StartDate: 2021-03-06 19:52:19+00:00 CpuId: 32x Intel Xeon W 2000 / Scalable Bronze 3000 / Silver 4000 / Gold 5000 / 6000 / Platinum 8000 (Skylake), 14nm CommitSHA: 48a9b3d75196fc51a439791a272e037b7eddaff1 CommitTime: 2021-03-06 18:15:00 +0100 CommitAuthor: Matthias Krack CommitSubject: Match file and project name Trying to pull image cp2k-toolchain-mpich... success :-) Trying to pull image cp2k-pdbg... success :-) #################### Running Image cp2k-pdbg #################### ========== Fetching Git Commit ========== CommitSHA: 48a9b3d75196fc51a439791a272e037b7eddaff1 CommitTime: 2021-03-06 18:15:00 +0100 CommitAuthor: Matthias Krack CommitSubject: Match file and project name ========== Running Test ========== Switching to stable DBCSR version... Previous HEAD position was 46cd09284 Merge branch 'release-2.1.0' HEAD is now at 6c52382d9 Merge branch 'release-v2.1.0-rc16' Compiling cp2k... done. Checking benchmarks... Found 54 input files and 0 errors. ========== Running Regtests ========== Discovering programs ... cd /workspace/cp2k/regtesting/local/pdbg; /workspace/cp2k/tools/regtesting/do_regtest -quick -arch local -version pdbg -cp2kdir ../../../ *************************** testing started ****************************** started on Sat Mar 6 20:02:09 UTC 2021 configuration: local-pdbg regtesting location summary file: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09 regtesting location last dir: /workspace/cp2k/regtesting/local/pdbg/LAST-local-pdbg ---------------------------- Settings ------------------------------------ maxtasks = 32 numprocs = 2 OMP_NUM_THREADS = 1 cp2k_run_prefix = mpiexec --bind-to none -np 2 cp2k_run_postfix = cp2k_prefix = mpiexec --bind-to none -np 2 /workspace/cp2k/regtesting/local/pdbg/../../..//exe/local/cp2k.pdbg cp2k_postfix = cp2k_version = pdbg dir_triplet = local job_max_time = 400 leakcheck = NO doretest = no nobuild = build quick = quick shard = 1 / 1 skiptest = noskiptest do_unit_test = yes farming = no maxbuildtasks = 32 mem_limit = unlimited --------------------------- GIT ------------------------------------------ CommitSHA: 48a9b3d75196fc51a439791a272e037b7eddaff1 Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 7895a7efb7d2f07dc284cece6cc9474297b8dc55 Commmit SHA of submodule in exts/dbcsr: 6c52382d9d0b815b98b519acb3769386c61dc398 Commmit SHA of submodule in tools/prettify/fprettify: 2b2801bf91dd651c417c232bb891d407bf81085c CommitTime: 2021-03-06 18:15:00 +0100 CommitAuthor: Matthias Krack CommitAuthorEmail: matthias.krack@psi.ch CommitSubject: Match file and project name --------------------------- 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 115568 115568 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-10.2.0/bin/gcc CXX = /opt/cp2k-toolchain/install/gcc-10.2.0/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 -D__HAS_IEEE_EXCEPTIONS -D__CHECK_DIAG # WFLAGS = -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only # FCDEBFLAGS = -fbacktrace -ffree-form -fimplicit-none -std=f2008 -fsanitize=leak -fcheck=all,no-array-temps -ffpe-trap=invalid,zero,overflow -finit-derived -finit-real=snan -finit-integer=-42 -Werror=realloc-lhs -finline-matmul-limit=0 CFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O1 -fopenmp -I'/opt/cp2k-toolchain/install/mpich-3.3.2/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.8/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-5.1.2/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.16.1/include' -I'/opt/cp2k-toolchain/install/cosma-2.2.0/include' -I'/opt/cp2k-toolchain/install/elpa-2020.11.001/cpu/include/elpa_openmp-2020.11.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2020.11.001/cpu/include/elpa_openmp-2020.11.001/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-1ff93b3400b83e804f0f2e857e70c5e4133d9705/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-0.9.13/include' -I'/opt/cp2k-toolchain/install/SpLA-1.2.1/include' -I/opt/cp2k-toolchain/install/sirius-7.0.2/include -std=c11 -Wall -Wextra -Werror $(DFLAGS) FCFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O1 -fopenmp -I'/opt/cp2k-toolchain/install/mpich-3.3.2/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.8/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-5.1.2/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.16.1/include' -I'/opt/cp2k-toolchain/install/cosma-2.2.0/include' -I'/opt/cp2k-toolchain/install/elpa-2020.11.001/cpu/include/elpa_openmp-2020.11.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2020.11.001/cpu/include/elpa_openmp-2020.11.001/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-1ff93b3400b83e804f0f2e857e70c5e4133d9705/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-0.9.13/include' -I'/opt/cp2k-toolchain/install/SpLA-1.2.1/include' -I/opt/cp2k-toolchain/install/sirius-7.0.2/include $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) # LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -L'/opt/cp2k-toolchain/install/mpich-3.3.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/mpich-3.3.2/lib' -L'/opt/cp2k-toolchain/install/lapack-3.9.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/lapack-3.9.0/lib' -L'/opt/cp2k-toolchain/install/fftw-3.3.8/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/fftw-3.3.8/lib' -L'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/lib' -L'/opt/cp2k-toolchain/install/libxc-5.1.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxc-5.1.2/lib' -L'/opt/cp2k-toolchain/install/libsmm/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libsmm/lib' -L'/opt/cp2k-toolchain/install/libxsmm-1.16.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.16.1/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-2.2.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/cosma-2.2.0/lib' -L'/opt/cp2k-toolchain/install/elpa-2020.11.001/cpu/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/elpa-2020.11.001/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-1ff93b3400b83e804f0f2e857e70c5e4133d9705/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/quip-1ff93b3400b83e804f0f2e857e70c5e4133d9705/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-201229/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libvori-201229/lib' -L'/opt/cp2k-toolchain/install/SpFFT-0.9.13/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/SpFFT-0.9.13/lib' -L'/opt/cp2k-toolchain/install/SpLA-1.2.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/SpLA-1.2.1/lib' -L'/opt/cp2k-toolchain/install/sirius-7.0.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/sirius-7.0.2/lib' LIBS = -lsirius -lspla -lspfft -lsymspg -lvdwxc -lhdf5 -lhdf5_hl -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_pxgemm -lcosma -lgrid2grid -lscalapack -lxsmmf -lxsmm -ldl -lpthread -lsmm_dnn -lxcf03 -lxc -lint2 -lfftw3_mpi -lfftw3 -lfftw3_omp -lmpi -lmpicxx -llapack -lblas -lvori -lstdc++ -lstdc++ # FYPPFLAGS = -n --line-marker-format=gfortran5 -------------------------- Build-Tools ----------------------------------- =========== FC (pdbg) =========== mpif90 --version GNU Fortran (GCC) 10.2.0 Copyright (C) 2020 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== CC (pdbg) =========== /opt/cp2k-toolchain/install/gcc-10.2.0/bin/gcc --version gcc (GCC) 10.2.0 Copyright (C) 2020 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== AR (pdbg) =========== ar V GNU ar (GNU Binutils for Ubuntu) 2.34 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 (pdbg) ========== make --version GNU Make 4.2.1 Built for x86_64-pc-linux-gnu Copyright (C) 1988-2016 Free Software Foundation, Inc. License GPLv3+: GNU GPL version 3 or later This is free software: you are free to change and redistribute it. There is NO WARRANTY, to the extent permitted by law. ========= Python (pdbg) ========= /usr/bin/env python3 --version Python 3.8.5 ----------------------- External Modules --------------------------------- DBCSR Version: 2.1.0-rc16 (Development Version) ---------------------------- Modules ------------------------------------- Module system not installed. ------------------------ compiling cp2k ---------------------------------- make -j 32 ARCH=local VERSION=pdbg (make output is written to /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/make.out) make -j 32 ARCH=local VERSION=pdbg went fine (0 warnings) ------------------------ regtesting cp2k --------------------------------- ------------------------- dynamic libraries linked ----------------------- ldd /workspace/cp2k/regtesting/local/pdbg/../../..//exe/local/cp2k.pdbg : linux-vdso.so.1 (0x00007ffd54ba2000) liblsan.so.0 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/liblsan.so.0 (0x00007f5e6f8a7000) libspfft.so.0 => /opt/cp2k-toolchain/install/SpFFT-0.9.13/lib/libspfft.so.0 (0x00007f5e6f872000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.16.0/lib/libsymspg.so.1 (0x00007f5e6f823000) libhdf5.so.200 => /opt/cp2k-toolchain/install/hdf5-1.12.0/lib/libhdf5.so.200 (0x00007f5e6f32e000) libhdf5_hl.so.200 => /opt/cp2k-toolchain/install/hdf5-1.12.0/lib/libhdf5_hl.so.200 (0x00007f5e6f308000) libplumed.so => /opt/cp2k-toolchain/install/plumed-2.6.2/lib/libplumed.so (0x00007f5e6f2ff000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007f5e6f2f3000) libstdc++.so.6 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libstdc++.so.6 (0x00007f5e6f11e000) libz.so.1 => /lib/x86_64-linux-gnu/libz.so.1 (0x00007f5e6f102000) libgsl.so.25 => /opt/cp2k-toolchain/install/gsl-2.6/lib/libgsl.so.25 (0x00007f5e6ee4a000) libgslcblas.so.0 => /opt/cp2k-toolchain/install/gsl-2.6/lib/libgslcblas.so.0 (0x00007f5e6ee0d000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007f5e6edea000) libfftw3_mpi.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3_mpi.so.3 (0x00007f5e6edd2000) libfftw3.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3.so.3 (0x00007f5e6eb37000) libfftw3_omp.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3_omp.so.3 (0x00007f5e6eb2f000) libmpi.so.12 => /opt/cp2k-toolchain/install/mpich-3.3.2/lib/libmpi.so.12 (0x00007f5e6e824000) libmpicxx.so.12 => /opt/cp2k-toolchain/install/mpich-3.3.2/lib/libmpicxx.so.12 (0x00007f5e6e800000) libmpifort.so.12 => /opt/cp2k-toolchain/install/mpich-3.3.2/lib/libmpifort.so.12 (0x00007f5e6e781000) libgfortran.so.5 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libgfortran.so.5 (0x00007f5e6e4c6000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007f5e6e377000) libmvec.so.1 => /lib/x86_64-linux-gnu/libmvec.so.1 (0x00007f5e6e34b000) libgomp.so.1 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libgomp.so.1 (0x00007f5e6e30a000) libgcc_s.so.1 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libgcc_s.so.1 (0x00007f5e6e2f0000) libquadmath.so.0 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libquadmath.so.0 (0x00007f5e6e2a7000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007f5e6e0b3000) /lib64/ld-linux-x86-64.so.2 (0x00007f5e7019b000) librt.so.1 => /lib/x86_64-linux-gnu/librt.so.1 (0x00007f5e6e0a8000) libplumedKernel.so => /opt/cp2k-toolchain/install/plumed-2.6.2/lib/libplumedKernel.so (0x00007f5e6d8a7000) -------------------------------------------------------------------------- Copying tests into working directory ... Inside Docker, using normal copy ... done! CP2K supports: cp2kflags: omp libint fftw3 libxc pexsi elpa parallel mpi3 scalapack quip smm_dnn smm xsmm plumed2 has_ieee_exceptions spglib sirius check_diag 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/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/test/UNIT/parallel_rng_types_unittest (1 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/UNIT/parallel_rng_types_unittest (1 of 273) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/test/UNIT/memory_utilities_unittest (2 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/UNIT/memory_utilities_unittest memory_utilities_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/UNIT/memory_utilities_unittest (2 of 273) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/test/UNIT/libcp2k_unittest (3 of 273) Starting unit test in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/test/UNIT/grid_unittest (4 of 273) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-corr_dipm (5 of 273) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-admm-gapw (6 of 273) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-rs-dhft (7 of 273) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-sos-mp2-lr (8 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/UNIT/grid_unittest grid_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/UNIT/grid_unittest (4 of 273) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-rpa-lr (9 of 273) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-mp2-lr (10 of 273) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-xastdp (11 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/UNIT/libcp2k_unittest (3 of 273) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-gw2x (12 of 273) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-negf (13 of 273) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-negf-fft (14 of 273) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-ri-rpa-axk (15 of 273) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-ri-rpa-rse (16 of 273) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-cdft-hirshfeld-2 (17 of 273) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-cdft-hirshfeld (18 of 273) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/SIRIUS/regtest-1 (19 of 273) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-embed (20 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615106 OK ( 2.95 sec) He+-noconstraint.inp -2.05007934458407 OK ( 0.89 sec) H-noconstraint.inp -0.45734465780303 OK ( 0.86 sec) HeH-cdft-1.inp 1.135281643193 OK ( 0.68 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.60 sec) HeH-cdft-3.inp 1.197176182585 OK ( 0.67 sec) HeH-cdft-4.inp 1.567706385507 OK ( 0.74 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-cdft-hirshfeld (18 of 273) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-pod (21 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -6.235769997144019 OK ( 7.60 sec) H2O-srLDAlrMP2.inp -14.953293495369577 OK ( 8.81 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-rs-dhft (7 of 273) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-debug-1 (22 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-cdft-hirshfeld-2 HeH-noconstraint.inp -3.01067446615106 OK ( 2.90 sec) HeH-cdft-state-1.inp 0.161058337229 OK ( 1.73 sec) HeH-cdft-state-2.inp 1.849710970093 OK ( 3.39 sec) HeH-mixed-cdft-1.inp 204.357138289235 OK ( 1.12 sec) HeH-mixed-cdft-2.inp 154.149819064062 OK ( 1.08 sec) HeH-mixed-cdft-3.inp -2.80477609770157 OK ( 1.13 sec) HeH-mixed-cdft-8.inp 204.357138289234 OK ( 0.92 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-cdft-hirshfeld-2 (17 of 273) done in 23.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757753309 OK ( 15.57 sec) Cubic_RPA_RSE_H2.inp -1.174785704100755 OK ( 3.71 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-ri-rpa-rse (16 of 273) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-debug-2 (23 of 273) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-debug-3 (24 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.861102330661851 OK ( 14.11 sec) H2O-sos-mp2-lr.inp -16.861066997407878 OK ( 12.78 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-sos-mp2-lr (8 of 273) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-cdft-diag (25 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 7.08 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 23.35 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-corr_dipm (5 of 273) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/xTB/regtest-1 (26 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507405786458 OK ( 18.28 sec) RPA_AXK_H2O_svd.inp -17.230359322896387 OK ( 18.15 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-ri-rpa-axk (15 of 273) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/xTB/regtest-2 (27 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.847828958556690 OK ( 11.11 sec) H2O-ri-rpa-lr-mme.inp -16.851159582022152 OK ( 4.30 sec) H2O-rpa-axk-lr.inp -16.840956522842585 OK ( 11.28 sec) H2O-rpa-cubic-lr.inp -16.867724875646694 OK ( 12.34 sec) H2O-rpa-cubic-lr-mme.inp -16.857667482757179 OK ( 5.14 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-rpa-lr (9 of 273) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/xTB/regtest-3 (28 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373260414 OK ( 8.72 sec) H2O-mp2-gpw-lr.inp -16.964068900720925 OK ( 5.11 sec) H2O-ri-mp2-lr.inp -16.861821881789247 OK ( 8.78 sec) H2O-ri-mp2-lr-mme.inp -16.856287095036549 OK ( 24.03 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-mp2-lr (10 of 273) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/xTB/regtest-4 (29 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-negf li_chain.inp - OK ( 57.42 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-negf (13 of 273) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/xTB/regtest-5 (30 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 75.08 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-negf-fft (14 of 273) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/xTB/regtest-debug (31 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327501134 OK ( 2.70 sec) H2O-32-xtb-ls-2.inp -46.150675466617479 OK ( 0.80 sec) H2O-32-xtb-ls-3.inp -92.315985244652168 OK ( 0.99 sec) H2O-32-xtb-ls-4.inp -92.315984055047451 OK ( 1.19 sec) H2O-32-xtb-ls-5.inp -92.315984900840064 OK ( 1.21 sec) H2O-32-xtb-ls-6.inp -92.315984055047451 OK ( 1.19 sec) H2O-32-xtb-ls-7.inp -92.315984880279331 OK ( 1.10 sec) H2O-32-xtb-ls-8.inp -92.315984903564384 OK ( 1.19 sec) H2O-xtb-tc2-1.inp -92.315984177510856 OK ( 1.21 sec) H2O-xtb-tc2-2.inp -92.315984177511325 OK ( 1.11 sec) H2O-32-xtb-trs4.inp -46.150675498649136 OK ( 0.69 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498649136 OK ( 0.75 sec) h2o_vib.inp 1465.664690 OK ( 3.76 sec) tmol.inp -41.908538858132438 OK ( 1.07 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/xTB/regtest-4 (29 of 273) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-almo-strong (32 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/xTB/regtest-3 NdF3.inp -16.30904020314352 OK ( 0.41 sec) h2o_rtp.inp -5.76549019124210 OK ( 8.67 sec) h2o_emd.inp -5.76683221354590 OK ( 6.44 sec) si8_wan.inp -14.36403406802527 OK ( 2.53 sec) si_kp.inp -14.75266668155255 OK ( 4.78 sec) tmol.inp -41.90853885813242 OK ( 1.22 sec) ch2o.inp -7.84456570305607 OK ( 0.47 sec) ch2o_print.inp -7.84456570305607 OK ( 0.57 sec) ch2o_cube.inp -7.84456570305607 OK ( 1.54 sec) ch2o_dens.inp -7.84456570305607 OK ( 2.24 sec) ch2o_loc.inp -13.55045387785789 OK ( 2.23 sec) ch2o_mos.inp -7.84456570305607 OK ( 1.18 sec) si_print.inp -14.75266668154362 OK ( 5.44 sec) si_band.inp -14.75266668154362 OK ( 3.84 sec) H2O-geo-pdos.inp -5.76984102056605 OK ( 0.59 sec) graphite-stm.inp -7.91352193418838 OK ( 5.57 sec) si_dos.inp -14.75266668154362 OK ( 3.83 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/xTB/regtest-3 (28 of 273) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-elpa-2 (33 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-debug-3 h2o_pbe0.inp 0.157066941183E+02 OK ( 48.27 sec) h2o_pbe0_admm.inp 0.159060491448E+02 OK ( 52.11 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-debug-3 (24 of 273) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-cdft-5 (34 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-elpa-2 H2O-elpa-redistribute.inp -16.973327966484160 OK ( 0.68 sec) H2O-elpa-redistribute-forced.inp -16.973327966484160 OK ( 0.61 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-elpa-2 (33 of 273) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Pimd/regtest-1 (35 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010501961 OK ( 2.83 sec) H2O-field-gopt-lsd.inp -5.76960970095176 OK ( 4.86 sec) H2O-field.inp - OK ( 18.78 sec) H2O-field-lsd.inp -5.76948986131183 OK ( 1.11 sec) HF-field.inp -5.62817044142138 OK ( 2.51 sec) HF-field-gopt.inp -5.66007154308032 OK ( 1.86 sec) HF-field-debug.inp - OK ( 14.86 sec) HF-dfilter-debug.inp - OK ( 8.06 sec) HF-dfield-gopt.inp -5.66113975866155 OK ( 3.17 sec) HF-dfield.inp -5.66099020966660 OK ( 1.18 sec) HF-dfield-debug.inp - OK ( 7.86 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.28 sec) HF-loc-field-gopt.inp -5.66976248311415 OK ( 2.36 sec) HF-loc-field-debug.inp - OK ( 2.77 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/xTB/regtest-2 (27 of 273) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Pimd/regtest-2 (36 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/xTB/regtest-debug ch2o_t01.inp 0.108915750509E+01 OK ( 0.86 sec) ch2o_t02.inp 0.108915750509E+01 OK ( 0.84 sec) ch2o_t03.inp 0.114591982142E+01 OK ( 2.40 sec) ch2o_t04.inp 0.109829662200E+01 OK ( 7.72 sec) ch2o_t05.inp 0.226843652140E+02 OK ( 1.06 sec) ch2o_t06.inp 0.230117849452E+02 OK ( 2.73 sec) ch3br_nonbond_2.inp -11.78062819229340 OK ( 2.38 sec) ch3br_nonbond.inp -11.78062802267188 OK ( 0.34 sec) ch3br_atprop_nonbond.inp -11.78101985876920 OK ( 33.53 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/xTB/regtest-debug (31 of 273) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-mp2-grad (37 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-almo-strong atomic-water.inp -33.939454720715972 OK ( 16.89 sec) bn.inp -50.599959228811898 OK ( 18.36 sec) BNH2-sheet.inp -13.641848377424100 OK ( 13.23 sec) FH-chain.strong.inp -98.638850796748443 OK ( 4.07 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-almo-strong (32 of 273) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-kp-2 (38 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-pod helium-pbe-3A.inp -5.07324596212946 OK ( 17.51 sec) helium-pbe-4A.inp -5.08059541259761 OK ( 18.07 sec) helium-pbe-5A.inp -5.08297666385947 OK ( 12.98 sec) ethylene-pbe-4A.inp -26.56120428945648 OK ( 22.08 sec) furane-pbe-4A.inp -80.83277823390671 OK ( 58.89 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-pod (21 of 273) done in 137.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-pao-2 (39 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/xTB/regtest-1 ch2o.inp -7.84456570296342 OK ( 2.51 sec) ch2o_geo.inp -7.84652942485170 OK ( 0.71 sec) ch2o_lsd.inp -7.19650182424155 OK ( 4.50 sec) ch2o_smear.inp -7.19650182424155 OK ( 3.87 sec) tmol.inp -41.90853885813242 OK ( 1.01 sec) h2.inp -1.03458111733093 OK ( 0.76 sec) h2_kab.inp -0.99816595710836 OK ( 0.78 sec) h2o-md.inp -185.14802701162782 OK ( 17.23 sec) h2o_str.inp -5.76547341028038 OK ( 6.35 sec) h2o-atprop.inp -185.16704903779501 OK ( 19.20 sec) h2o-atprop0.inp -187.45499307089000 OK ( 2.92 sec) si_geo.inp -14.55678348978411 OK ( 3.89 sec) si_kp.inp -14.75431646565682 OK ( 42.36 sec) h2o_dimer.inp -11.54506384130838 OK ( 2.42 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/xTB/regtest-1 (26 of 273) done in 128.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-tddfpt-2 (40 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102558 OK ( 1.38 sec) He2H-cdft-state-1a.inp 1.594524947124 OK ( 2.90 sec) He2H-cdft-state-1b.inp 0.515235783272 OK ( 5.52 sec) He2H-cdft-state-2a.inp 1.994632273692 OK ( 5.03 sec) He2H-cdft-state-2b.inp 1.852668458844 OK ( 2.41 sec) He2H-mixed-cdft-1.inp -6.84813719586394 OK ( 2.29 sec) He2H-mixed-cdft-2.inp -7.90368524009996 OK ( 2.22 sec) He2H-mixed-cdft-3.inp -5.78009324694075 OK ( 1.69 sec) He2H-mixed-cdft-4.inp -6.73674733904726 OK ( 8.47 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-cdft-5 (34 of 273) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-tddfpt-3 (41 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-gw2x H2O-B3LYP-pseudo_cano.inp 538.170258 OK ( 24.94 sec) H2O-B3LYP-GW2Xs.inp 537.831758 OK ( 24.27 sec) HCN-PBE0-SCS_GW2X.inp 404.819361 OK ( 13.31 sec) O2-HF-uks.inp 524.866496 OK ( 4.57 sec) CH3F-PBEh-admm-pseudo.inp 679.556996 OK ( 55.87 sec) Ne-pbc-shortrange.inp 904.378971 OK ( 4.62 sec) Ne-pbc-truncated.inp 919.922795 OK ( 5.50 sec) SiH4-HF-xps_only.inp 106.675736 OK ( 13.93 sec) SiH4-BHandHLYP-xps_only.inp 106.089668 OK ( 19.44 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-gw2x (12 of 273) done in 180.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-p-efield (42 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636671E+00 OK ( 16.02 sec) h2o_polar.inp 0.164538039002E+02 OK ( 20.34 sec) h2o_pdip.inp 0.961018561811E+00 OK ( 11.50 sec) h2o_periodic.inp 0.139741440658E+02 OK ( 15.17 sec) h2o_gga.inp 0.163373158129E+02 OK ( 45.25 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 54.49 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-debug-1 (22 of 273) done in 172.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-mp2-stress (43 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.34857884918434 OK ( 13.26 sec) CH3-BP-MO_NO_DIAG.inp -7.34857884918434 OK ( 14.23 sec) CH3-BP-CAUCHY.inp -7.34857884918429 OK ( 13.99 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244367959411 OK ( 7.80 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.50560527586207 OK ( 14.00 sec) H2O-ADMMP-OPTX.inp -16.84585714177490 OK ( 4.46 sec) O2-triplet-ADMMS.inp -31.32005439237686 OK ( 37.32 sec) MD-1.inp -8.05212222523955 OK ( 28.87 sec) H2-geo-ALL.inp -1.15560300364639 OK ( 18.91 sec) MD-2-ALL.inp -8.05318571872191 OK ( 23.57 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-admm-gapw (6 of 273) done in 191.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-ri-rpa (44 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846678 OK ( 3.55 sec) He2-cdft-diag-1.inp -4.526329437291668 OK ( 3.89 sec) He2-cdft-diag-2.inp -4.526329530761017 OK ( 3.87 sec) He2-mixed-cdft-diag-1.inp 444.493157682011 OK ( 2.16 sec) He2-mixed-cdft-diag-2.inp 0.120864933551 OK ( 2.08 sec) He2-mixed-cdft-diag-3.inp 444.493471275990 OK ( 2.20 sec) He2-mixed-cdft-diag-5.inp 444.493471275990 OK ( 2.09 sec) He2-mixed-cdft-diag-6.inp 34.273313989933 OK ( 2.11 sec) He2-mixed-cdft-diag-7.inp 535.869873289154 OK ( 2.18 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112134187 OK ( 3.39 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417284441 OK ( 3.32 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790169552 OK ( 2.22 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520310 OK ( 23.87 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492841 OK ( 21.41 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075424475 OK ( 28.03 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550177298 OK ( 25.70 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401325 OK ( 13.99 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-cdft-diag (25 of 273) done in 170.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071194 OK ( 57.12 sec) ice.inp -46.31849039724638 OK ( 16.80 sec) ice2.inp -46.30633640910414 OK ( 33.82 sec) Ru_geo.inp -7.01246011344052 OK ( 26.55 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/xTB/regtest-5 (30 of 273) done in 140.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-kg (45 of 273) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-ec (46 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-debug-2 h2o_lri.inp 0.216331285456E+02 OK ( 49.07 sec) h2o_pade_fd.inp 0.164539007391E+02 OK ( 49.58 sec) h2o_hfx.inp 0.155040875038E+02 OK ( 19.01 sec) h2o_hfx_admm.inp 0.151709407272E+02 OK ( 61.03 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-debug-2 (23 of 273) done in 186.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-gpw-4 (47 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/SIRIUS/regtest-1 Au.inp -147.225566687649092 OK ( 33.07 sec) Fe.inp -253.637351930691523 OK ( 22.26 sec) Fe_dos.inp -253.637351930691523 OK ( 22.67 sec) He-full-potential.inp -2.834735467787787 OK ( 91.87 sec) SrVO.inp -156.376729558316811 OK ( 38.18 sec) LiF.inp -36.658529467552988 OK ( 8.10 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/SIRIUS/regtest-1 (19 of 273) done in 225.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-gpw-8 (48 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-mp2-stress H2O_stress_an.inp -5.25550170580E-01 OK ( 5.28 sec) H2O_stress_numdiag_mme.inp 7.69448733614E-02 OK ( 8.31 sec) H2_stress_num.inp -3.92969741773E+00 OK ( 12.16 sec) H2_stress_num_mme.inp -1.10026731246E+00 OK ( 8.39 sec) CH3_stress_an.inp 1.66383005249E+01 OK ( 12.96 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-mp2-stress (43 of 273) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-gpw-2-3 (49 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.182932E+00 OK ( 17.99 sec) ch2o_t2.inp 0.241502E+00 OK ( 26.24 sec) ch2o_t3.inp 0.182932E+00 OK ( 15.65 sec) ch2o_t4.inp 0.241502E+00 OK ( 10.85 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-tddfpt-3 (41 of 273) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-sccs-3 (50 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766973106032903 OK ( 12.84 sec) H2O_grad_gpw.inp -16.990049611859916 OK ( 13.66 sec) H2_H2_no_freeHFX.inp -2.307711033963786 OK ( 7.41 sec) O2_dyn.inp -31.519148246527696 OK ( 8.76 sec) O2_dyn_mme.inp 0.50585576 OK ( 18.94 sec) CH_dyn_screen.inp -5.700371305132012 OK ( 10.64 sec) MOM_MP2_geoopt.inp -13.969020199563849 OK ( 11.22 sec) H2O_MD_mme.inp -17.056807611801162 OK ( 15.66 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-mp2-grad (37 of 273) done in 111.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-gpw-5 (51 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.84964 OK ( 11.43 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21160 OK ( 10.09 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.96469 OK ( 12.55 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.23197 OK ( 9.33 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87160 OK ( 14.29 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.86884 OK ( 11.50 sec) no_pbe_uks_d_tddfpt.inp 0.28494 OK ( 13.59 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-tddfpt-2 (40 of 273) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-hfx (52 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665380048854 OK ( 17.99 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239110396 OK ( 21.25 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-sccs-3 (50 of 273) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-hfx-2 (53 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759379977 OK ( 1.25 sec) H2O-sl.inp -16.68704759379970 OK ( 1.72 sec) H2O-lsd-c.inp -16.68704759379976 OK ( 1.39 sec) H2O-lsd-sl.inp -16.68704759379970 OK ( 1.85 sec) H2O-lsd-c_ic.inp -16.68704759379976 OK ( 1.43 sec) H2O-lsd-sl_ic.inp -16.68704759379970 OK ( 1.87 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-hfx-2 (53 of 273) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-7-1 (54 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.875010 OK ( 3.39 sec) Ne-LDA-e_range.inp 829.640328 OK ( 2.34 sec) H2O-B3LYP-full.inp 519.822873 OK ( 23.92 sec) H2O-B3LYP-full-restart.inp - OK ( 1.54 sec) CO-PBE0.inp 519.471902 OK ( 9.37 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 65.13 sec) H2O-32-ot_solver.inp 500.422869 OK ( 26.95 sec) Ne-pbc-truncated.inp 890.773794 OK ( 4.99 sec) Ne-pbc-truncated-tc_metric.inp 890.780820 OK ( 6.86 sec) Ne-pbc-shortrange.inp 890.608044 OK ( 4.17 sec) Ne-pbc-shortrange-sr_metric.inp 890.609224 OK ( 5.25 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.615305 OK ( 4.98 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 57.76 sec) CH3-PBE-uks.inp 265.243341 OK ( 74.89 sec) Ar-HF-2p-SOC-rcs.inp 261.349222 OK ( 3.65 sec) Ar-HF-2p-SOC-os.inp 261.347679 OK ( 4.39 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-xastdp (11 of 273) done in 322.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-mom-2 (55 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221375802 OK ( 11.42 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849243636 OK ( 9.88 sec) RI_RPA_CH3.inp -7.415612316029156 OK ( 14.05 sec) RI_RPA_H2O_SYRK.inp -17.145691221375802 OK ( 11.39 sec) RI_RPA_minimax_H_atom.inp -0.510122901484671 OK ( 4.70 sec) RI_RPA_H2O_minimax.inp -17.145691263470997 OK ( 11.55 sec) RI_RPA_H2O_PBE0.inp -17.122863632433329 OK ( 12.00 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055309 OK ( 15.90 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463747320 OK ( 5.55 sec) RI_RPA_H2O_svd.inp -17.145632690184605 OK ( 11.26 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315844659 OK ( 9.88 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-ri-rpa (44 of 273) done in 134.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-gw (56 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.132381008153622 OK ( 2.31 sec) H2_H2O_ec.inp -18.464108628179222 OK ( 5.25 sec) H2_H2O_ecprim.inp -18.407102543305889 OK ( 3.71 sec) 2H2O_ecmao.inp -34.083890171069775 OK ( 14.12 sec) 2H2O_ecmao2.inp -34.502439004126821 OK ( 70.59 sec) H2O_ec.inp -17.262953794247284 OK ( 2.99 sec) HF_ec_dipole.inp -24.891706036834897 OK ( 8.06 sec) HF_ec_field.inp -24.890870603139035 OK ( 8.07 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-ec (46 of 273) done in 127.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-rel (57 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-kg H2_MD.inp -3.154884775567068 OK ( 20.05 sec) H2_MD-2.inp -3.154887611239838 OK ( 15.91 sec) H2_MD-3.inp -2.128219654053329 OK ( 10.98 sec) H2-libxc.inp -3.045353063882915 OK ( 1.05 sec) H2-libxc-ot.inp -3.045353063674076 OK ( 3.82 sec) H2-libxc-diag.inp -3.045353063886820 OK ( 1.98 sec) geo-phase-1.inp -2.229629661035623 OK ( 24.07 sec) geo-phase-2.inp - OK ( 0.21 sec) H2_KG-1.inp -3.085715087444311 OK ( 1.28 sec) H2_KG-2.inp -3.226998430756561 OK ( 5.03 sec) H2_H2O-xcLC.inp -18.143825548681093 OK ( 1.94 sec) H2_H2O-xcLLP.inp -18.143534965542166 OK ( 1.83 sec) H2_H2O-xcPW86.inp -18.143043341041931 OK ( 1.90 sec) H2_H2O-xcPW91.inp -18.142668217740297 OK ( 1.98 sec) H2_H2O-xcT92.inp -18.143724635395206 OK ( 1.94 sec) H2_H2O_ks.inp -18.130229623675490 OK ( 3.88 sec) H2_H2O_lsks.inp -18.130225855669281 OK ( 3.34 sec) H2-none.inp -3.359679873504633 OK ( 3.10 sec) H2_H2O-vdW.inp -18.149003391709474 OK ( 2.08 sec) H2_H2O-lri.inp 0.00011458 OK ( 8.97 sec) H2_H2O-kglri.inp -18.315743013320521 OK ( 9.34 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-kg (45 of 273) done in 153.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-admm-qps (58 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24968568154571 OK ( 11.98 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94939353581146 OK ( 11.22 sec) h2o_pbe0_admm-none_mom_s2.inp -16.86211842868141 OK ( 15.12 sec) h2o_pbe0_admm-none_t1.inp -16.96838171290687 OK ( 12.24 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87134031959955 OK ( 15.03 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-mom-2 (55 of 273) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-sccs-1 (59 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636360942499 OK ( 39.97 sec) H2O_H2_pbe_mp2.inp -18.317851232516876 OK ( 39.86 sec) H2O_H2_pbe_rpa_restart.inp -18.361085676983109 OK ( 11.67 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805928394 OK ( 71.13 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711906 OK ( 11.56 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558172 OK ( 11.44 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244854 OK ( 20.63 sec) H2O_H2_pbe_grid.inp -18.324624974105113 OK ( 34.71 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387279 OK ( 9.87 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378200 OK ( 8.94 sec) H_H_given_embed.inp -0.490806789474799 OK ( 2.94 sec) H2O_H2_pbe_baerends_uks.inp -18.324676017164066 OK ( 64.18 sec) H2O_H2_pbe_FAB.inp -18.382658542704174 OK ( 54.69 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-embed (20 of 273) done in 402.