( 0.25 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-spin-spin-1 (269 of 303) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-mom-1 (274 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-elpa-qr si128-elpa.inp 0.24150048519605 OK ( 1.83 sec) si128-elpa-qr.inp 0.24150048519605 OK ( 1.91 sec) si128-elpa-qr-unsafe.inp 0.24150048519605 OK ( 1.68 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-elpa-qr (270 of 303) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/TAMC/regtest (275 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.06 sec) c_10_Al3Ni2.inp - OK ( 0.04 sec) c_10_aSm.inp - OK ( 0.02 sec) c_10_BaPtSb.inp - OK ( 0.03 sec) c_10_bB.inp - OK ( 0.45 sec) c_10_Bi2Te3.inp - OK ( 0.04 sec) c_10_bO2.inp - OK ( 0.02 sec) c_10_CaC6.inp - OK ( 0.04 sec) c_10_caswellsiverite.inp - OK ( 0.04 sec) c_10_Fe7W6.inp - OK ( 0.05 sec) c_10_H3Ho.inp - OK ( 0.06 sec) c_10_hgraphite.inp - OK ( 0.03 sec) c_10_LiNbO3.inp - OK ( 0.04 sec) c_10_Mo2B5.inp - OK ( 0.04 sec) c_10_omega.inp - OK ( 0.02 sec) c_10_WC.inp - OK ( 0.03 sec) c_12_Al2CdS4.inp - OK ( 0.02 sec) c_12_BPO4.inp - OK ( 0.03 sec) c_13_MoNi4.inp - OK ( 0.03 sec) c_13_PdS.inp - OK ( 0.04 sec) c_13_Te4Ti5.inp - OK ( 0.03 sec) c_14_cristaobalite.inp - OK ( 0.03 sec) c_14_keatite.inp - OK ( 0.07 sec) c_14_ST12.inp - OK ( 0.03 sec) c_15_BaS3.inp - OK ( 0.02 sec) c_15_chalcopyrite.inp - OK ( 0.03 sec) c_15_PZT.inp - OK ( 0.02 sec) c_15_stannite.inp - OK ( 0.03 sec) c_17_Al2Cu.inp - OK ( 0.03 sec) c_17_Al3Ti.inp - OK ( 0.03 sec) c_17_Al3Zr.inp - OK ( 0.03 sec) c_17_Al4Ba.inp - OK ( 0.04 sec) c_17_anatase.inp - OK ( 0.04 sec) c_17_aPa.inp - OK ( 0.02 sec) c_17_AsCuSiZr.inp - OK ( 0.04 sec) c_17_AuCu.inp - OK ( 0.03 sec) c_17_B50.inp - OK ( 0.19 sec) c_17_bBeO.inp - OK ( 0.07 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 ( 0.05 sec) c_17_Cu2Sb.inp - OK ( 0.03 sec) c_17_CuTi3.inp - OK ( 0.03 sec) c_17_Ga2Hf.inp - OK ( 0.04 sec) c_17_gCuTi.inp - OK ( 0.03 sec) c_17_HoCoGa5.inp - OK ( 0.04 sec) c_17_In2S3.inp - OK ( 0.07 sec) c_17_In.inp - OK ( 0.03 sec) c_17_Ir3Si.inp - OK ( 0.05 sec) c_17_Mn12Th.inp - OK ( 0.07 sec) c_17_Mn3O4.inp - OK ( 0.05 sec) c_17_MoB.inp - OK ( 0.04 sec) c_17_MoSi2.inp - OK ( 0.04 sec) c_17_N2.inp - OK ( 0.04 sec) c_17_NbNi8.inp - OK ( 0.06 sec) c_17_NbP.inp - OK ( 0.04 sec) c_17_PbO.inp - OK ( 0.04 sec) c_17_PPr4.inp - OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-sym-1 (262 of 303) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-13 (276 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/TAMC/regtest dimer.inp -31.336010768797884 OK ( 3.51 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/TAMC/regtest (275 of 303) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/NEB/regtest-1 (277 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715683763 OK ( 0.36 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715683762 OK ( 0.43 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200232898 OK ( 0.62 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200232893 OK ( 0.62 sec) h2o_ot_refine_3.inp -17.08884672065212 OK ( 0.26 sec) h2o_ot_refine_4.inp -17.11857283464188 OK ( 0.23 sec) o2_ot_refine_3.inp -31.60858514413051 OK ( 0.38 sec) o2_ot_refine_4.inp -31.58768162895350 OK ( 0.33 sec) h2o_ot_precond_1.inp -16.05766867329444 OK ( 0.17 sec) h2o_ot_precond_2.inp -16.06790080254974 OK ( 0.12 sec) h2o_ot_precond_3.inp -16.02559849783370 OK ( 0.20 sec) h2o_ot_precond_4.inp -15.85782186391533 OK ( 0.14 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-ot-refine-3 (271 of 303) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS (278 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.29 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.22 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.21 