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-kp-1 (60 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092199812564026 OK ( 4.04 sec) G0W0_H2O_PBE0_ADMM.inp -17.094819020855248 OK ( 5.48 sec) evGW_H2O_PBE.inp -17.052437673859085 OK ( 4.63 sec) evGW_H2O_PBE_Fermi_level_offset.inp -17.102203855180541 OK ( 11.55 sec) evGW_OH_PBE.inp -16.414920515696284 OK ( 7.22 sec) evGW_H2O_PBE_RI_HFX.inp -13.112474185082259 OK ( 4.36 sec) G0W0_H2O_PBE_periodic.inp -17.144843116445031 OK ( 26.34 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 3.30 sec) evGW_OH_PBE_svd.inp -16.452864482270812 OK ( 7.28 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.176028671426266 OK ( 4.57 sec) scGW0_H2O_PBE.inp -17.118441200805226 OK ( 4.44 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-gw (56 of 273) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-kp-3 (61 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420861030 OK ( 3.92 sec) H2O-field-gopt-lsd.inp -16.84348812829850 OK ( 6.34 sec) H2O-field.inp -15.90320150373310 OK ( 1.07 sec) H2O-field-lsd.inp -15.92914916395209 OK ( 1.79 sec) HF-field.inp -24.70767796237152 OK ( 8.24 sec) HF-field-gopt.inp -24.70292863028947 OK ( 23.18 sec) HF-field-debug.inp - OK ( 41.30 sec) HF-dfilter-debug.inp - OK ( 23.31 sec) HF-dfield-gopt.inp -24.70417205608756 OK ( 16.92 sec) HF-dfield.inp -24.70404339826452 OK ( 8.41 sec) HF-dfield-debug.inp - OK ( 38.98 sec) HF-loc-field.inp -24.70412191165784 OK ( 8.52 sec) HF-loc-field-gopt.inp -24.72100063320912 OK ( 26.00 sec) HF-loc-field-debug.inp - OK ( 19.69 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-p-efield (42 of 273) done in 248.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-slab (62 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913408372 OK ( 19.33 sec) H2O_sccs_td_cd5_fg.inp -17.23638536606790 OK ( 22.62 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-sccs-1 (59 of 273) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/ATOM/regtest-pseudo (63 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300650711 OK ( 5.81 sec) si8_kerker.inp -31.15224294859109 OK ( 5.66 sec) si8_pulay.inp -31.16058546019528 OK ( 5.85 sec) si8_broy.inp -31.14863007620929 OK ( 5.84 sec) si8_pulay_md.inp -31.16148751713601 OK ( 23.03 sec) si8_pulay_skip.inp -31.16145405092679 OK ( 10.34 sec) si8_pulay_reduce.inp -31.16058546019456 OK ( 6.01 sec) si8_pulay_restore.inp -31.16058546019528 OK ( 5.76 sec) si8_pulay_inverse.inp -31.16058546019466 OK ( 5.69 sec) si8_pulay_inv_dbcsr.inp -31.16058546018997 OK ( 6.12 sec) si8_pulay_off.inp -33.01431207828132 OK ( 5.75 sec) si8_pmix_nosmear_mocubes.inp -31.18760296986715 OK ( 5.95 sec) si8_pulay_mocubes.inp -31.16058546019528 OK ( 5.87 sec) si7c_kerker_test4.inp -32.89092890929133 OK ( 7.33 sec) si7c_kerker_test4_nopmix.inp -32.96309487122829 OK ( 7.12 sec) si7c_pulay_gapw.inp -32.83710556026522 OK ( 10.06 sec) si7c_broy_gapw.inp -32.76991775845821 OK ( 10.78 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474208415 OK ( 13.69 sec) si7c_broy_gapw_a04_restart.inp -32.70494373738998 OK ( 2.57 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168873953 OK ( 13.37 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-gpw-5 (51 of 273) done in 191.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/DFTB/regtest-scc (64 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089241 OK ( 2.07 sec) H2O-hfx-2.inp -75.88215405089242 OK ( 2.27 sec) H2O-hfx-3.inp -75.90339016479437 OK ( 2.12 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 6.49 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 6.99 sec) H2O_pw.inp -3.7204188635 OK ( 5.21 sec) H2O_pw_a.inp -3.7270114713 OK ( 5.22 sec) H2O_pw_b.inp -1.9046706475 OK ( 4.68 sec) 4H2O-disk.inp -301.75610704463941 OK ( 8.35 sec) 4H2O-mix-disk-ram.inp -301.75610704463941 OK ( 8.58 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704463941 OK ( 18.30 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 20.75 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 12.90 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 14.25 sec) H2O-hfx-atprop.inp -16.95511512921457 OK ( 2.50 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 12.53 sec) H2O-hfx-ls-rtp.inp -16.83980778496803 OK ( 6.54 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496803 OK ( 6.61 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 10.78 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 13.18 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-hfx (52 of 273) done in 199.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/DFTB/regtest-scc-2 (65 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28391764 OK ( 0.78 sec) si8_broy_stm.inp -30.92831595126392 OK ( 5.33 sec) si8_broy_wc.inp 1902.3456224558 OK ( 4.33 sec) si8_broy_wc_crazy.inp 149.4750128550 OK ( 7.46 sec) si8_broy_wc_crazy_ene.inp 154.1072048800 OK ( 7.57 sec) si8_broy_dav_t300.inp -30.97124289409891 OK ( 6.33 sec) si8_broy_dav_t300_r.inp -31.06536104797030 OK ( 8.57 sec) si8_broy_dav_t5000_r.inp -31.15851464215474 OK ( 6.00 sec) si8_broy_dav_t300_lsd.inp -30.97300207097157 OK ( 10.76 sec) si8_broy_std_md.inp -31.06548770703470 OK ( 15.65 sec) si8_broy_dav_md.inp -31.07283550686586 OK ( 15.96 sec) si8_broy_davsparse_md.inp -31.06607603274047 OK ( 15.05 sec) si8_broy_ch.inp -30.95911274385505 OK ( 11.14 sec) mao_1.inp -34.30168601758633 OK ( 14.82 sec) mao_2.inp -34.30168601758633 OK ( 14.61 sec) mao_3.inp -34.30168601758633 OK ( 15.46 sec) mao_4.inp -16.76483187199736 OK ( 17.37 sec) mao_5.inp -17.15424637321072 OK ( 4.44 sec) local_energy.inp -34.30165995965541 OK ( 5.74 sec) local_stress.inp -31.06560242697203 OK ( 19.24 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-gpw-8 (48 of 273) done in 235.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/DFTB/regtest-debug (66 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/DFTB/regtest-debug ch2o_t01.inp 0.712276774819E+00 OK ( 0.69 sec) ch2o_t02.inp 0.712276774819E+00 OK ( 0.69 sec) ch2o_t03.inp 0.755534217819E+00 OK ( 0.96 sec) ch2o_t04.inp 0.718756134707E+00 OK ( 0.91 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/DFTB/regtest-debug (66 of 273) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-gpw-3 (67 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-kp-3 cc1.inp -45.38964266770495 OK ( 52.00 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-kp-3 (61 of 273) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-ot (68 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764183 OK ( 7.46 sec) hcn_ts_r.inp 0.0841824025 OK ( 7.48 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 6.53 sec) hcn_ts_fix_e.inp -0.0641023892 OK ( 15.18 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 14.76 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 15.15 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 14.62 sec) hcn_md.inp -16.50121471895444 OK ( 10.04 sec) hcn_meta_coord.inp -16.65113632013816 OK ( 11.56 sec) hcn_meta_chaincoord.inp -16.64019903493642 OK ( 10.91 sec) hcn_meta_chaincoord_kind.inp -16.64019903493642 OK ( 11.69 sec) H2O_meta_pop.inp -17.15519756965717 OK ( 11.06 sec) H2O_meta_langevin.inp -17.16840571994702 OK ( 12.72 sec) Au13ico_mtd.inp -433.32355790140303 OK ( 26.13 sec) Au12_rmsd_AB_mtd.inp -397.79481882171251 OK ( 20.05 sec) Au12_rmsd_A_mtd.inp -397.77606915970802 OK ( 19.26 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-gpw-2-3 (49 of 273) done in 240.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-gpw-1 (69 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-rel h2o-1.inp -75.93975427736071 OK ( 7.05 sec) h2o-2.inp -75.93978939363727 OK ( 7.48 sec) h2o-3.inp -75.94409355531998 OK ( 26.25 sec) h2o-4.inp -75.95928404032217 OK ( 28.06 sec) h2o-5.inp -75.51398967165771 OK ( 25.66 sec) Hg_rel.inp -19596.66535609624771 OK ( 61.98 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-rel (57 of 273) done in 166.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-ps-implicit-2-1 (70 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535886801 OK ( 1.64 sec) H2O-6.inp -17.14603641519600 OK ( 0.69 sec) H2-geo-1.inp -0.58531808518221 OK ( 1.17 sec) H2-geo-2.inp -1.12365243716354 OK ( 3.45 sec) H2-geo-3.inp -1.12364549811054 OK ( 3.10 sec) H2-geo-4.inp -1.09108573600833 OK ( 8.81 sec) H2-geo-5.inp -1.15154865139815 OK ( 22.16 sec) Cu.inp -64.51883502594866 OK ( 1.49 sec) H2O-debug-1.inp -8.12084591824403 OK ( 3.53 sec) H2O-debug-2.inp -16.00183627257294 OK ( 2.06 sec) H2O-debug-3.inp -15.74262975093200 OK ( 1.34 sec) H2O-debug-4.inp -15.74262975093200 OK ( 1.68 sec) H2O-debug-5.inp -0.535129866071E+00 OK ( 8.59 sec) H2O-debug-6.inp -0.535125994126E+00 OK ( 16.37 sec) H2O-debug-7.inp -34.01122049555182 OK ( 15.03 sec) C2H4-meta.inp -14.34735860769575 OK ( 1.83 sec) test-pdb.inp -115.77996962551711 OK ( 4.29 sec) H2O+SC.inp - OK ( 2.66 sec) spin_restraint.inp -4.63868802468874 OK ( 4.37 sec) H2O-meta_g.inp -17.16168353866064 OK ( 6.37 sec) H2O-meta_hydro.inp -77.65379785768940 OK ( 6.05 sec) H2O-7.inp -17.14737299451042 OK ( 2.47 sec) H2O_wavelet_free.inp -16.59417144640767 OK ( 1.98 sec) H2O_wavelet_free2.inp -16.58217277110833 OK ( 1.89 sec) H2O_wavelet_XZ.inp -16.58705134722992 OK ( 1.53 sec) NO2-EFG-1.inp 0.2895206349742807E+00 OK ( 1.54 sec) H2O-8.inp -16.99998002341154 OK ( 1.39 sec) H2O-9.inp -17.16151288984422 OK ( 9.11 sec) H.inp -0.40345508311902 OK ( 1.34 sec) basis_none_1.inp -17.10569678759893 OK ( 20.14 sec) basis_none_2.inp -17.11076726695855 OK ( 15.65 sec) cell-1.inp -21.0495583581 OK ( 1.52 sec) cell-2.inp -21.0496558677 OK ( 1.38 sec) He3_multi_ddapc.inp -7.33496694598688 OK ( 2.52 sec) N.inp -9.66927782045864 OK ( 0.93 sec) N_notfixedMM.inp -9.66080047890017 OK ( 0.94 sec) h2o-otdiag.inp -17.09951347030700 OK ( 4.85 sec) h2o-diag.inp -16.10105776251673 OK ( 0.59 sec) h2o-diag-sub.inp -17.10796281427759 OK ( 1.33 sec) h2o-otdiag-lsd.inp -12.43939517338299 OK ( 5.59 sec) H2O-extpot.inp -17.140002715568343 OK ( 5.59 sec) H-extpot.inp 0.367583149161672 OK ( 2.36 sec) H2O-analytic_vee.inp -17.165089831919950 OK ( 7.97 sec) H2O-read_cube.inp -17.165069594404947 OK ( 4.07 sec) 2H2O_meta_welltemp.inp -34.16302155139783 OK ( 4.27 sec) ND3_meta_welltemp.inp -11.80921591725135 OK ( 2.23 sec) H2O-gapw.inp -17.13880431623721 OK ( 2.88 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-gpw-4 (47 of 273) done in 287.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-rtp-3 (71 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190562E-003 OK ( 59.66 sec) water-micro-helium-therminit.inp 1.0713749938279218E-003 OK ( 57.75 sec) w512_pint_nose.inp 9.5780711530210212 OK ( 3.31 sec) w512_pint_gle.inp -3.5646497002020938 OK ( 4.54 sec) w512_pint_pile.inp 3.1079980573539614 OK ( 5.48 sec) w512_pint_piglet.inp 218.99114652708562 OK ( 40.19 sec) w512_pint_qtb_fp0.inp 3.1097152626523572 OK ( 6.19 sec) w512_pint_qtb_fp1.inp 3.1102704018032385 OK ( 7.08 sec) w512_pint_qtb_fp1-1.restart 3.1548759203858019 OK ( 8.12 sec) centroid_velocity_init.inp 0.32999751991202325 OK ( 0.74 sec) he32_density.inp -2.1415575929544172E-005 OK ( 4.61 sec) he32_only_worm.inp 3.2848032583585637E-004 OK ( 36.64 sec) he32_only_worm_restart.inp 3.1056893819001905E-004 OK ( 13.86 sec) water-in-helium-worm.inp -4.2435303435780906E-004 OK ( 38.02 sec) water-in-helium-striding.inp 9.2149634888322771E-002 OK ( 35.93 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Pimd/regtest-2 (36 of 273) done in 365.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-dft-vdw-corr-3 (72 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812328597 OK ( 2.21 sec) H2O_pao_exp.inp -17.202700832967736 OK ( 16.30 sec) H2O_pao_fock.inp -17.202700809208103 OK ( 38.86 sec) H2O_pao_rotinv.inp -17.202692125263660 OK ( 91.57 sec) H2O_pao_eq_prim.inp -17.202700829854226 OK ( 1.12 sec) H2O_pao_gth.inp -17.202684748185963 OK ( 40.04 sec) H2O_pao_exp_cluster.inp -17.202700830166595 OK ( 1.43 sec) H2O_pao_exp_cluster_sp.inp -17.202701209673140 OK ( 1.06 sec) H2O_pao_exp_sp.inp -17.202700246541912 OK ( 1.11 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 37.46 sec) H2O_pao_exp_hybrid.inp -17.202700830086556 OK ( 7.57 sec) H2O_pao_fock_hybrid.inp -17.202700806801083 OK ( 12.15 sec) H2O_pao_rotinv_hybrid.inp -17.202694065910656 OK ( 32.95 sec) H2O_pao_gth_hybrid.inp -17.202681595947016 OK ( 3.98 sec) H2O_ref2.inp -17.202822380855970 OK ( 2.23 sec) H2O_pao_rotinv_restart.inp -17.202811345556476 OK ( 2.05 sec) H2O_pao_check_grad.inp - OK ( 18.90 sec) H2O_pao_mixing.inp -17.204697953018197 OK ( 20.51 sec) H2O_pao_minimal.inp -17.140031230471113 OK ( 2.64 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-pao-2 (39 of 273) done in 361.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-opt (73 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 2.62 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 2.51 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 2.60 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 3.75 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 3.71 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 2.60 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 2.77 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 2.82 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.24 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.51 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.44 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 1.16 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.30 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 1.09 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 1.20 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 1.15 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 2.48 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 2.65 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 2.81 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 2.67 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 2.98 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 2.85 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 4.30 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 2.60 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 2.58 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 2.71 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 2.74 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 2.67 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 2.73 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 2.98 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 3.16 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 2.99 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 2.87 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 2.84 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 2.80 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 5.72 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 5.83 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 6.36 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 6.19 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 4.57 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 10.75 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 4.21 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 4.30 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 1.49 sec) UO2-4x4x4-core-shell-debug.inp 0.000002502559 OK ( 2.25 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 1.57 sec) UO2-4x4x4-autofit.inp -948.240950199929102 OK ( 1.98 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.32 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.58 sec) UO2-2x2x2-coord-0.inp -77.461096471996356 OK ( 0.29 sec) UO2-2x2x2-coord-1.inp -77.461096471996356 OK ( 0.27 sec) UO2-2x2x2-coord-2.inp -77.461096471996385 OK ( 0.27 sec) UO2-2x2x2-coord-3.inp -77.461096471996242 OK ( 0.32 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482422874 OK ( 0.27 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-7-1 (54 of 273) done in 215.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083589271 OK ( 11.71 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083460367 OK ( 33.55 sec) H2O-ADMMP-OPTX.inp -16.85527517093382 OK ( 3.85 sec) H2O-ADMMS.inp -16.85334183947307 OK ( 5.13 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905326 OK ( 36.09 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257184 OK ( 52.02 sec) O2-triplett-ADMMS.inp -31.21968910739735 OK ( 10.09 sec) H2O-ADMMS-OPTX.inp -16.85655784132826 OK ( 4.78 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-admm-qps (58 of 273) done in 170.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-hfx-block (74 of 273) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-ls-rtp (75 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718063E-002 OK ( 0.29 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629521E-002 OK ( 0.43 sec) h2o_pint_qs_nve.inp -17.137404051037038 OK ( 10.22 sec) h2o_pint_qs_nose.inp -17.129537082566596 OK ( 10.21 sec) h2o_pint_qs_nose_restart.inp -17.129536882732701 OK ( 10.53 sec) h2o_pint_exact_harm.inp 2.8542777100474888E-003 OK ( 0.28 sec) h2o_pint_rpmd.inp 1.1503487725277883E-002 OK ( 0.30 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.29 sec) h2o_pint_constraints_exact.inp 2.8127812079331727E-003 OK ( 0.29 sec) he32_only.inp -2.1415575929544172E-005 OK ( 63.81 sec) he32_only_restart.inp -1.4377236656991860E-005 OK ( 63.38 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 63.74 sec) water-in-helium-restart.inp 1.0716120146125484E-003 OK ( 60.98 sec) water-in-helium-lastforce.inp 1.0708166830830854E-003 OK ( 61.15 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Pimd/regtest-1 (35 of 273) done in 408.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QMMM/SE/regtest-force-mixing (76 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 75.52 sec) Ar_2.inp -1055.79170847234172 OK ( 6.24 sec) Ar_3.inp -1055.30526447111333 OK ( 6.43 sec) Al_1_4.inp -8.27931596571922 OK ( 36.82 sec) H_sym.inp - OK ( 2.92 sec) cc1.inp -45.64761389790333 OK ( 51.22 sec) cc2.inp -46.03625569798385 OK ( 53.60 sec) C_bs.inp -11.26359819446581 OK ( 4.16 sec) C_band1.inp -45.08915810850814 OK ( 14.57 sec) C_band2.inp -45.08915810850814 OK ( 14.11 sec) C_band3.inp -45.08903830921223 OK ( 19.39 sec) ccn1.inp 12.8455 OK ( 19.36 sec) ccn2.inp 12.8456 OK ( 23.84 sec) ccn3.inp 3.7586 OK ( 9.21 sec) ccn4.inp 3.7586 OK ( 11.76 sec) cc2_lri.inp -55.63725192318964 OK ( 43.61 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-kp-2 (38 of 273) done in 415.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-xc (77 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74580826 OK ( 28.87 sec) hbn3_1h2o_ff_pyz.inp 29.69556150 OK ( 28.13 sec) hbn3_1h2o_dipcor_ff.inp 13.98211673 OK ( 27.75 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.14758046 OK ( 30.07 sec) hbn3_1h2o_ff_pyz_2dps.inp 29.86482812 OK ( 25.32 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-slab (62 of 273) done in 148.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-hfx-wfn-fitting (78 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105672482 OK ( 50.19 sec) H2plus2_implicit_md.inp -0.480570779548553 OK ( 37.19 sec) Hplus_dbl_cstr_md.inp -0.240556884153795 OK ( 20.55 sec) H2O_dbl_cstr_otcg.inp -17.21985837788871 OK ( 21.85 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-ps-implicit-2-1 (70 of 273) done in 136.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-tddfpt (79 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541228354 OK ( 27.73 sec) C-HF-q4-semi.inp 7.4532330320 OK ( 13.20 sec) C-rsPBE-q4-semi.inp 7.3738759720 OK ( 14.19 sec) C-rsPBE-q4-num.inp 7.3738759204 OK ( 9.17 sec) C-rsPBE-q4-num-herm.inp 7.3738759728 OK ( 5.96 sec) H-B3LYP-q1.inp 2.5428629464 OK ( 21.13 sec) O-B97-q6.inp 30.4819188015 OK ( 20.24 sec) O-PBE0-q6.inp 2038.8603446006 OK ( 12.41 sec) O_KG.inp 0.9385716533E-01 OK ( 0.10 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.15 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.44 sec) C_nlcc_3.inp 21.5280806659 OK ( 8.71 sec) C_nlcc_4.inp 1463.2292214689 OK ( 26.38 sec) upf1.inp -5.352864657647 OK ( 0.77 sec) upf2.inp -5.363886120382 OK ( 0.62 sec) ecp1.inp -5.362932801635 OK ( 0.13 sec) ecp2.inp -5.362932801635 OK ( 0.13 sec) ecp3.inp -14.882766372377 OK ( 0.14 sec) C_basis1.inp -37.747721651890 OK ( 0.63 sec) C_basis2.inp -37.728835366125 OK ( 0.12 sec) C_basis3.inp -13.923782735900 OK ( 0.63 sec) C_grb.inp -5.360945665362 OK ( 0.81 sec) C_grb2.inp -5.360945665362 OK ( 0.77 sec) Li_NLCC.inp 0.5527955347 OK ( 2.49 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/ATOM/regtest-pseudo (63 of 273) done in 200.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-tddfpt-stda (80 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.02754472903491 OK ( 8.59 sec) argon06.inp -85.18920856558572 OK ( 4.44 sec) argon07.inp -85.02497817793628 OK ( 11.80 sec) argon08.inp -85.02306261372465 OK ( 11.63 sec) argon09.inp -85.02787775598834 OK ( 6.66 sec) argon10.inp -85.02786470427095 OK ( 7.21 sec) argon11.inp -84.67837136855310 OK ( 11.59 sec) argon12.inp -84.67843111945486 OK ( 14.04 sec) argon13.inp -84.81673425599624 OK ( 7.16 sec) argon14.inp -84.69943317947232 OK ( 3.69 sec) argon-beef.inp -42.46387625350557 OK ( 16.96 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.57 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 2.80 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 9.40 sec) dftd3bj_t4.inp -84.2983390350 OK ( 5.91 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-dft-vdw-corr-3 (72 of 273) done in 144.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-libxc (81 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-kp-1 c_1.inp -45.10384660417698 OK ( 14.11 sec) c_2.inp -45.68042106170503 OK ( 25.81 sec) c_3.inp -45.66762356227649 OK ( 16.48 sec) c_4.inp -45.66762356227649 OK ( 16.20 sec) c_5.inp -46.02680478899988 OK ( 9.82 sec) c_6.inp -45.65758013574230 OK ( 10.43 sec) c_gapw.inp -302.06260708591708 OK ( 27.06 sec) c_gapwxc.inp -45.66746891470724 OK ( 23.50 sec) cn_1.inp -49.27303752713649 OK ( 21.69 sec) c_dos.inp -45.65699752126599 OK ( 63.51 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-kp-1 (60 of 273) done in 243.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-ps-implicit-2-2 (82 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104418974 OK ( 17.76 sec) H2-block-02.inp -5.92585104418974 OK ( 18.56 sec) H2-block-03.inp -5.92585104418974 OK ( 18.24 sec) H2-block-04.inp -5.92585104418974 OK ( 19.03 sec) H2-block-05.inp -6.05772455352321 OK ( 4.24 sec) H2-block-06.inp -5.79943194410646 OK ( 39.09 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-hfx-block (74 of 273) done in 126.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QMMM/QS/regtest-1 (83 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954555 OK ( 1.78 sec) base2.inp -4.08611630192435 OK ( 13.91 sec) base3.inp -4.08519715577319 OK ( 26.00 sec) str1.inp -4.08612900850098 OK ( 11.20 sec) str2.inp -32.67544573650540 OK ( 70.37 sec) str3.inp -4.08521550626912 OK ( 75.12 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/DFTB/regtest-scc-2 (65 of 273) done in 207.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-gpw-6-2 (84 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-gpw-3 H+.inp 0.01842623370790 OK ( 0.77 sec) H+.TI.inp 0.01842623370778 OK ( 0.87 sec) He2H-.inp -0.64219584186814 OK ( 0.74 sec) H+-bloechl.inp 0.01842328533401 OK ( 0.61 sec) He2H-bloechl-md.inp -0.53855807719523 OK ( 1.43 sec) He2H-bloechl.inp -0.33998448719749 OK ( 0.61 sec) H2O-bloechl.inp -17.15579833529080 OK ( 3.97 sec) H2O-bloechl-Spl.inp -17.15578542650812 OK ( 3.96 sec) H2O-bloechl-restraint.inp -17.14839328266874 OK ( 4.75 sec) CN.inp 0.751382 OK ( 0.81 sec) rsgrid-dist-1.inp -1.71460241033641 OK ( 3.31 sec) 2H2O_bsse.inp -0.000221 OK ( 2.04 sec) 2H2O_bsse_r.inp -0.000221 OK ( 1.43 sec) 3H2O_bsse.inp -1.271011 OK ( 4.05 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 3.97 sec) OH-H2O-bsse.inp -0.112213 OK ( 10.06 sec) H2O-langevin-1.inp -17.14549194468278 OK ( 1.69 sec) H2O-langevin-2.inp -17.14566019286750 OK ( 1.21 sec) H2O-ref-1.inp -17.14023455320291 OK ( 2.11 sec) H2O-ref-2.inp -17.14023455845743 OK ( 1.19 sec) H2O-ata.inp -17.14619632405300 OK ( 1.49 sec) CN-lowdin.inp 1.000000 OK ( 0.76 sec) H-ROKS.inp -0.47437344093798 OK ( 1.12 sec) N-ROKS.inp -9.72861898224380 OK ( 1.16 sec) O2-ROKS.inp -31.86289250218327 OK ( 4.25 sec) H+solv1.inp -0.10460403923650 OK ( 3.08 sec) H2O-solv.inp -14.76967241543184 OK ( 3.24 sec) H2O-solv2.inp -14.76967241543184 OK ( 3.11 sec) H2O-xc_none.inp -13.34544293762799 OK ( 2.66 sec) dynamics.inp -15.53408184291334 OK ( 0.71 sec) CH3OH.inp - OK ( 0.78 sec) rsgrid-dist-2.inp -17.15330028606839 OK ( 2.75 sec) rsgrid-dist-3.inp -16.47649111001168 OK ( 4.39 sec) dynamics-2.inp -17.19699427513589 OK ( 3.46 sec) ghost_overlap.inp -17.10554013359478 OK ( 2.22 sec) ghost_overlap_vdw.inp -17.10561530430207 OK ( 2.22 sec) NO2-mulliken.inp 1.000000 OK ( 3.35 sec) NO2-lowdin.inp 1.000000 OK ( 3.37 sec) O2-UKS-GPW-relax_multip.inp -31.86509210053484 OK ( 1.22 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069242792 OK ( 7.92 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209577837 OK ( 33.87 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-gpw-3 (67 of 273) done in 194.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-12 (85 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-gpw-1 Ar.inp -21.04944231395036 OK ( 1.07 sec) NO2_lsd.inp -41.80953286582680 OK ( 2.95 sec) Ar-2.inp -21.04944231395036 OK ( 1.02 sec) Ar-3.inp -21.04610871679217 OK ( 0.71 sec) H2O_tddfpt.inp - OK ( 6.92 sec) H2O-tddfpt-saop.inp -17.25120086999109 OK ( 13.83 sec) Ar-4.inp -21.02354170107168 OK ( 1.95 sec) Ar-5.inp -20.99356122927982 OK ( 0.85 sec) pyridine.inp -57.88808976772957 OK ( 2.27 sec) Ar-12.inp -20.98454527375587 OK ( 0.34 sec) Ar-6.inp -63.10192148105102 OK ( 0.59 sec) Ar-7.inp -63.10192148105121 OK ( 0.65 sec) Ar-8.inp -63.10192148105123 OK ( 0.69 sec) Ar-9.inp -63.29915444324043 OK ( 1.09 sec) Ar-10.inp -63.29916456439260 OK ( 0.96 sec) Ar-11.inp -63.29916456439261 OK ( 0.90 sec) Ar-13.inp -21.19887770475323 OK ( 2.30 sec) K2.inp -0.37652979317666 OK ( 1.79 sec) H2.inp -1.06345574964566 OK ( 0.50 sec) H2O-geoopt.inp -17.15265559026889 OK ( 2.58 sec) H2O-fixed.inp -17.15247383327695 OK ( 2.40 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.88 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.79 sec) H2-inpp.inp - OK ( 0.62 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.70 sec) core_pp_1.inp -17.06757316686467 OK ( 0.42 sec) core_pp_2.inp -16.52445511182570 OK ( 0.61 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.20 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.71 sec) Ar-fine-1.inp -21.10344502369166 OK ( 0.50 sec) H2O-none.inp -17.64549062000242 OK ( 0.50 sec) H2O-noheader.inp -17.64549062000242 OK ( 0.47 sec) h4.t1.inp -2.09271001057910 OK ( 0.54 sec) h4.t2.inp -1.16908577343932 OK ( 0.65 sec) h4.t3.inp -2.02728809228925 OK ( 0.68 sec) h4.t4.inp 2.20545334174381 OK ( 0.70 sec) h4.t5.inp -2.09271001057910 OK ( 0.53 sec) h2.t1.inp -1.13667556232085 OK ( 6.61 sec) h2.t2.inp -1.13667556232085 OK ( 6.75 sec) Li2-0-SCF-PBE.inp -3.49794779473645 OK ( 28.39 sec) Li2-1-nSCF-EV.inp -3.56444711606754 OK ( 1.15 sec) Li2-2-nSCF-EV93.inp -3.88884912686047 OK ( 1.11 sec) Li2-3-nSCF-EV93.inp 0.054496680776 OK ( 1.14 sec) Li2-4-nSCF-EV93.inp -0.128993904859 OK ( 1.12 sec) Ne_debug.inp -34.33457110264354 OK ( 4.84 sec) ghost_md.inp 0.00000000000000 OK ( 3.43 sec) hf.inp -19.51410572400750 OK ( 0.49 sec) He_PBE.inp -1.14398524502662 OK ( 1.46 sec) h2q.inp -0.76162210587787 OK ( 0.25 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-gpw-1 (69 of 273) done in 179.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-lvlshift (86 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718475 OK ( 8.32 sec) wfn_mix_1.inp -16.04727679178874 OK ( 4.10 sec) wfn_mix_2.inp -17.19408422718476 OK ( 15.51 sec) wfn_mix_loc-0.inp -17.18852591875700 OK ( 12.63 sec) wfn_mix_loc-1.inp -16.86459883779193 OK ( 4.78 sec) wfn_mix_loc_mark-0.inp -17.18852591875700 OK ( 13.83 sec) wfn_mix_loc_mark-1.inp -16.75084004876627 OK ( 3.26 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 11.07 sec) H2O-delta-01.inp -16.81088193411482 OK ( 21.06 sec) H2O-delta-02.inp -17.17819891050897 OK ( 10.38 sec) H2O-delta-03.inp -16.81088185881683 OK ( 20.58 sec) H2O-delta-04.inp -17.17819854564582 OK ( 9.97 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 10.52 sec) H2O_added_mos_emd.inp -17.16616425765394 OK ( 5.84 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-rtp-3 (71 of 273) done in 173.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-plus_u (87 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-ot C2H4-init.inp -12.67942273926146 OK ( 0.64 sec) C2H4.inp -13.40449179131764 OK ( 3.16 sec) He2_ddapc_constraint.inp -5.12409717641114 OK ( 4.08 sec) He2_ddapc_constraint-2.inp -45.93915817916657 OK ( 4.14 sec) He2_ddapc_constraint-3.inp -6.83736408114192 OK ( 5.29 sec) He2_none.inp -5.14307655580264 OK ( 2.15 sec) He2_none_full_all.inp -5.14633419448984 OK ( 5.06 sec) He2_none_full_single.inp -5.14635296460523 OK ( 4.60 sec) He2_none_full_inverse.inp -5.14635321490392 OK ( 4.56 sec) He2_lumos.inp - OK ( 14.38 sec) H2O-geo-ot-evals.inp -16.79779859561364 OK ( 1.89 sec) H2O-geo-ot-mols.inp -33.56384349082656 OK ( 3.20 sec) H2O-geo-ot-pdos.inp -17.11010057083339 OK ( 6.10 sec) H2O-geo-pdos.inp -17.11090886162138 OK ( 5.13 sec) H2O-geo-pdos_comp.inp -17.11090886166291 OK ( 8.75 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083340 OK ( 10.80 sec) H2O-geo-pdos_comp_list.inp -17.11090886166291 OK ( 8.86 sec) H2O-geo-ot-lumo-all.inp -17.08951226957503 OK ( 6.23 sec) sic_ddapc_rt.inp -13.49756236383545 OK ( 2.29 sec) He2_ddapc_constraint-4.inp -5.11306984458375 OK ( 4.33 sec) H2-BECKE-MD.inp -1.22343353229862 OK ( 17.56 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115975 OK ( 9.57 sec) sic_energy.inp -16.68885651353139 OK ( 0.96 sec) C2H4-elf.inp -13.40989428421631 OK ( 1.96 sec) He_a_xyz.inp -2.79892971636483 OK ( 0.42 sec) He_a_xz.inp -2.79892418663801 OK ( 0.38 sec) He_a_yz.inp -2.79892418663801 OK ( 0.42 sec) He_a_xy.inp -2.79892418663801 OK ( 0.47 sec) He_a_x.inp -2.79892988624922 OK ( 0.42 sec) He_a_y.inp -2.79892988624922 OK ( 0.44 sec) He_a_z.inp -2.79892988624922 OK ( 0.42 sec) H2O-geo-dos-1.inp -17.11090886164520 OK ( 5.04 sec) H2O-geo-dos-2.inp -17.11090886164520 OK ( 5.08 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-ot (68 of 273) done in 195.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-ps-implicit-1-3 (88 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543703 OK ( 0.75 sec) geo_opt_cg_2pnt.inp -35.282422123859703 OK ( 0.68 sec) geo_opt_cg_fit.inp -35.282422125840114 OK ( 1.49 sec) geo_opt_cg_gold.inp -35.282422125930708 OK ( 1.33 sec) geo_opt_lbfgs.inp -35.282422125160878 OK ( 0.43 sec) cell_opt_direct_bfgs.inp -35.644084205321590 OK ( 1.33 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340690 OK ( 1.51 sec) cell_opt_direct_cg_gold.inp -35.644084195146696 OK ( 3.83 sec) cell_opt_direct_lbfgs.inp -35.644084204258867 OK ( 0.71 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653571 OK ( 4.83 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084151996871 OK ( 2.32 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203938725 OK ( 5.76 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084195624075 OK ( 4.18 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084165107628 OK ( 1.59 sec) cs_geo_opt_bfgs.inp -34.165775691654950 OK ( 1.20 sec) cs_geo_opt_cg_2pnt.inp -34.165775860241965 OK ( 0.77 sec) cs_geo_opt_cg_fit.inp -34.165775838192225 OK ( 2.06 sec) cs_geo_opt_cg_gold.inp -34.165775835825706 OK ( 1.82 sec) cs_geo_opt_lbfgs.inp -34.165775670048333 OK ( 0.39 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233505 OK ( 1.92 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049027 OK ( 1.11 sec) cs_cell_opt_direct_cg_gold.inp -34.187395868578726 OK ( 3.43 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212206 OK ( 0.57 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767854 OK ( 3.65 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395701865341 OK ( 1.51 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859438496 OK ( 3.08 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395865596663 OK ( 2.36 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395844213150 OK ( 1.77 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266242 OK ( 0.79 sec) cell_sym_cubic.inp -129.122479135873988 OK ( 2.91 sec) cell_sym_hexagonal.inp -129.052065325884968 OK ( 3.47 sec) cell_sym_monoclinic.inp -129.286370285699832 OK ( 3.39 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702871813 OK ( 3.13 sec) cell_sym_none.inp -129.286370310990463 OK ( 3.27 sec) cell_sym_orthorhombic.inp -129.286369453604863 OK ( 2.95 sec) cell_sym_rhombohedral.inp -129.034371050828213 OK ( 2.35 sec) cell_sym_tetragonal_ab.inp -129.236924338971249 OK ( 2.59 sec) cell_sym_tetragonal_ac.inp -129.221951288037928 OK ( 2.62 sec) cell_sym_tetragonal_bc.inp -129.123186086817526 OK ( 2.46 sec) cell_sym_tetragonal.inp -129.236924338971249 OK ( 2.81 sec) cell_sym_triclinic.inp -129.286370310990463 OK ( 3.27 sec) cell_opt_constraint_none.inp -1210.562919201935983 OK ( 2.20 sec) cell_opt_constraint_xy.inp -1210.460826329237079 OK ( 2.75 sec) cell_opt_constraint_z.inp -1210.524637046745283 OK ( 2.21 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-opt (73 of 273) done in 159.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-admm-4 (89 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732554 OK ( 0.69 sec) ch2o-2.inp -5.75087368892707 OK ( 0.24 sec) ch2o-3.inp -5.75463060809440 OK ( 0.91 sec) H+.inp 0.23499952945092 OK ( 0.87 sec) ch2o-4.inp -5.75087369849487 OK ( 0.75 sec) ch2o-5.inp -5.75463063389095 OK ( 2.41 sec) ch2o.inp -5.75087391751536 OK ( 0.24 sec) ch2o-r.inp -5.75087391754637 OK ( 0.17 sec) ch2o-p.inp -5.75087391754637 OK ( 0.22 sec) co.inp -5.04980895105760 OK ( 0.15 sec) h2o-1.inp -130.55701160134808 OK ( 3.94 sec) h2o-2.inp -130.54671457543006 OK ( 3.07 sec) h2o-3.inp -130.53135445145836 OK ( 3.55 sec) h2o-4.inp -130.55701202522698 OK ( 4.16 sec) h2o.inp -130.41378131485655 OK ( 1.57 sec) h2o_hb_corr.inp -12.22019537999129 OK ( 3.58 sec) ch2o-ot1.inp -5.75817760657272 OK ( 0.42 sec) ch2o-ot2.inp -5.60300975790435 OK ( 0.37 sec) ch2o-ot3.inp -5.74238713882779 OK ( 0.43 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.38 sec) ch2o-ot6.inp -5.72519022607777 OK ( 0.30 sec) h2o-5.inp -130.55701160134808 OK ( 4.54 sec) test-lsd.inp -5.75878702495208 OK ( 1.83 sec) fa_atprop.inp -5.75463073188988 OK ( 0.66 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.20 sec) h2o_atprop.inp -130.55609411129308 OK ( 12.57 sec) h2o_md.inp -130.43511524968508 OK ( 7.30 sec) h2o_emd.inp -4.06522754234819 OK ( 5.28 sec) h2o_rtp.inp -4.06552855730937 OK ( 2.00 sec) c2h2_emd_mix.inp -3.91584441338064 OK ( 6.88 sec) h2o_hb_corr_1.inp -12.22019537999129 OK ( 3.77 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 3.70 sec) h2o_disp1.inp -130.41378131485655 OK ( 2.28 sec) h2o_disp2.inp -130.75835613183929 OK ( 2.18 sec) h2o_disp3.inp -130.76542984866680 OK ( 8.84 sec) h2o-6.inp -131.25337252595804 OK ( 8.39 sec) h2o-7.inp -131.26536755467674 OK ( 12.43 sec) h2o-atprop1.inp -130.77763634728424 OK ( 12.35 sec) h2o-atprop2.inp -131.68099550861831 OK ( 12.41 sec) h2o-atprop3.inp -131.33465894123029 OK ( 8.62 sec) c_kp1.inp -13.76936383448731 OK ( 18.07 sec) c_kp2.inp -13.76786043591555 OK ( 12.80 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/DFTB/regtest-scc (64 of 273) done in 234.