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.31 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.26 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.21 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.31 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.21 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.18 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.24 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.17 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.20 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-9 (273 of 303) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-11 (279 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.03 sec) c_27_CdSb.inp - OK ( 0.04 sec) c_27_Cementite.inp - OK ( 0.06 sec) c_27_CNCl.inp - OK ( 0.04 sec) c_27_Co2Si.inp - OK ( 0.07 sec) c_27_CrB.inp - OK ( 0.03 sec) c_27_Cu3Sb.inp - OK ( 0.03 sec) c_27_CuSbS2.inp - OK ( 0.04 sec) c_27_CuTe.inp - OK ( 0.03 sec) c_27_Fe2C.inp - OK ( 0.03 sec) c_27_FeB.inp - OK ( 0.04 sec) c_27_FeS2.inp - OK ( 0.03 sec) c_27_Ga3Pt5.inp - OK ( 0.04 sec) c_27_GeS.inp - OK ( 0.03 sec) c_27_gPu.inp - OK ( 0.02 sec) c_27_HgCl2.inp - OK ( 0.03 sec) c_27_I2.inp - OK ( 0.02 sec) c_27_KCNS.inp - OK ( 0.04 sec) c_27_MgB2C2.inp - OK ( 0.12 sec) c_27_MgB4.inp - OK ( 0.06 sec) c_27_MnP.inp - OK ( 0.04 sec) c_27_MoPt2.inp - OK ( 0.04 sec) c_27_PbCl2.inp - OK ( 0.03 sec) c_27_PtSn4.inp - OK ( 0.04 sec) c_27_ReSi2.inp - OK ( 0.03 sec) c_27_Sb2O3.inp - OK ( 0.04 sec) c_27_Sb2S3.inp - OK ( 0.04 sec) c_27_sGa.inp - OK ( 0.02 sec) c_27_SnS.inp - OK ( 0.03 sec) c_27_SSi2.inp - OK ( 0.03 sec) c_27_TiO2.inp - OK ( 0.08 sec) c_27_TiS2.inp - OK ( 0.03 sec) c_27_TlF.inp - OK ( 0.02 sec) c_28_aHg.inp - OK ( 0.02 sec) c_28_arsenic.inp - OK ( 0.02 sec) c_28_bPo.inp - OK ( 0.02 sec) c_28_CO.inp - OK ( 0.03 sec) c_28_corundum.inp - OK ( 0.04 sec) c_28_CoU.inp - OK ( 0.03 sec) c_28_CuPt.inp - OK ( 0.02 sec) c_28_Ga4Ni.inp - OK ( 0.04 sec) c_28_NH3.inp - OK ( 0.04 sec) c_28_NiSSb.inp - OK ( 0.03 sec) c_29_Al12W.inp - OK ( 0.04 sec) c_29_aN2.inp - OK ( 0.03 sec) c_29_BC8.inp - OK ( 0.03 sec) c_29_bixbyite.inp - OK ( 0.09 sec) c_29_SC16.inp - OK ( 0.05 sec) c_29_skutterudite.inp - OK ( 0.04 sec) c_2_aPu.inp - OK ( 0.05 sec) c_2_Cf.inp - OK ( 0.03 sec) c_2_P2I4.inp - OK ( 0.02 sec) c_31_aMn.inp - OK ( 0.10 sec) c_31_AsCu3S4.inp - OK ( 0.03 sec) c_31_C3Pu2.inp - OK ( 0.05 sec) c_31_cl16.inp - OK ( 0.03 sec) c_31_Cu5Zn8.inp - OK ( 0.08 sec) c_31_Fe4C.inp - OK ( 0.02 sec) c_31_MgAgAs.inp - OK ( 0.06 sec) c_31_MgSnCu4.inp - OK ( 0.08 sec) c_31_SiF4.inp - OK ( 0.04 sec) c_31_sulvanite.inp - OK ( 0.03 sec) c_31_zincblende.inp - OK ( 0.06 sec) c_32_Ag2O.inp - OK ( 0.04 sec) c_32_aPo.inp - OK ( 0.02 sec) c_32_aReO3.inp - OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-sym-3 (259 of 303) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/FE/regtest-3 (280 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524418272 OK ( 0.58 sec) h2o_pbe_mom_s1.inp -16.95846444426297 OK ( 0.52 sec) h2o_pbe_mom_s2.inp -16.85959056543650 OK ( 0.55 sec) h2o_pbe_mom_s3.inp -16.81975343065703 OK ( 0.49 sec) h2o_pbe_t1.inp -16.96729857610811 OK ( 0.58 sec) h2o_pbe_mom_t2.inp -16.87080862224983 OK ( 0.60 sec) h2o_pbe_mom_t3.inp -16.82720533371020 OK ( 0.57 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-mom-1 (274 of 303) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-spgr (281 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS C.inp -5.33863059845550 OK ( 2.93 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS (278 of 303) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-sto (282 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775250 OK ( 0.70 sec) 2gly_CI-NEB.inp -0.18925537289845 OK ( 0.77 sec) 