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/ATOM/regtest-1 (90 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055968 OK ( 7.03 sec) H2O-ls-emd-ewindow.inp 0.05293807927567 OK ( 4.83 sec) H2O-ls-emd-ngs.inp -17.02550719537808 OK ( 2.35 sec) H2O-ls-rtp-bch.inp -17.08907706662019 OK ( 2.81 sec) H2O-ls-rtp.inp -17.08907732641315 OK ( 4.98 sec) H2O-ls-rtp-scf-restart.inp -17.08907732641315 OK ( 1.28 sec) H2O-ls-emd-scf-restart.inp -17.08906866055968 OK ( 1.92 sec) H2O-ls-emd-mcweeny.inp -17.08906866055968 OK ( 6.30 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336616 OK ( 2.01 sec) emd-KG.inp -18.11820168769541 OK ( 3.82 sec) H2plus-ls-rtp.inp -0.52809706445685 OK ( 3.71 sec) H2plus-ls-rtp2.inp -0.53624161700166 OK ( 3.13 sec) H2O-ls-emd-mixing.inp -17.08894042536603 OK ( 11.99 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556816874 OK ( 79.34 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-ls-rtp (75 of 273) done in 156.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-gw-ic-model (91 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.06 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.05 sec) 1He_PBE0.inp -2.894541926125 OK ( 0.05 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.06 sec) 3He_PBE.inp -1.898978064584 OK ( 0.05 sec) 3He_PBEsol.inp -1.865368393941 OK ( 0.06 sec) 3He_PBE0.inp -1.898189558770 OK ( 0.04 sec) 3He_PBEsol0.inp -1.874085008704 OK ( 0.04 sec) 1Ne_PBE.inp -128.831202892088 OK ( 0.07 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.05 sec) 1Ne_PBE0.inp -128.836041444428 OK ( 0.07 sec) 1Ne_PBEsol0.inp -128.596981446281 OK ( 0.05 sec) 1H2_PBE.inp -1.15888443195051 OK ( 18.46 sec) 3H2_PBE.inp -0.79527067237614 OK ( 30.93 sec) 1H2_PBEsol.inp -1.14060061541948 OK ( 18.73 sec) 3H2_PBEsol.inp -0.77570074529871 OK ( 31.92 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-xc (77 of 273) done in 122.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-almo-md (92 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 1.74 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 1.43 sec) NO_tddfpt-s-1.inp 0.348494E+00 OK ( 8.00 sec) NO_tddfpt-t-1.inp 0.359779E+00 OK ( 8.28 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 1.60 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 1.81 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 8.03 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 1.61 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 1.84 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 5.01 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 8.04 sec) H2O_tddfpt_NTO.inp 0.551476E+00 OK ( 3.87 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-tddfpt (79 of 273) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-pao-1 (93 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.663397284084E+03 OK ( 129.30 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 29.02 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QMMM/SE/regtest-force-mixing (76 of 273) done in 163.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-ri-mp2 (94 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 28.61 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-gw-ic-model (91 of 273) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-almo-2 (95 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964071314 OK ( 15.36 sec) CH3-PBE0.inp -7.36936246287963 OK ( 10.87 sec) CH3-PBE0_TC.inp -7.35880126707140 OK ( 26.14 sec) CH4-HSE06.inp -8.07752172778819 OK ( 9.68 sec) CH4-HSE06_2.inp -8.07752172778819 OK ( 9.48 sec) CH4-HSE06_TC_2.inp -8.07752172778819 OK ( 15.87 sec) CH4-rsLDA.inp -8.07876568953334 OK ( 11.45 sec) CH4-PBE0.inp -8.07859057522787 OK ( 7.39 sec) CH4-PBE0_TC.inp -8.06493647354336 OK ( 16.04 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-hfx-wfn-fitting (78 of 273) done in 136.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-nonortho (96 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349917E+00 OK ( 7.78 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212156E+00 OK ( 19.65 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452E+00 OK ( 4.99 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483E+00 OK ( 0.39 sec) CH2O_stda-xtb-s.inp 0.256889E-01 OK ( 0.53 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658E+00 OK ( 4.00 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329E+00 OK ( 8.48 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565E+00 OK ( 3.88 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391E+00 OK ( 5.18 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489E+00 OK ( 4.85 sec) H2O_tddfpt_stda-s-1.inp 0.173064E+00 OK ( 1.50 sec) NO_tddfpt_stda-s-1.inp 0.375613E+00 OK ( 5.63 sec) water_xTB.inp 0.185374E+00 OK ( 14.72 sec) water_xTBi_NTO.inp 0.185374E+00 OK ( 15.31 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-tddfpt-stda (80 of 273) done in 117.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-gapw-4 (97 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249669 OK ( 17.16 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698960 OK ( 17.02 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272433 OK ( 17.32 sec) si8_noort_broy_wc_direct_ene.inp 555.1771783547 OK ( 18.42 sec) si8_lsd_broy_stm.inp -30.92831595126390 OK ( 8.66 sec) si8_lsd_broy_wc_ene.inp 1440.4655686024 OK ( 7.00 sec) si8_lsd_broy_wc.inp 2032.3788471725 OK ( 7.50 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-gpw-6-2 (84 of 273) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QMMM/SE/regtest (98 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626887047 OK ( 43.03 sec) H2O_mixed_periodic_planar.inp -17.23057683721701 OK ( 45.59 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192010 OK ( 25.40 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-ps-implicit-2-2 (82 of 273) done in 119.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-7-2 (99 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525971 OK ( 6.61 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448826017 OK ( 4.93 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205542259 OK ( 5.01 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448826017 OK ( 5.06 sec) MD-1.inp -8.09070010111085 OK ( 20.10 sec) MD-2_OT.inp -8.08815690678405 OK ( 19.84 sec) MD-2_no_OT.inp -8.08817594713600 OK ( 20.51 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-admm-4 (89 of 273) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-nmr-uks-1 (100 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109223785 OK ( 12.93 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 12.17 sec) c2h2-gpw-off.inp -12.47387109223785 OK ( 12.10 sec) c2h2-gpw-off.inp 0.261219 OK ( 12.67 sec) c2h2-gpw-reduce.inp -12.47387109223785 OK ( 12.37 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 12.45 sec) c2h2-gpw-restore.inp -12.47387109223785 OK ( 12.75 sec) c2h2-gpw-restore.inp 0.261219 OK ( 12.41 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-lvlshift (86 of 273) done in 112.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-hfx-periodic (101 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581182 OK ( 5.67 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251470411 OK ( 7.50 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833455465 OK ( 7.04 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251474723 OK ( 15.43 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581182 OK ( 4.38 sec) H2O-hybrid-wb97mv-libxc.inp -76.39611446074741 OK ( 13.73 sec) H2O-hybrid-cam-lda0.inp -76.47215215215010 OK ( 3.52 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833455855 OK ( 13.52 sec) H2O-tpssx_libxc.inp -33.88300963208439 OK ( 3.48 sec) diamond_br89_libxc_uks.inp -11.06630465114329 OK ( 20.88 sec) diamond_br89_libxc.inp -11.06581270880640 OK ( 14.45 sec) H2O-tpss_lsd.inp -34.34060245665842 OK ( 9.61 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-libxc (81 of 273) done in 137.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-hybrid-4 (102 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012313 OK ( 22.51 sec) Ar_mixed_planar.inp -21.07446762463886 OK ( 19.90 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739779 OK ( 3.64 sec) Ar_spatial_dep_dielec.inp -33.08869360711061 OK ( 16.26 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132464 OK ( 44.42 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-ps-implicit-1-3 (88 of 273) done in 115.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-gapw (103 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205314687 OK ( 0.65 sec) H2O-qmmm-gauss-1.inp -16.70851092184274 OK ( 9.68 sec) H2O-qmmm-gauss-2.inp -16.86188849952111 OK ( 1.45 sec) H2O-qmmm-gauss-3.inp -16.83342020737274 OK ( 1.81 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 3.05 sec) H2O-qmmm-gauss-5.inp -16.86188849952111 OK ( 1.51 sec) H2O-qmmm-gauss-6.inp -16.78375982393608 OK ( 1.45 sec) H2O-qmmm-gauss-7.inp -16.89896479548617 OK ( 1.44 sec) H2O-qmmm-gauss-8.inp -16.87501328403209 OK ( 1.44 sec) H2O-qmmm-gauss-9.inp -16.69361998788433 OK ( 1.21 sec) H2O-qmmm-gauss-10.inp -16.76034008277714 OK ( 1.12 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 1.76 sec) H2O-qmmm-gauss-12.inp -16.85836829399485 OK ( 1.51 sec) H2O-qmmm-gauss-13.inp -16.67363982385216 OK ( 2.87 sec) H2O-qmmm-none-1.inp -16.8984814276 OK ( 2.12 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 6.38 sec) H2O-qmmm-gauss-15.inp -17.1591059586 OK ( 1.50 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 2.81 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 2.74 sec) H2O-qmmm-gauss-18.inp -17.4328106396 OK ( 4.70 sec) H2O-qmmm-gauss-19.inp -17.4328106396 OK ( 4.73 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414136428 OK ( 24.44 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620357936 OK ( 34.26 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QMMM/QS/regtest-1 (83 of 273) done in 148.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-nmr-6 (104 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845207361335 OK ( 19.25 sec) almo-md-full-x-then-scf.inp -136.986095054992006 OK ( 29.45 sec) almo-md-no-aspc.inp -136.473484272127905 OK ( 10.84 sec) xalmo-scf-md.inp -136.705599283542284 OK ( 20.13 sec) almo-md.inp -136.622582484208579 OK ( 11.44 sec) almo-md-wannier.inp -136.473478973445481 OK ( 7.96 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-almo-md (92 of 273) done in 109.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388142586 OK ( 3.29 sec) H2O-rks-otcg.inp 0.00810424620859 OK ( 4.49 sec) H2O-uks-diag.inp 0.00708260976912 OK ( 3.46 sec) H2O-uks-otcg.inp 0.00708256745205 OK ( 6.28 sec) H2O-rks-diag-mulliken.inp 0.04016461164773 OK ( 3.31 sec) H2O-rks-otcg-mulliken.inp 0.04016161483032 OK ( 5.02 sec) H2O-uks-diag-mulliken.inp 0.04340477282839 OK ( 3.45 sec) H2O-uks-otcg-mulliken.inp 0.04340807277890 OK ( 5.51 sec) H2O-rks-diag-lowdin.inp 0.03063888608614 OK ( 1.71 sec) H2O-rks-otcg-lowdin.inp 0.03063889566775 OK ( 0.77 sec) H2O-uks-diag-lowdin.inp 0.03279091877857 OK ( 2.27 sec) H2O-uks-otcg-lowdin.inp 0.03279099850512 OK ( 2.81 sec) H2O-rks-u_ramping.inp 0.04016157909698 OK ( 10.29 sec) H2O-uks-u_ramping.inp 0.04016672562670 OK ( 17.10 sec) H2O-rks-u_ramping_reset.inp 0.04016030375396 OK ( 13.80 sec) H2O-uks-u_ramping_reset.inp 0.04016518519809 OK ( 21.61 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-plus_u (87 of 273) done in 129.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-ot-1 (105 of 273) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QMMM/QS/regtest-cdft (106 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557666877226 OK ( 14.57 sec) RI_MP2_H2O_MME.inp -17.054236987687052 OK ( 3.25 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399840518 OK ( 11.81 sec) RI_MP2_CH3.inp -7.284101370683207 OK ( 6.76 sec) opt_basis_O_ext_init.inp -0.09704622634059 OK ( 12.18 sec) opt_basis_O_auto_gen.inp -0.09700205184401 OK ( 12.75 sec) opt_basis_O_num_func.inp -0.09706558391720 OK ( 11.29 sec) RI_MP2_CH3_auto.inp -7.283986189880472 OK ( 6.72 sec) RI_MP2_H2O_svd.inp -17.049450979836436 OK ( 5.19 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-ri-mp2 (94 of 273) done in 98.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/SE/regtest-2-2 (107 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-nonortho graphite.inp -0.195249325142E+02 OK ( 1.83 sec) graphite2.inp -0.197272966942E+02 OK ( 2.07 sec) graphite3.inp -0.195249325142E+02 OK ( 1.81 sec) graphite-stm.inp - OK ( 16.09 sec) graphite-lumo.inp -15.517030 OK ( 4.05 sec) graph_b111.inp 2.15956187930E+01 OK ( 18.81 sec) graph_b111_gapw.inp 1.70660769660E+01 OK ( 40.93 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-nonortho (96 of 273) done in 97.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-gapw-1 (108 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966916494 OK ( 1.63 sec) H2_pao_exp.inp -1.160920889695268 OK ( 24.95 sec) H2_pao_fock.inp -1.160920879106236 OK ( 22.08 sec) H2_pao_rotinv.inp -1.160920882476209 OK ( 5.82 sec) H2_pao_gth.inp -1.160920853936136 OK ( 14.37 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 8.57 sec) H2_pao_exp_checkgrad.inp - OK ( 3.30 sec) H2_pao_fock_checkgrad.inp - OK ( 6.16 sec) H2_pao_rotinv_checkgrad.inp - OK ( 3.84 sec) H2_pao_gth_checkgrad.inp - OK ( 12.36 sec) H2_pao_fock_checkforces.inp - OK ( 5.71 sec) H2_pao_rotinv_checkforces.inp - OK ( 5.44 sec) H2O_hybrid_ML.inp -17.187378917550081 OK ( 2.38 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-pao-1 (93 of 273) done in 135.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-ps-implicit-1-1 (109 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 1.45 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 1.46 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.25 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.26 sec) water_massive.inp -0.643671130135E+01 OK ( 1.29 sec) water_3_dist_startC.inp -0.145189973904E-03 OK ( 1.59 sec) acn-3.inp - OK ( 1.29 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.33 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.30 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.34 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.31 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 1.30 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.58 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 0.81 sec) test_pair.inp -0.138093943980071 OK ( 0.14 sec) test_ub1.inp 3.217393655177664 OK ( 0.06 sec) test_ub2.inp 2.580760859555949 OK ( 0.05 sec) mfi.inp 0.433855168086E+00 OK ( 1.97 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 1.37 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 1.37 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 1.47 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.31 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.34 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.64 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.64 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 1.40 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 1.46 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 1.25 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 1.29 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 1.35 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 1.27 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 1.23 sec) water_3_dist_2_restr.inp 0.705966204146E-03 OK ( 1.36 sec) interface.inp -0.582242994901E+00 OK ( 0.17 sec) interface-2.inp - OK ( 0.16 sec) mfi_geo.inp 0.1229559807 OK ( 1.42 sec) mfi_geo2.inp 0.0119785072 OK ( 2.29 sec) mfi_geo3.inp 0.0000039863 OK ( 2.77 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 1.08 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 1.15 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 1.08 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 1.14 sec) argon_opt_cell.inp -0.1961398081 OK ( 34.37 sec) argon_opt_cell_ks.inp -0.1951725584 OK ( 27.79 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 2.00 sec) Si_tersoff.inp -4.9278652447 OK ( 3.88 sec) nptf_ortho.inp -0.168009364820E+01 OK ( 0.80 sec) nptf_ortho_screen.inp -0.168087079778E+01 OK ( 0.76 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.34 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.34 sec) ch4legendre.inp 0.000337730329915 OK ( 0.04 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.35 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-12 (85 of 273) done in 184.