2gly_EB-NEB.inp 49.27319370383506 OK ( 0.90 sec) 2gly_IT-NEB.inp 0.38518828458658 OK ( 0.68 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/NEB/regtest-1 (277 of 303) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/SWARM/regtest-glbopt-1 (283 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 2.03 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 1.44 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/FE/regtest-3 (280 of 303) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-properties/resp (284 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-sto H2O_t1.inp -75.65968909945671 OK ( 2.29 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-sto (282 of 303) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-pao-3 (285 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-spgr copper.inp 225 OK ( 0.68 sec) quartz.inp 154 OK ( 1.45 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-spgr (281 of 303) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.03 sec) c_17_rutile.inp - OK ( 0.05 sec) c_17_sCrFe.inp - OK ( 0.11 sec) c_17_SeTl.inp - OK ( 0.04 sec) c_17_Si2U3.inp - OK ( 0.04 sec) c_17_SiU3.inp - OK ( 0.04 sec) c_17_TCC.inp - OK ( 0.04 sec) c_17_ThH2.inp - OK ( 0.04 sec) c_17_V4Zn5.inp - OK ( 0.06 sec) c_17_zircon.inp - OK ( 0.05 sec) c_1_AsKSe2.inp - OK ( 0.03 sec) c_1_FeS2.inp - OK ( 0.03 sec) c_21_bainite.inp - OK ( 0.04 sec) c_21_bquartz.inp - OK ( 0.03 sec) c_21_CrSi2.inp - OK ( 0.03 sec) c_21_Mg2Ni.inp - OK ( 0.04 sec) c_22_Al5C3N.inp - OK ( 0.06 sec) c_22_bgraphite.inp - OK ( 0.03 sec) c_22_BN.inp - OK ( 0.03 sec) c_22_moissanite4.inp - OK ( 0.03 sec) c_22_moissanite6.inp - OK ( 0.04 sec) c_22_wurzite.inp - OK ( 0.02 sec) c_23_calcite.inp - OK ( 0.04 sec) c_23_Fe2P.inp - OK ( 0.04 sec) c_23_KAgCN2.inp - OK ( 0.05 sec) c_24_aLa.inp - OK ( 0.03 sec) c_24_AlB4Mg.inp - OK ( 0.04 sec) c_24_AlCCr2.inp - OK ( 0.04 sec) c_24_AlN3Ti4.inp - OK ( 0.06 sec) c_24_AsTi.inp - OK ( 0.04 sec) c_24_BNk.inp - OK ( 0.05 sec) c_24_CaCu5.inp - OK ( 0.03 sec) c_24_CaIn2.inp - OK ( 0.03 sec) c_24_CMo.inp - OK ( 0.05 sec) c_24_CoSn.inp - OK ( 0.03 sec) c_24_Ctb.inp - OK ( 0.05 sec) c_24_Cu2Te.inp - OK ( 0.03 sec) c_24_CuS.inp - OK ( 0.04 sec) c_24_graphite.inp - OK ( 0.04 sec) c_24_hcpA3.inp - OK ( 0.03 sec) c_24_idealo.inp - OK ( 0.04 sec) c_24_InNi2.inp - OK ( 0.04 sec) c_24_lavesC14.inp - OK ( 0.05 sec) c_24_lavesC36.inp - OK ( 0.06 sec) c_24_Li3N.inp - OK ( 0.04 sec) c_24_LiBC.inp - OK ( 0.05 sec) c_24_londsalite.inp - OK ( 0.04 sec) c_24_MoS2.inp - OK ( 0.05 sec) c_24_Na3As.inp - OK ( 0.03 sec) c_24_Ni3Sn.inp - OK ( 0.05 sec) c_24_NiAs.inp - OK ( 0.04 sec) c_24_sHex.inp - OK ( 0.03 sec) c_24_tridymite.inp - OK ( 0.05 sec) c_24_W2B5.inp - OK ( 0.06 sec) c_25_AgAuSe.inp - OK ( 0.03 sec) c_25_AlPS4.inp - OK ( 0.03 sec) c_25_BaS3.inp - OK ( 0.03 sec) c_27_aIrV.inp - OK ( 0.03 sec) c_27_aNp.inp - OK ( 0.04 sec) c_27_aS.inp - OK ( 0.06 sec) c_27_aU.inp - OK ( 0.02 sec) c_27_bP.inp - OK ( 0.02 sec) c_27_C3Cr7.inp - OK ( 0.13 sec) c_27_CaCl2.inp - OK ( 0.02 sec) c_27_CaTiO3.inp - OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-sym-2 (263 of 303) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/DFTB/regtest-debug (286 of 303) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/optimize_input/regtest-1 (287 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-13 pc-222.inp -0.176219641248E+02 OK ( 3.53 sec) check_ex_14.inp 0.005020140884419 OK ( 0.06 sec) test_ex_14.inp 0.005020140884419 OK ( 0.06 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 ( 0.05 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-13 (276 of 303) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/FE/regtest-2 (288 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.31 sec) LJ10_minhop_2.inp -0.28422124E-01 OK ( 0.30 sec) LJ10_mincrawl_1.inp -0.28421672E-01 OK ( 3.05 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/SWARM/regtest-glbopt-1 (283 of 303) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-lsroks (289 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/DFTB/regtest-debug ch2o_t01.inp 0.712276774819E+00 OK ( 0.38 sec) ch2o_t02.inp 0.712276774819E+00 OK ( 0.36 sec) ch2o_t03.inp 0.755534217819E+00 OK ( 0.46 sec) ch2o_t04.inp 0.718756134707E+00 OK ( 0.41 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/DFTB/regtest-debug (286 of 303) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/NEB/regtest-3 (290 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.10 sec) driver.inp 0.1072347063760514E+03 OK ( 0.51 sec) driver-restart.inp 0.1076965059321570E+03 OK ( 0.75 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/optimize_input/regtest-1 (287 of 303) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-linearscaling (291 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153457 OK ( 0.44 sec) He_pao_initguess_exp.inp -2.888972913350901 OK ( 0.31 sec) He_pao_initguess_fock.inp -2.888972913350901 OK ( 0.35 sec) He_pao_initguess_rotinv.inp -2.888972913350901 OK ( 0.28 sec) He_pao_initguess_gth.inp -2.888972913350901 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-pao-3 (285 of 303) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/SE/regtest-3-1 (292 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.32 sec) CH3OH_periodic.inp 2.456029 OK ( 0.30 sec) graphite.inp -1.073313 OK ( 0.58 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.33 sec) graphite_REPEAT.inp 0.006058 OK ( 0.60 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-properties/resp (284 of 303) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QMMM/QS/regtest-lrigpw (293 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.20 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.18 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.21 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 ( 0.19 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.20 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.19 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.20 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.18 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.16 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.24 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.17 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-11 (279 of 303) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-field (294 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 2.10 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/FE/regtest-2 (288 of 303) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-gauss (295 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-lsroks O2.inp -31.43642997434283 OK ( 1.28 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-lsroks (289 of 303) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-gal19 (296 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026097878 OK ( 1.01 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QMMM/QS/regtest-lrigpw (293 of 303) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-gal21 (297 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 0.77 sec) 2gly_IT-NEB-res.inp 0.38518828458658 OK ( 0.71 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/NEB/regtest-3 (290 of 303) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-fftw (298 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-gal19 test_gal.inp -2.717713309171427 OK ( 0.81 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-gal19 (296 of 303) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-elpa (299 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 0.34 sec) w3-filter.inp -51.14051793253209 OK ( 0.68 sec) w3-filter-2.inp -78.30555080313516 OK ( 0.26 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-linearscaling (291 of 303) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/ATOM/regtest-libxc (300 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-field efield.inp - OK ( 0.18 sec) dfield.inp - OK ( 0.09 sec) efield_md.inp 0.374760458659E-02 OK ( 0.88 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-field (294 of 303) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-spgr (301 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-elpa H2O-6.inp -17.14603641519601 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-elpa (299 of 303) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-plumed2 (302 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-fftw H2-big-1.inp -28.149134408985844 OK ( 0.73 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-fftw (298 of 303) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-quip (303 of 303) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555821 OK ( 0.19 sec) H-0.inp -0.319258384771667 OK ( 0.07 sec) H2-0.inp -0.993280881213762 OK ( 0.14 sec) H2.inp -0.037305167769230 OK ( 0.10 sec) H2O-MNDO.inp -12.913048351744978 OK ( 0.65 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/SE/regtest-3-1 (292 of 303) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-plumed2 water.inp -0.000549916245559 OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-plumed2 (302 of 303) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/ATOM/regtest-libxc He_4.inp -1.344281337758 OK ( 0.03 sec) C_tpss_libxc.inp -37.642908568791 OK ( 0.24 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/ATOM/regtest-libxc (300 of 303) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-quip Quip_Cu_LJ.inp 1232949.871903293998912 OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-quip (303 of 303) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-gal21 test_gal21.inp -2.729695004945872 OK ( 1.90 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-gal21 (297 of 303) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-spgr zro.inp 14 OK ( 0.07 sec) zro_print_atoms.inp - OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/Fist/regtest-spgr (301 of 303) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/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 ( 0.01 sec) g_d.g_d.inp 0.002890736790409 OK ( 0.01 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-2021-10-23_19-40-53/tests/Fist/regtest-gauss (295 of 303) done in 13.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.03 sec) c_8_Fe2P.inp - OK ( 0.04 sec) c_8_gSe.inp - OK ( 0.02 sec) c_8_Ni3S2.inp - OK ( 0.02 sec) c_9_LiNbO3.inp - OK ( 0.05 sec) c_9_moissanite.inp - OK ( 0.05 sec) c_9_NiS.inp - OK ( 0.03 sec) c_s24_CrCl3.inp - OK ( 0.04 sec) G_C1.inp - OK ( 0.02 sec) G_C2h.inp - OK ( 0.02 sec) G_C2.inp - OK ( 0.01 sec) G_C2v.inp - OK ( 0.01 sec) G_C3h.inp - OK ( 0.01 sec) G_C3.inp - OK ( 0.02 sec) G_C3v.inp - OK ( 0.02 sec) G_C4h.inp - OK ( 0.02 sec) G_C4.inp - OK ( 0.02 sec) G_C4v.inp - OK ( 0.02 sec) G_C5h.inp - OK ( 0.02 sec) G_C5.inp - OK ( 0.01 sec) G_C5v.inp - OK ( 0.02 sec) G_C6h.inp - OK ( 0.02 sec) G_C6.inp - OK ( 0.02 sec) G_C6v.inp - OK ( 0.01 sec) G_C7h.inp - OK ( 0.02 sec) G_C7.inp - OK ( 0.02 sec) G_C7v.inp - OK ( 0.02 sec) G_C8h.inp - OK ( 0.02 sec) G_C8.inp - OK ( 0.02 sec) G_C8v.inp - OK ( 0.01 sec) G_Ci.inp - OK ( 0.02 sec) G_Cinfv.inp - OK ( 0.02 sec) G_Cs.inp - OK ( 0.02 sec) G_D2d.inp - OK ( 0.01 sec) G_D2h.inp - OK ( 0.01 sec) G_D2.inp - OK ( 0.01 sec) G_D3d.inp - OK ( 0.02 sec) G_D3h.inp - OK ( 0.01 sec) G_D3.inp - OK ( 0.01 sec) G_D4d.inp - OK ( 0.02 sec) G_D4h.inp - OK ( 0.01 