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-pao-4 (110 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/ATOM/regtest-1 Ac.inp -24338.791030113993 OK ( 0.13 sec) Ag.inp -5315.691187428909 OK ( 0.61 sec) Al.inp -242.815232497788 OK ( 0.35 sec) Am.inp -30427.792798442017 OK ( 0.69 sec) Ar.inp -526.694446799817 OK ( 0.32 sec) As.inp -2260.822276847683 OK ( 0.52 sec) At.inp -21838.167125322645 OK ( 0.09 sec) Au.inp -19017.203789898031 OK ( 0.22 sec) Ba.inp -8135.267022793086 OK ( 0.17 sec) Be.inp -12.028666750855 OK ( 0.10 sec) Bi.inp -21538.492056252569 OK ( 0.79 sec) B.inp -24.642996122822 OK ( 0.39 sec) Bk.inp -29092.102935137056 OK ( 0.34 sec) Br.inp -2573.230344502090 OK ( 0.10 sec) Ca.inp -36.624348718726 OK ( 0.13 sec) Cd.inp -4755.162250522527 OK ( 0.07 sec) Ce.inp -7580.953295739567 OK ( 0.34 sec) Cf.inp -32945.088998310457 OK ( 0.18 sec) C.inp -37.800453482379 OK ( 0.31 sec) Cl.inp -12.014421996940 OK ( 0.13 sec) Cm.inp -32145.587504854997 OK ( 0.17 sec) Co.inp -1380.064008932946 OK ( 0.30 sec) Cr.inp -1048.280115347614 OK ( 0.32 sec) Cs.inp -7783.852858866982 OK ( 0.51 sec) Cu.inp -1660.947580362260 OK ( 0.55 sec) Dy.inp -12424.359254432256 OK ( 0.43 sec) Er.inp -13365.376348109572 OK ( 0.38 sec) Es.inp -28975.418149042998 OK ( 0.06 sec) Eu.inp -11038.900942216123 OK ( 0.40 sec) Fe.inp -1269.185907354047 OK ( 0.08 sec) F.inp -24.155930244393 OK ( 0.12 sec) Fm.inp -31274.345815344739 OK ( 0.35 sec) Fr.inp -24256.533496930395 OK ( 0.40 sec) Ga.inp -141.305136524845 OK ( 0.17 sec) Gd.inp -10382.687670791551 OK ( 0.34 sec) Ge.inp -2076.605271023541 OK ( 0.78 sec) He.inp -2.855160426154 OK ( 0.07 sec) Hf.inp -14315.157855084739 OK ( 0.22 sec) Hg.inp -18489.969415112235 OK ( 0.69 sec) H.inp -0.457648648451 OK ( 0.07 sec) Ho.inp -12061.463640656377 OK ( 0.40 sec) I.inp -6277.337937891369 OK ( 0.04 sec) In.inp -5742.002592064518 OK ( 0.48 sec) Ir.inp -16809.392853649311 OK ( 0.56 sec) K.inp -599.894767798057 OK ( 0.10 sec) Kr.inp -1202.238539503370 OK ( 0.14 sec) La.inp -8907.178393447974 OK ( 0.14 sec) Li.inp -7.448964316275 OK ( 0.04 sec) Lr.inp -33560.761446558623 OK ( 0.24 sec) Lu.inp -13847.754838319992 OK ( 0.16 sec) Md.inp -32034.920390459134 OK ( 0.20 sec) Mg.inp -199.838235999810 OK ( 0.08 sec) Mn.inp -1148.426745992361 OK ( 0.28 sec) Mo.inp -7.280764062212 OK ( 0.13 sec) Na.inp -162.164361900050 OK ( 0.83 sec) Nb.inp -3788.706944734583 OK ( 0.27 sec) Nd.inp -9285.360557295480 OK ( 0.83 sec) Ne.inp -128.741292431383 OK ( 0.61 sec) Ni.inp -1507.584369129008 OK ( 0.61 sec) N.inp -54.324392743876 OK ( 0.15 sec) No.inp -32781.062987846941 OK ( 0.16 sec) Np.inp -26324.227023421827 OK ( 0.14 sec) O.inp -74.916452218172 OK ( 0.13 sec) Os.inp -16293.593739778888 OK ( 0.30 sec) Pa.inp -25009.637645804232 OK ( 0.28 sec) Pb.inp -19523.620036653567 OK ( 0.52 sec) Pd.inp -4937.941493761921 OK ( 0.53 sec) P.inp -341.025422074613 OK ( 1.00 sec) Pm.inp -9651.249736044872 OK ( 0.35 sec) Po.inp -20670.502303047495 OK ( 0.31 sec) Pr.inp -8895.969300207924 OK ( 0.22 sec) Pt.inp -16995.855824396447 OK ( 0.21 sec) Pu.inp -27028.459891878854 OK ( 0.62 sec) Ra.inp -14723.104398983742 OK ( 0.11 sec) Rb.inp -2936.319637163683 OK ( 0.45 sec) Re.inp -15779.783125021449 OK ( 0.17 sec) Rh.inp -4682.991529519679 OK ( 0.11 sec) Rn.inp -21819.776384259429 OK ( 0.81 sec) Ru.inp -4438.882360361487 OK ( 0.29 sec) Sb.inp -6310.230407621418 OK ( 0.26 sec) Sc.inp -758.665287388329 OK ( 0.24 sec) Se.inp -2401.120959563852 OK ( 0.42 sec) Si.inp -289.360567005379 OK ( 0.31 sec) S.inp -398.093297681921 OK ( 0.30 sec) Sm.inp -10038.122558654821 OK ( 0.57 sec) Sn.inp -6019.814831869659 OK ( 0.31 sec) Sr.inp -3129.388218546492 OK ( 0.25 sec) Ta.inp -14795.474901677419 OK ( 0.37 sec) Tb.inp -11229.649115708376 OK ( 0.23 sec) Tc.inp -4206.714144398898 OK ( 0.17 sec) Te.inp -6614.277191170420 OK ( 0.43 sec) Th.inp -24362.665311389970 OK ( 0.51 sec) Ti.inp -849.069869775764 OK ( 0.38 sec) Tl.inp -18964.980392422680 OK ( 0.20 sec) Tm.inp -12943.673231341207 OK ( 0.57 sec) U.inp -25598.130377186128 OK ( 1.07 sec) V.inp -941.660675122608 OK ( 0.10 sec) W.inp -15283.018032218411 OK ( 0.35 sec) Xe.inp -5307.534782330816 OK ( 0.31 sec) Yb.inp -13395.794054369173 OK ( 0.21 sec) Y.inp -3333.557345854181 OK ( 0.16 sec) Zn.inp -1699.535304184784 OK ( 0.14 sec) Zr.inp -3536.662607697579 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/ATOM/regtest-1 (90 of 273) done in 170.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-kind (111 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 2.71 sec) CH4-PBE0_TC.inp -7.94392207394998 OK ( 6.73 sec) CH3-PBE0_TC.inp -7.34351803811808 OK ( 7.82 sec) CH3-PBE0_TC_LRC.inp -7.35848767039029 OK ( 12.06 sec) CH4-PBE0_TC_LRC.inp -7.96099821193448 OK ( 8.77 sec) farming-1.inp - OK ( 13.64 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853472 OK ( 1.88 sec) Ne-periodic-shortrange.inp -772.98184640121030 OK ( 13.05 sec) wB97X-V.inp -1.11098988553848 OK ( 4.33 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-hybrid-4 (102 of 273) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-polar (112 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649560477 OK ( 6.04 sec) almo-no-deloc.inp -137.557304847837145 OK ( 5.28 sec) s-almo-no-deloc.inp -376.100830281438675 OK ( 9.11 sec) s-almo-no-deloc-odd-ne.inp -115.255611360340396 OK ( 9.93 sec) FH-chain.inp -98.108319996507674 OK ( 7.06 sec) ion-pair.inp -115.006279639495403 OK ( 57.92 sec) LiF.inp -127.539319485673147 OK ( 19.78 sec) zero-electron-frag.inp -98.728605260075256 OK ( 10.77 sec) matrix-iterate.inp -127.379124535160543 OK ( 25.38 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-almo-2 (95 of 273) done in 165.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-5 (113 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504501114 OK ( 3.29 sec) H2O-trunc-auto.inp -75.99943504501114 OK ( 3.36 sec) H2O-coul-0.inp -76.02314790926953 OK ( 2.30 sec) H2O-trunc-auto-md.inp -0.752385976533E+02 OK ( 5.02 sec) CH3-trunc-auto.inp -39.13005530524274 OK ( 4.64 sec) CH3-trunc-1.inp -39.36116309744139 OK ( 5.69 sec) CH3-trunc-auto-md.inp -0.387264301930E+02 OK ( 10.27 sec) CH3-coul-0.inp -39.39910229689045 OK ( 5.09 sec) h2o-respa.inp -76.02310918725249 OK ( 27.93 sec) h2o-respa_restart.inp -76.02267217093629 OK ( 18.83 sec) H2O-id-auto.inp -88.00800458675083 OK ( 2.34 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-hfx-periodic (101 of 273) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-nmr-1 (114 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QMMM/QS/regtest-cdft HeH-water-noconstraint.inp -2.95332848942818 OK ( 3.91 sec) HeH-water-cdft-state-1.inp - OK ( 18.49 sec) HeH-water-cdft-state-2.inp - OK ( 12.49 sec) HeH-water-mixed-cdft-1.inp 0.318940758388 OK ( 5.54 sec) HeH-water-mixed-cdft-2.inp 0.318940758388 OK ( 7.72 sec) HeH-water-mixed-cdft-3.inp -2.564762048322885 OK ( 14.74 sec) HeH-water-mixed-cdft-4.inp -2.564762047969820 OK ( 20.16 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QMMM/QS/regtest-cdft (106 of 273) done in 94.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-ot-2 (115 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-gapw-4 CO.inp -111.98853660284628 OK ( 1.37 sec) CO_xastpxfh.inp -92.34078808083960 OK ( 3.95 sec) CO_xastpxfh_locall.inp -92.76703520816103 OK ( 5.34 sec) CO_xastpxfh_150Ry.inp -92.84739365620294 OK ( 6.07 sec) CO_xastpxfh_pdos.inp -92.34078808083960 OK ( 5.52 sec) H2O_gpw.inp -17.10774257570851 OK ( 5.17 sec) Ne-BP.inp -128.04346037104068 OK ( 4.74 sec) H2O_gpw_full_gapw.inp -17.10774257570851 OK ( 5.28 sec) H2O_Onopaw.inp -17.10774257570851 OK ( 5.24 sec) H2O_allnopaw.inp -16.14000416635839 OK ( 34.87 sec) H2O_Hnopaw_pp.inp -14.67461500144145 OK ( 1.02 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 1.71 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 1.77 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 1.74 sec) H2O_Onopaw_gop.inp -17.10699808931187 OK ( 4.56 sec) Fe.inp -1169.32261586005029 OK ( 1.20 sec) H2O_constant_extpot_GAPW.inp -17.15693243216122 OK ( 5.62 sec) H2O_uniform_efield_GAPW.inp -17.15696477358680 OK ( 7.38 sec) O2_xas_beta_spin.inp -20.79715367779677 OK ( 9.90 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-gapw-4 (97 of 273) done in 140.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-almo-1 (116 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 1.27 sec) mol.inp -0.713831957463E+02 OK ( 26.56 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.43 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.49 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.08 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.14 sec) water_3_fdbg.inp -348.94150458005100 OK ( 3.23 sec) water_3_fdbg_inv.inp -352.12828908277044 OK ( 3.48 sec) water_3_full.inp -12.8190719912 OK ( 1.86 sec) water_3_full_num.inp -12.8190719693 OK ( 1.88 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 8.61 sec) water_3_walls.inp -0.127764135533E+02 OK ( 8.79 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 8.75 sec) zwitt.inp -0.336338875788E+02 OK ( 7.19 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 9.93 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 10.10 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 8.82 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 10.92 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QMMM/SE/regtest (98 of 273) done in 138.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-1-4 (117 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681255E+03 OK ( 10.04 sec) O2-UKS-NMR-2.inp 0.681851E+03 OK ( 10.59 sec) O2-UKS-NMR-3.inp 0.681219E+03 OK ( 9.30 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 4.02 sec) O2-UKS-NMR-5.inp 0.681851E+03 OK ( 10.38 sec) O2-UKS-NMR-6.inp 0.681851E+03 OK ( 10.38 sec) O2-UKS-NMR-7.inp 0.681338E+03 OK ( 10.81 sec) O2-UKS-NMR-8.inp 0.681851E+03 OK ( 10.76 sec) O2-UKS-NMR-9.inp 0.681219E+03 OK ( 9.53 sec) O2-UKS-NMR-10.inp 0.681338E+03 OK ( 10.51 sec) O2-UKS-NMR-11.inp 0.681851E+03 OK ( 10.41 sec) O2-UKS-NMR-12.inp 0.681010E+03 OK ( 10.57 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-nmr-uks-1 (100 of 273) done in 135.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/SE/regtest-3-4 (118 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420359 OK ( 0.36 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482423017 OK ( 0.31 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549252 OK ( 0.55 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310725 OK ( 0.57 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672387 OK ( 0.60 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547741795 OK ( 0.65 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333299 OK ( 0.69 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839907 OK ( 0.76 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699706 OK ( 0.96 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934948 OK ( 0.78 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535751 OK ( 0.52 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410289 OK ( 0.57 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843827 OK ( 0.64 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997920 OK ( 0.60 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055763 OK ( 0.62 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735594 OK ( 0.67 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106034 OK ( 0.78 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522631 OK ( 0.80 sec) UO2-switch2binary_restart-1.inp -77.426302152735047 OK ( 0.79 sec) UO2-switch2binary_restart-2.inp -77.379440574247951 OK ( 0.81 sec) UO2-switch2binary_restart-3.inp -77.372160495540058 OK ( 0.78 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184137358807 OK ( 0.85 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600962788110 OK ( 0.65 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969918737873 OK ( 1.28 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440298183958134 OK ( 1.91 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246616984 OK ( 2.08 sec) UO2-2x2x2-genpot_units.inp -77.461096432231173 OK ( 0.96 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232780 OK ( 0.53 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309443 OK ( 1.00 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722188 OK ( 0.67 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950220080 OK ( 1.66 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455303 OK ( 0.52 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101262 OK ( 0.99 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618482 OK ( 0.66 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020459837 OK ( 1.39 sec) UO2-2x2x2-cascade-1.inp -77.223324647984811 OK ( 2.97 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455303 OK ( 0.55 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043114723 OK ( 0.74 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089653 OK ( 0.60 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549252 OK ( 0.49 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266279 OK ( 0.67 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972923 OK ( 0.58 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232780 OK ( 0.62 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377254 OK ( 0.72 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543729 OK ( 0.61 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549252 OK ( 0.51 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915493 OK ( 0.62 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499316 OK ( 0.57 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070523 OK ( 1.27 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774067226 OK ( 0.37 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070466 OK ( 0.36 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827853768 OK ( 5.95 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827850926 OK ( 0.42 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827855360 OK ( 0.43 sec) UO2-4x4x4-fixd.inp -619.588154772237317 OK ( 1.05 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 1.91 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 1.80 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 2.42 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 1.13 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-7-2 (99 of 273) done in 138.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-mp2-3 (119 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725113463 OK ( 11.04 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726266040 OK ( 11.80 sec) Ar_mixed_cuboidal.inp -21.07447022552227 OK ( 21.78 sec) Ar_mixed_cylindrical.inp -21.07447169544775 OK ( 20.84 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467387 OK ( 2.83 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467386 OK ( 2.98 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550851 OK ( 6.64 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-ps-implicit-1-1 (109 of 273) done in 89.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-sccs-2 (120 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-ot-1 H2O.inp -17.13993294347300 OK ( 1.99 sec) H2O-print.inp -17.13993294347300 OK ( 5.44 sec) H2O-OT-1.inp -17.13993288711837 OK ( 2.58 sec) H2O-OT-2.inp -17.13993271169243 OK ( 2.30 sec) H2O-OT-3.inp -17.14010565296109 OK ( 7.24 sec) H2O-OT-4.inp -17.13983663796183 OK ( 1.20 sec) H2O-OT-5.inp -17.14028120016568 OK ( 0.76 sec) H2O-OT-6.inp -17.14023441038930 OK ( 3.88 sec) H2-1.inp -0.81434928939898 OK ( 2.73 sec) H2-2.inp -0.80551808334131 OK ( 2.14 sec) H2-3.inp -0.81893458480549 OK ( 2.78 sec) Ar-14.inp -20.95260103651521 OK ( 0.48 sec) Ar-15.inp -20.94915328744420 OK ( 0.79 sec) Ar-16.inp -20.95260103651521 OK ( 0.48 sec) Ar-17.inp -20.94915310647788 OK ( 0.63 sec) Ar-18.inp -20.95260103651521 OK ( 0.48 sec) Ar-19.inp -20.94915329488905 OK ( 0.62 sec) Ar-20.inp -20.95260103651521 OK ( 0.52 sec) Ar-21.inp -20.94915329581137 OK ( 0.64 sec) H2O-7.inp -16.61131960956055 OK ( 0.62 sec) H2O-8.inp -16.81098263922691 OK ( 2.63 sec) H2O-9.inp -16.81101028393628 OK ( 1.63 sec) H2O-10.inp -16.81101154661028 OK ( 1.89 sec) H2O-OT-ASPC-1.inp -17.13993294752110 OK ( 4.06 sec) H2O-OT-ASPC-2.inp -17.13994191008369 OK ( 2.94 sec) H2O-OT-ASPC-3.inp -17.13994199189052 OK ( 4.13 sec) H2O-OT-ASPC-4.inp -17.13994198373834 OK ( 3.95 sec) H2O-OT-ASPC-5.inp -17.13993068768170 OK ( 2.28 sec) H2O-OT-ASPC-6.inp -17.13941008477993 OK ( 1.97 sec) H2O-bs_input.inp -17.13993294347300 OK ( 1.81 sec) H2O-broyden-1.inp -17.16150836032279 OK ( 4.45 sec) H2O-broyden-2.inp -17.16049547753791 OK ( 4.39 sec) H2O-inverse_up.inp -17.14017488222621 OK ( 3.55 sec) H2O-magnetic.inp 0.00000000 OK ( 1.44 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-ot-1 (105 of 273) done in 127.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-dm-ls-scf-3 (121 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 3.89 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 2.11 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 4.02 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 3.81 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 2.63 sec) no-gapw-1.inp 0.243661E+04 OK ( 9.95 sec) no-gapw-2.inp 0.134947E+05 OK ( 4.13 sec) no-gapw-3.inp 0.135135E+05 OK ( 5.43 sec) no-gapw-4.inp 0.380130E+03 OK ( 8.98 sec) no-gapw-5.inp 0.163574E+05 OK ( 3.14 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 4.09 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 3.99 sec) no-gapw-1-distributed.inp 0.243668E+04 OK ( 10.38 sec) no-gapw-1-replicated.inp 0.243668E+04 OK ( 10.22 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 4.15 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 3.49 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 2.51 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 1.53 sec) no-gapw-gpw-1.inp 0.162123E+04 OK ( 2.33 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.90 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 4.00 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 4.02 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-nmr-6 (104 of 273) done in 131.