sec) G_D4.inp - OK ( 0.01 sec) G_D5d.inp - OK ( 0.01 sec) G_D5h.inp - OK ( 0.02 sec) G_D5.inp - OK ( 0.02 sec) G_D6d.inp - OK ( 0.01 sec) G_D6h.inp - OK ( 0.01 sec) G_D6.inp - OK ( 0.01 sec) G_D7d.inp - OK ( 0.01 sec) G_D7h.inp - OK ( 0.02 sec) G_D7.inp - OK ( 0.01 sec) G_D8d.inp - OK ( 0.01 sec) G_D8h.inp - OK ( 0.01 sec) G_D8.inp - OK ( 0.01 sec) G_Dinfh.inp - OK ( 0.01 sec) G_Ih.inp - OK ( 0.01 sec) G_I.inp - OK ( 0.03 sec) G_Kh.inp - OK ( 0.01 sec) G_Oh.inp - OK ( 0.01 sec) G_O.inp - OK ( 0.01 sec) G_S4.inp - OK ( 0.01 sec) G_S6.inp - OK ( 0.01 sec) G_S8.inp - OK ( 0.01 sec) G_Td.inp - OK ( 0.01 sec) G_Th.inp - OK ( 0.01 sec) G_T.inp - OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/tests/QS/regtest-sym-5 (272 of 303) done in 38.00 sec awk: fatal: cannot open file `/workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/status/REGTEST_TASK_RESULT-QS-regtest-ri-rpa' for reading: No such file or directory awk: fatal: cannot open file `/workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/status/REGTEST_TASK_RESULT-QS-regtest-ri-rpa' for reading: No such file or directory awk: fatal: cannot open file `/workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/status/REGTEST_TASK_RESULT-QS-regtest-ri-rpa' for reading: No such file or directory awk: fatal: cannot open file `/workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/status/REGTEST_TASK_RESULT-QS-regtest-ri-rpa' for reading: No such file or directory awk: fatal: cannot open file `/workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/status/REGTEST_TASK_RESULT-xTB-regtest-3' for reading: No such file or directory awk: fatal: cannot open file `/workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/status/REGTEST_TASK_RESULT-xTB-regtest-3' for reading: No such file or directory awk: fatal: cannot open file `/workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/status/REGTEST_TASK_RESULT-xTB-regtest-3' for reading: No such file or directory awk: fatal: cannot open file `/workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/status/REGTEST_TASK_RESULT-xTB-regtest-3' for reading: No such file or directory awk: fatal: cannot open file `/workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/status/REGTEST_TASK_RESULT-xTB-regtest-4' for reading: No such file or directory awk: fatal: cannot open file `/workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/status/REGTEST_TASK_RESULT-xTB-regtest-4' for reading: No such file or directory awk: fatal: cannot open file `/workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/status/REGTEST_TASK_RESULT-xTB-regtest-4' for reading: No such file or directory awk: fatal: cannot open file `/workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/status/REGTEST_TASK_RESULT-xTB-regtest-4' for reading: No such file or directory -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-10-23_19-40-53 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=61.73, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=19.154299999999953, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=13.635599999999995, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=9.019499999999999, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=6.699000000000002, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=3.97, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3620 Total number of tests 3620 GREPME 0 0 3620 0 3620 X Summary: correct: 3620 / 3620; 25min Status: OK -------------------------------------------------------------------------- Regtest took 1476.00 seconds. -------------------------------------------------------------------------- Sat Oct 23 20:05:28 UTC 2021 *************************** testing ended ******************************** EndDate: 2021-10-23 20:05:28+00:00