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-hole-funct (122 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-kind ch2o_1.inp -22.56644338703089 OK ( 1.02 sec) ch2o_2.inp -22.56644338703089 OK ( 1.08 sec) ch2o_3.inp -59.93603129436981 OK ( 1.07 sec) ch2o_4.inp -59.93603129436981 OK ( 0.93 sec) ch2o_5.inp -22.56644338703089 OK ( 1.02 sec) ch2o_6.inp -59.93603129436981 OK ( 0.98 sec) ch2o_7.inp -22.56644338703089 OK ( 1.02 sec) ch2o_8.inp -22.56644338703089 OK ( 0.95 sec) ch2o_9.inp -22.56644338703089 OK ( 0.90 sec) H2_upf.inp -1.13501862888785 OK ( 10.79 sec) H2O_upf.inp -17.11480670078885 OK ( 18.59 sec) CH2O_upf.inp -22.74199167287037 OK ( 24.60 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-kind (111 of 273) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/MC/regtest (123 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488257587 OK ( 4.62 sec) ZrF2-PM6.inp -986.05934590962602 OK ( 1.69 sec) Hg_cat.inp -17.60873200000000 OK ( 0.32 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.12 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.11 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.08 sec) Fe2.inp -841.18110698087833 OK ( 0.57 sec) FeC.inp -545.05816363206452 OK ( 0.47 sec) FeH_1cat.inp -427.83088810217498 OK ( 0.73 sec) FeH_7cat.inp -144.32569270051394 OK ( 0.47 sec) FeH_8cat.inp -46.77363824958218 OK ( 0.39 sec) FeH_9cat.inp 11798.83943644446481 OK ( 0.09 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968342898 OK ( 4.30 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488257587 OK ( 4.50 sec) CH3Cl2.inp -675.24590158166939 OK ( 2.73 sec) c2h5cl.inp -567.95662868872819 OK ( 24.40 sec) sio2.inp -655.26147156432012 OK ( 8.34 sec) stp1.inp -1789.84713338782717 OK ( 0.37 sec) stp2.inp -1866.80999960499162 OK ( 0.53 sec) stp3.inp -1830.57737362865964 OK ( 0.47 sec) stp4.inp -1855.59205973407757 OK ( 0.47 sec) stp6.inp -1789.84713338782717 OK ( 0.40 sec) scan_zn_1w_cp2k.inp -282.31129947389235 OK ( 4.57 sec) zn_1w_debug.inp -329.29454943674426 OK ( 23.34 sec) H2O-32.inp -10178.11028409525898 OK ( 7.96 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983702 OK ( 0.73 sec) 2h2o_disp1.inp -649.05174548613320 OK ( 0.30 sec) 2h2o_disp2.inp -649.05174548613320 OK ( 0.34 sec) 2h2o_disp3.inp -649.14047694570911 OK ( 0.74 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/SE/regtest-2-2 (107 of 273) done in 133.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/SE/regtest-3-2 (124 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200276502 OK ( 9.81 sec) CH3_GPW.inp -7.299545357478635 OK ( 17.17 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-mp2-3 (119 of 273) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-bs (125 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049703096 OK ( 17.79 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-sccs-2 (120 of 273) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-dft-filtermat (126 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-polar h2o_LRraman.inp 0.006125121412 OK ( 0.89 sec) h2o_LRraman_loc.inp 0.009153812508 OK ( 17.71 sec) h2o_LRraman_noort.inp 0.023303680948 OK ( 3.79 sec) H2O_md_polar.inp 0.635317998131 OK ( 39.13 sec) xTB_LRraman.inp 0.804852847403 OK ( 0.42 sec) xTB_LRraman_loc.inp 0.804852847403 OK ( 0.41 sec) h2o_LRraman_LRI.inp 0.004262543005 OK ( 4.89 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-polar (112 of 273) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-nmr-4 (127 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005916 OK ( 12.83 sec) H2_dist_0.9_pao.inp -1.153696829899779 OK ( 13.82 sec) H2_dist_1.2_pao.inp -1.105593015895771 OK ( 11.12 sec) H2_dist_0.9_GP.inp -1.153605590904514 OK ( 1.01 sec) H2_dist_0.9_NN.inp -1.153602373734723 OK ( 4.02 sec) H2_dist_0.9_LAZY.inp -1.153510619362428 OK ( 1.01 sec) H2_GP_pot_checkforces.inp - OK ( 6.98 sec) H2_GP_overlap_checkforces.inp - OK ( 6.41 sec) H2_GP_r12_checkforces.inp - OK ( 7.06 sec) H2_LAZY_checkforces.inp - OK ( 7.04 sec) H2_NN_r12_checkforces.inp - OK ( 9.34 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-pao-4 (110 of 273) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-gpw-7 (128 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-gapw-1 CO.inp -110.24233125201182 OK ( 0.73 sec) CO_xastphh.inp -100.25171072116272 OK ( 1.48 sec) CO_xastphh_r.inp -90.51322995242209 OK ( 2.81 sec) CO_xastpfh.inp -79.09997117400053 OK ( 3.87 sec) CH3SH_xastpfh_overlap.inp -430.51912534155139 OK ( 29.71 sec) CH3SH_xastpfh_list.inp -430.51907934798220 OK ( 8.44 sec) c8_pmix_gapw_all.inp -302.63376739633338 OK ( 13.03 sec) c8_pmix_gapw_all_xashh.inp -297.77088288768982 OK ( 10.20 sec) c8_broy_gapw_all.inp -303.76231051467403 OK ( 2.75 sec) c8_broy_gapw_all_xashh.inp -296.95066303779106 OK ( 25.08 sec) CO_xastpfh_gsot.inp -79.09997113686372 OK ( 5.91 sec) CO_xastpflex.inp -104.77564814878235 OK ( 15.71 sec) CO_xastpflex_c0.3l0.7.inp -96.35042787145858 OK ( 2.56 sec) CO_xastpflex_c0.3.inp -96.24333752598056 OK ( 2.31 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-gapw-1 (108 of 273) done in 145.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-pol (129 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414023 OK ( 1.20 sec) H2O-gapw-all.inp -75.88129901177511 OK ( 1.49 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.54 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.75 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.64 sec) H2O-gapwxc-gth.inp -17.16421780562361 OK ( 2.65 sec) H2S-gapw.inp -11.26886317831746 OK ( 1.20 sec) HF_gapw_all_LB.inp -98.78814781393017 OK ( 1.88 sec) OF_gapw_all_lsd_LB.inp -174.10093735007851 OK ( 3.33 sec) H-gapw-all.inp -0.49303180665609 OK ( 0.72 sec) He2-all.inp -5.00398521082511 OK ( 1.16 sec) He2-all-md.inp -5.02915069982163 OK ( 6.62 sec) H2O-gapw-gth-pvh.inp -17.16034506414023 OK ( 1.29 sec) H2O-gapw-all_noortho.inp -75.88145710711741 OK ( 2.32 sec) H2O-gapw-all_localize_noortho.inp 7.0317611594 OK ( 0.84 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 1.04 sec) Be_GAPW.inp -14.78558413889638 OK ( 0.92 sec) Na_atom.inp -154.80563563674156 OK ( 16.70 sec) h2o_dist.inp -17.10541211309397 OK ( 2.88 sec) H2S-gapw-gop.inp -11.25667348799421 OK ( 2.84 sec) H2S-gapw-ot.inp -11.03318649928884 OK ( 1.24 sec) H2S-gapw-gop-ot.inp -11.25777225805311 OK ( 3.31 sec) xrd.inp - OK ( 1.93 sec) HF_gapw_TPSS.inp -100.48684877591266 OK ( 84.07 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-gapw (103 of 273) done in 175.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-6 (130 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 16.11 sec) JAC_us.inp -0.123302841454E+03 OK ( 16.52 sec) JAC_gen.inp -0.125331681881E+03 OK ( 17.78 sec) arginine.inp 0.109450724370E+00 OK ( 0.56 sec) arginine0.inp 0.115267385339E+00 OK ( 0.42 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.39 sec) water_reord.inp 0.183700943310E-02 OK ( 1.40 sec) phenobenz.inp 0.218738848255E+00 OK ( 0.66 sec) liquid.inp -0.857747949868E+02 OK ( 1.79 sec) wat125.inp -0.201482786158E+01 OK ( 0.68 sec) wat125_Tanneal.inp 125.766658 OK ( 0.64 sec) wat125_Tanneal_restart.inp 443.013117 OK ( 0.61 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 1.70 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.23 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.26 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.56 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 1.18 sec) acn-2.inp - OK ( 1.20 sec) H2OFe-5_75-2.inp - OK ( 0.55 sec) I3.inp 0.130398739829E+02 OK ( 0.26 sec) water_tip4p.inp -0.111390529409E-01 OK ( 2.87 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-5 (113 of 273) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-ps-implicit-1-2 (131 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-almo-1 almo-x.inp -137.653122943843954 OK ( 4.78 sec) almo-guess.inp -137.653042892982569 OK ( 11.18 sec) almo-scf.inp -137.652214083391300 OK ( 11.77 sec) almo-d.inp -85.963944793036347 OK ( 22.31 sec) almo-fullx.inp -137.653899517152894 OK ( 5.75 sec) almo-fullx-then-scf.inp -137.653043387272248 OK ( 8.76 sec) almo-then-wannier.inp -137.653091045559279 OK ( 6.12 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-almo-1 (116 of 273) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/SE/regtest-2-1 (132 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 4.46 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 3.27 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 4.86 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 4.36 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 3.62 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 4.89 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 5.04 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 4.41 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 4.92 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 4.20 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 4.38 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 4.99 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 4.32 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 4.45 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 16.72 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-nmr-1 (114 of 273) done in 101.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-dft-vdw-corr-2 (133 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-ot-2 N3-1.inp -29.59821176167741 OK ( 0.64 sec) N3-2.inp -29.65932125326022 OK ( 2.89 sec) N3-3.inp -29.49104040641568 OK ( 3.33 sec) N3-4.inp -29.21393266858669 OK ( 3.23 sec) N3-5.inp -29.50636857432847 OK ( 6.32 sec) N3-6.inp -29.47155900748876 OK ( 3.28 sec) N3-7.inp -29.34245996480452 OK ( 3.90 sec) N3-8.inp -27.49588880552322 OK ( 2.67 sec) N3-9.inp -29.51855558094917 OK ( 2.50 sec) N3-10.inp -29.76885496566740 OK ( 1.77 sec) H2O-sic-ad-1.inp -16.09479367271418 OK ( 0.87 sec) H2O-sic-ad-2.inp -16.19211475613395 OK ( 1.23 sec) H-1.inp -0.48747822927139 OK ( 0.52 sec) H-2.inp -0.48747588716603 OK ( 0.45 sec) H2O-1.inp -15.42239209735923 OK ( 0.54 sec) H2O.inp -17.16150637179242 OK ( 2.17 sec) H2O-dist-1.inp -34.28553811389403 OK ( 1.01 sec) H2O-dist-2.inp -34.28553811389403 OK ( 0.97 sec) H2O-dist-3.inp -34.28553811389403 OK ( 0.95 sec) H2O-dist-4.inp -34.28553811389403 OK ( 0.93 sec) H2O-dist-8.inp -33.47012389901271 OK ( 0.42 sec) H2_trip.inp -0.71619563505474 OK ( 1.01 sec) C-sic-1.inp -5.25260234791282 OK ( 2.39 sec) C-sic-2.inp -5.28420620593524 OK ( 1.59 sec) C_ot.inp -5.33746454516260 OK ( 0.82 sec) C_fermi.inp -5.34109284627952 OK ( 0.70 sec) Al_fermi.inp -8.17296838715158 OK ( 3.61 sec) H2O-plan-2.inp - OK ( 2.22 sec) H2O-plan-3.inp - OK ( 2.97 sec) H2O-broy.inp -15.92280592863554 OK ( 0.94 sec) H2O-dist-17.inp -33.47012389901271 OK ( 0.42 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-ot-2 (115 of 273) done in 100.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-sparsity (134 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931276 OK ( 6.35 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832584 OK ( 7.39 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710763004 OK ( 1.70 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850057256 OK ( 1.51 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290241293 OK ( 0.54 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605730118 OK ( 2.94 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854822990 OK ( 1.33 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835318 OK ( 7.34 sec) CH_GV09_1.0.inp -4.43307760726129 OK ( 12.10 sec) H2O_GV09_1.0.inp -13.36025091212551 OK ( 14.29 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-hole-funct (122 of 273) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-admm-2 (135 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668937197 OK ( 11.28 sec) Al2O3.inp -202.455703790501957 OK ( 4.88 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 7.39 sec) Co_complex.inp -134.129933982501825 OK ( 2.58 sec) N3_rp_md.inp -270.165560049583632 OK ( 20.67 sec) N3_dp_md.inp -270.165693708853723 OK ( 20.77 sec) N3_rp_dp_md.inp -270.165612978419233 OK ( 20.91 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/SE/regtest-3-4 (118 of 273) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-double-hybrid-2 (136 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833875962 OK ( 13.54 sec) cu2cl6_m3_std.inp -169.43148332469809 OK ( 13.40 sec) cu2cl6_m1_clp6cud9.inp -183.98920658851665 OK ( 13.37 sec) cu2cl6_m3_clp6cud9.inp -183.76051965976060 OK ( 13.53 sec) o2.inp -31.67129696552951 OK ( 16.04 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-bs (125 of 273) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/SE/regtest (137 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641291890 OK ( 13.88 sec) Si_bulk8-2.inp -31.297821641291890 OK ( 13.53 sec) Si_bulk8-3.inp -31.297821641295169 OK ( 13.81 sec) Si_bulk8-4.inp -31.297821641289804 OK ( 13.50 sec) Si_bulk8-5.inp -31.297821642985280 OK ( 13.77 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-dft-filtermat (126 of 273) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-dm-ls-scf-1 (138 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985507773 OK ( 6.86 sec) H2O_DSD-BLYP.inp -76.311305833142086 OK ( 6.66 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-double-hybrid-2 (136 of 273) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-admm-dm (139 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 2.22 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818486 OK ( 4.89 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106016 OK ( 4.32 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 2.55 sec) multipole_dipole.dbg_f_real.inp -0.386351982869722 OK ( 1.41 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345726 OK ( 4.43 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 3.85 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 4.45 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621473 OK ( 7.41 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.93 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.49 sec) multipole_ch_dip.dbg_st.inp 0.000000013963 OK ( 3.03 sec) multipole_ch_dip_qu.dbg_st.inp 0.000000036253 OK ( 2.54 sec) multipole_ch_qu.dbg_st.inp 0.000000051385 OK ( 2.25 sec) multipole_charge.dbg_st.inp 0.000000001737 OK ( 0.51 sec) multipole_dip_qu.dbg_st.inp 0.000000032576 OK ( 2.54 sec) multipole_dipole.dbg_st.inp 0.000000010655 OK ( 3.14 sec) multipole_quadrupole.dbg_st.inp 0.000000057912 OK ( 4.68 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 2.18 sec) water_charge_array.inp -0.396436748361E-03 OK ( 2.08 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 1.86 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 1.70 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 2.52 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 2.48 sec) argon_atprop.inp -0.211229963864E+00 OK ( 4.54 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 3.09 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 7.34 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 2.33 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-1-4 (117 of 273) done in 123.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-md-extrap (140 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216400312 OK ( 6.38 sec) si8_broy_kry.inp -31.06534449801320 OK ( 10.28 sec) si8_broy_kry_r.inp -31.06537126808083 OK ( 23.15 sec) H2O-meta-mindisp.inp -0.171442928645E+02 OK ( 6.31 sec) H2O-meta-mindisp2.inp -0.171500041401E+02 OK ( 6.85 sec) si8_broy_lsd.inp -31.14863007679910 OK ( 10.59 sec) md-01.inp -0.116386167897E+01 OK ( 11.88 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-gpw-7 (128 of 273) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-double-hybrid-3 (141 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 3.22 sec) MC_QS_restart.inp -51.34909000 OK ( 3.91 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 4.24 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 3.92 sec) GEMC_swap_box1.inp 0.55872200 OK ( 6.28 sec) canonical.inp 0.55333815 OK ( 0.23 sec) canonical_bias.inp 0.38566238 OK ( 0.80 sec) virial.inp -.723498E+03 OK ( 1.10 sec) hmc.inp -2.49775342 OK ( 20.97 sec) MC_QS_cluster.inp -123.50714373283110 OK ( 45.34 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/MC/regtest (123 of 273) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-ps-implicit-2-3 (142 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797683 OK ( 11.17 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672598 OK ( 13.12 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209147 OK ( 13.33 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230290 OK ( 2.48 sec) Ar_neumann.inp -21.07453252008574 OK ( 22.43 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-ps-implicit-1-2 (131 of 273) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-gpw-2-2 (143 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 1.58 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 4.84 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 4.06 sec) o2-gapw-uks-1.inp 0.754417E+03 OK ( 11.83 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 1.54 sec) c2h2_list-1.inp 0.287924E+03 OK ( 5.65 sec) no_list-1.inp 0.111932E+04 OK ( 10.29 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 8.03 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 11.49 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 4.97 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 2.58 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 4.18 sec) o2-gapw-uks-restart-1.inp 0.754417E+03 OK ( 12.36 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-nmr-4 (127 of 273) done in 101.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-epr-1 (144 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587658 OK ( 2.12 sec) Ar-ref-2.inp -42.09263109461509 OK ( 2.53 sec) Ar-ref-3.inp -42.11488990470005 OK ( 9.86 sec) Ar-ref-4.inp -42.28547136845741 OK ( 13.26 sec) Ar-ref-5.inp -42.11488990470003 OK ( 4.42 sec) Ar-ref-6.inp -42.28547136845744 OK ( 5.42 sec) Ar-ref-7.inp -42.28547136845744 OK ( 5.44 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-sparsity (134 of 273) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-4 (145 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.19 sec) H2OandI-dangchang.inp -0.264972264736E+01 OK ( 24.47 sec) deca_cg.inp -0.710872118265618 OK ( 0.58 sec) deca_sc.inp -0.252779471272457 OK ( 1.10 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.11 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.18 sec) nacl_cg.inp -160.303854183954797 OK ( 3.01 sec) nacl_sc.inp -160.303854183864075 OK ( 6.44 sec) quartz_cg.inp 0.110910625643E+02 OK ( 18.78 sec) quartz_sc.inp 0.110910625668E+02 OK ( 17.81 sec) flibe.inp -0.117512040363E+01 OK ( 0.32 sec) fli_small1.inp 1.310083443876858 OK ( 0.08 sec) fli_small2.inp -0.280532103030175 OK ( 0.07 sec) fli_small3.inp -0.204261021617205 OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-pol (129 of 273) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-3 (146 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.05 sec) O2.inp -23.350344185743403 OK ( 5.00 sec) H2O-3.inp -23.374149178307533 OK ( 16.83 sec) N3-rp_colvar.inp -270.215634431175090 OK ( 19.16 sec) Periclase.inp -44.998481897029023 OK ( 5.75 sec) Periclase_2.inp -42.823082184517261 OK ( 12.70 sec) H2O-MNDO-KDSOd.inp -351.37908064005416 OK ( 5.82 sec) LM-KSDO.inp -5270.28169316256208 OK ( 8.71 sec) LM-KSDO-D.inp -5270.37710158087339 OK ( 12.90 sec) SiO2.inp -2190.75485592492396 OK ( 17.21 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/SE/regtest-3-2 (124 of 273) done in 119.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-hybrid-3 (147 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523319642 OK ( 6.63 sec) CH3_B2PLYP_allelec.inp -39.834792818663757 OK ( 16.61 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-double-hybrid-3 (141 of 273) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-excl-R (148 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 1.46 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 1.37 sec) JAC_distr.inp -0.123353543684E+03 OK ( 17.79 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.48 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.20 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 2.06 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.92 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 7.35 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 1.36 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.36 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.20 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 1.25 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 1.29 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 1.32 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 1.39 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 1.45 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 1.41 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 1.43 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 1.36 sec) cubane_15.inp 0.1143720633 OK ( 0.80 sec) cubane_0.inp 0.1143720633 OK ( 0.86 sec) cf_genpot_debug.inp - OK ( 0.46 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 2.32 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 1.41 sec) argon_ext.inp 0.184419373617E-01 OK ( 1.56 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.21 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.20 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.21 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.76 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.64 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.59 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.57 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.57 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-6 (130 of 273) done in 100.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246287963 OK ( 8.72 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080371468 OK ( 10.25 sec) CH3-BP-CAUCHY.inp -7.36936246287963 OK ( 8.96 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080371468 OK ( 10.28 sec) CH4-BP-MO_DIAG.inp -8.07859057522787 OK ( 5.79 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522787 OK ( 5.41 sec) CH4-BP-NONE.inp -8.07630758920475 OK ( 5.33 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-admm-2 (135 of 273) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QMMM/QS/regtest-3 (149 of 273) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-excl-G (150 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 0.78 sec) H2O-32-dftb-ls-8.inp -65.156509052448342 OK ( 0.73 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112373 OK ( 0.58 sec) H2_curvy-1.inp -27.808687287776745 OK ( 2.73 sec) H2_curvy-2.inp -27.808687287776742 OK ( 7.31 sec) H2_curvy-3.inp -27.808687287776745 OK ( 3.01 sec) H2O-chebyshev-01.inp -32.574187281046825 OK ( 2.22 sec) H2O-ewindow-01.inp -17.178459065026129 OK ( 10.84 sec) H2O-dft-ecube.inp -51.496123149380807 OK ( 7.11 sec) H2O-dipole.inp 0.48621123 OK ( 5.07 sec) H2O-restart-write.inp -51.496123149380807 OK ( 4.81 sec) H2O-restart-read.inp -51.496123418413525 OK ( 2.27 sec) H2O-restart-read-curvy.inp -51.496124073690218 OK ( 3.04 sec) H2O-curvy-prop.inp -17.163926787928453 OK ( 6.02 sec) H2O-dftb-tc2-1.inp -65.156509348969877 OK ( 0.65 sec) H2O-dftb-tc2-2.inp -65.156509348964875 OK ( 0.71 sec) ch4_DIIS-TRS4.inp -7.995026750654194 OK ( 1.29 sec) cho_DIIS-TRS4.inp -22.137028020221504 OK ( 2.13 sec) C_TRS4.inp -5.308650415558198 OK ( 63.75 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-dm-ls-scf-3 (121 of 273) done in 151.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/ATOM/regtest-2 (151 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 2.75 sec) dftd3_t5.inp -0.00012095226817 OK ( 2.94 sec) dftd3_t6.inp -84.2986351038 OK ( 5.76 sec) dftd3_t7.inp -84.2986244998 OK ( 6.02 sec) dftd3_t8.inp -0.00115782786021 OK ( 8.90 sec) dftd3_t9.inp -0.00115772641844 OK ( 3.22 sec) dftd3_t10.inp -0.00117296325816 OK ( 3.33 sec) dftd3_t11.inp -84.2986400085 OK ( 6.15 sec) dftd3_t12.inp -0.00117296325816 OK ( 3.38 sec) dftd3_t13.inp -0.00045037056834 OK ( 0.90 sec) dftd3_t14.inp -0.00022349123009 OK ( 0.93 sec) dftd3_t15.inp -0.00022349123009 OK ( 0.85 sec) argon-vdW-DF1.inp -85.04054534692297 OK ( 1.91 sec) argon-vdW-DF2.inp -85.20254545255042 OK ( 1.84 sec) argon-vdW-DF-cx.inp -84.54205188165942 OK ( 1.83 sec) argon-vdW-DF1-C09.inp -84.50117957603450 OK ( 1.80 sec) argon-vdW-DF-optB88.inp -84.83650261177553 OK ( 3.45 sec) argon-vdW-DF-optPBE.inp -84.83934531956025 OK ( 3.49 sec) argon-vdW-DF2-b86r.inp -84.62927314676058 OK ( 1.80 sec) argon-vdW-DF-cx0p.inp -42.30332492815149 OK ( 8.59 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-dft-vdw-corr-2 (133 of 273) done in 98.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-lrigpw (152 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245523566 OK ( 11.10 sec) CH3-BP-NONE_DM.inp -7.36784986947958 OK ( 9.01 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787149084 OK ( 10.27 sec) CH4-BP-NONE_DM.inp -8.07630758920494 OK ( 5.38 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364831 OK ( 6.06 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448826017 OK ( 4.86 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554868 OK ( 6.54 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-admm-dm (139 of 273) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-lrigpw-2 (153 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055039298 OK ( 1.96 sec) H2-big-2.inp -27.808422055526421 OK ( 1.92 sec) H2-big-3.inp -27.808586398678518 OK ( 2.05 sec) H2-big-4.inp -27.808505168773547 OK ( 1.93 sec) H2-big-5.inp -18.233645147453323 OK ( 0.89 sec) H2-big-6.inp -18.233645147453323 OK ( 0.74 sec) H2-big-7.inp -27.808422055039308 OK ( 3.50 sec) H2-big-8.inp -27.808422055039298 OK ( 3.54 sec) H2-big-9.inp -27.808395635729635 OK ( 1.87 sec) H2-big-10.inp -27.861569102354672 OK ( 7.93 sec) H2-big-11.inp -27.861591076741064 OK ( 14.42 sec) H2-big-12.inp -27.808422055039298 OK ( 1.91 sec) H2O-32-se-ls-2.inp -91.844809918117363 OK ( 2.56 sec) H2-big-nimages.inp -27.808422055039305 OK ( 1.96 sec) H2O-32-dftb-ls-2.inp -32.574187281046825 OK ( 0.61 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537347 OK ( 2.19 sec) H2O-32-dftb-ls-3.inp -65.156508566365289 OK ( 0.65 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-dm-ls-scf-1 (138 of 273) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-admm-3 (154 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134919 OK ( 41.01 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400042426 OK ( 17.57 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-ps-implicit-2-3 (142 of 273) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-cdft-3 (155 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273375 OK ( 0.16 sec) c2h4.inp -311.78373390456755 OK ( 0.15 sec) ch2o.inp -475.58698781898647 OK ( 0.24 sec) ch4.inp -180.05471494670988 OK ( 0.15 sec) ch4-restart.inp -180.05471494670988 OK ( 0.07 sec) h2o.inp -348.56201315272006 OK ( 0.59 sec) h2o_lsd.inp -348.56201315083570 OK ( 0.89 sec) h2op.inp -325.35457974557710 OK ( 0.27 sec) hcn.inp -346.49686119222849 OK ( 0.18 sec) hf.inp -499.98506659307861 OK ( 0.63 sec) nh4.inp -256.98965446201584 OK ( 0.33 sec) st.inp -2068.33296097918947 OK ( 1.52 sec) ch4-ot.inp -180.05385433112991 OK ( 0.60 sec) h2o_lsd-ot.inp -348.56201309940326 OK ( 12.51 sec) O-ROKS.inp -316.09951999999998 OK ( 0.07 sec) O2-ROKS.inp -641.56947944509795 OK ( 0.83 sec) NO2-ROKS.inp -746.41195758854042 OK ( 0.79 sec) hf_z.inp -499.28113628477752 OK ( 0.76 sec) h2o_meta.inp -0.127588615393E+02 OK ( 7.40 sec) H2O-PDDG.inp -327.87747718063753 OK ( 0.19 sec) b2h6_pm6.inp -191.26932146375492 OK ( 0.64 sec) ch2o_pm6.inp -440.23051289700749 OK ( 0.55 sec) hcn_pm6.inp -314.52868313880816 OK ( 0.54 sec) md.inp -233.396761017515473 OK ( 4.25 sec) O2-ROKS-PM6.inp -580.14588779285600 OK ( 1.02 sec) hcl.inp -279.22122951626682 OK ( 9.71 sec) hcl_ot.inp -279.22471953350464 OK ( 24.80 sec) hcl_z.inp -279.21403016786428 OK ( 8.84 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/SE/regtest-2-1 (132 of 273) done in 117.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-gw-cubic (156 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-md-extrap extrap-1.inp -34.29743922021591 OK ( 2.07 sec) extrap-2.inp -34.29743946995596 OK ( 2.49 sec) extrap-3.inp -34.29743946992093 OK ( 2.40 sec) extrap-4.inp -23.96815293123429 OK ( 2.45 sec) extrap-5.inp -34.29743946992093 OK ( 2.36 sec) extrap-6.inp -34.29743970376065 OK ( 2.14 sec) extrap-7.inp -24.76638357918209 OK ( 2.58 sec) extrap-8.inp -34.29743792262850 OK ( 1.93 sec) extrap-9.inp -34.29743942804903 OK ( 2.57 sec) extrap-10.inp -34.29743946992093 OK ( 2.21 sec) extrap-1-far.inp -34.03789069166160 OK ( 2.06 sec) extrap-2-far.inp -34.03789067208672 OK ( 1.92 sec) extrap-3-far.inp -34.03789067213839 OK ( 1.94 sec) extrap-4-far.inp -34.03789067214976 OK ( 2.07 sec) extrap-5-far.inp -34.03789067213839 OK ( 1.96 sec) extrap-6-far.inp -34.03789055570333 OK ( 2.13 sec) extrap-7-far.inp -34.03789064672608 OK ( 2.29 sec) extrap-8-far.inp -34.03789067213754 OK ( 2.03 sec) extrap-9-far.inp -34.03789088339541 OK ( 2.59 sec) extrap-10-far.inp -34.03789067213839 OK ( 1.94 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-md-extrap (140 of 273) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-double-hybrid-1 (157 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674842987 OK ( 6.37 sec) H2O-meta.inp -17.16168353866064 OK ( 6.39 sec) H2O-meta_res0.inp -17.16173774136897 OK ( 2.78 sec) H2O-meta_res1.inp -17.16200759021138 OK ( 1.66 sec) H2O-meta_res2.inp -17.16019189141393 OK ( 4.01 sec) H2O-meta_res3.inp -17.16211383662711 OK ( 3.96 sec) H2O-tpss.inp -34.47564039700801 OK ( 2.75 sec) H2O-tpss_new.inp -34.47564039700801 OK ( 2.50 sec) farming.inp - OK ( 5.39 sec) H2O-meta_coord.inp -0.171568202245E+02 OK ( 6.61 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 3.77 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 3.90 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-gpw-2-2 (143 of 273) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-mp2-4 (158 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223316 OK ( 7.79 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401889 OK ( 3.40 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312719 OK ( 3.49 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702191 OK ( 9.80 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245512630 OK ( 2.95 sec) Li-hybrid-MCY3.inp -7.46323602712929 OK ( 13.16 sec) Ne-hybrid-MCY3.inp -128.86159937474841 OK ( 4.46 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-hybrid-3 (147 of 273) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-sym-3 (159 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155346227354638 OK ( 11.57 sec) H2O_B2PLYP.inp -76.294872753304574 OK ( 6.21 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-double-hybrid-1 (157 of 273) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-gpw-6-4 (160 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.16 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.35 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.21 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.51 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.21 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.35 sec) al2o3.inp -0.281494799779E+03 OK ( 0.98 sec) al2o3-res.inp -0.281518554272E+03 OK ( 2.57 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.61 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.59 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.72 sec) nh3_dist_npt.inp -0.612567549413E+00 OK ( 0.80 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.37 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.46 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.45 sec) cu_eam_3.inp -0.089118611086518 OK ( 3.35 sec) NaCl.inp -0.754271873807E+02 OK ( 0.72 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.61 sec) water_2_TS.inp -0.0007023080 OK ( 4.94 sec) water_2_TS_CG.inp -0.0034700359 OK ( 11.53 sec) argon.inp -0.0001787063 OK ( 2.58 sec) 2d_pot.inp -0.3565466437 OK ( 0.13 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.73 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.78 sec) ace_ala_nme-amber.inp -0.1090707150 OK ( 0.12 sec) agpt.inp -0.292077327941E+01 OK ( 1.52 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.24 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.07 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.08 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-3 (146 of 273) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/LIBTEST (161 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 14.31 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 18.83 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 18.64 sec) NO2-EPR-keys-1.inp -0.137159E-02 OK ( 13.09 sec) H2Om.inp -75.90112324269101 OK ( 10.19 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-epr-1 (144 of 273) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/LIBTEST/libvori (162 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/SE/regtest H2O-MNDO.inp -351.41062851273375 OK ( 0.15 sec) c2h4.inp -311.78373390456755 OK ( 0.18 sec) ch2o.inp -475.58698781898704 OK ( 0.27 sec) ch4.inp -180.05471494670988 OK ( 0.18 sec) ch4-restart.inp -180.05471494670988 OK ( 0.06 sec) h2o.inp -348.56201315272017 OK ( 0.56 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.86 sec) h2op.inp -325.35457974557710 OK ( 0.28 sec) hcn.inp -346.49686119222849 OK ( 0.17 sec) hf.inp -499.98506659307884 OK ( 0.68 sec) nh4.inp -256.98965446201538 OK ( 0.37 sec) st.inp -2068.33296098783285 OK ( 1.48 sec) ch4-ot.inp -180.05385433112991 OK ( 0.71 sec) h2o_lsd-ot.inp -348.56201309940343 OK ( 12.58 sec) O-ROKS.inp -316.09951999999998 OK ( 0.07 sec) O2-ROKS.inp -641.56947944509727 OK ( 0.89 sec) NO2-ROKS.inp -746.41195754911769 OK ( 0.76 sec) c2h4_rm1.inp -306.76506723638983 OK ( 0.17 sec) h2op_2.inp -329.25843414831371 OK ( 2.43 sec) h2po4.inp -2630.34613336806115 OK ( 7.00 sec) geom.inp -5484.98115383713321 OK ( 9.41 sec) b2h6_pm6.inp -191.26932146375623 OK ( 0.56 sec) ch2o_pm6.inp -440.23051289700800 OK ( 0.52 sec) hcn_pm6.inp -314.52868313880901 OK ( 0.49 sec) H2O-MNDOD.inp -351.41062850631874 OK ( 0.70 sec) hcl.inp -277.98253318495534 OK ( 0.20 sec) brcl.inp -421.70439235613475 OK ( 0.20 sec) sih_x.inp -96.26092844300443 OK ( 0.30 sec) sih_y.inp -96.26092844300447 OK ( 0.21 sec) tio.inp -349.24954119989440 OK ( 0.27 sec) tio_noheader.inp -349.24954119989440 OK ( 0.31 sec) H2O-MNDO-si.inp -351.41062850810096 OK ( 0.15 sec) H2O-MNDO-si-nc.inp -351.41062851273375 OK ( 0.16 sec) h2o_gks.inp -312.50238362395936 OK ( 0.15 sec) h2o_gks_p.inp -312.50255232278329 OK ( 2.44 sec) h2o_gks_e.inp -312.28506268669003 OK ( 2.07 sec) ice-ewald-mol.inp -2502.02061965270150 OK ( 0.84 sec) ice-ewald-nomol.inp -2502.02061965270150 OK ( 0.83 sec) ice-ewald-r_cut.inp -2502.01852258319332 OK ( 0.82 sec) dimer_atprop.inp -697.08211512090850 OK ( 2.37 sec) h2o_vib.inp 1922.908914 OK ( 5.39 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/SE/regtest (137 of 273) done in 114.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/LIBTEST/libbqb (163 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166137156 OK ( 1.17 sec) C4H10-qmmm-gauss-1.inp -27.99615935897853 OK ( 0.87 sec) C4H10-qmmm-gauss-2.inp -14.5644203760 OK ( 1.27 sec) C4H10-qmmm-gauss-3.inp -16.28646466174772 OK ( 2.31 sec) C4H10-qmmm-gauss-4.inp -14.20640099563037 OK ( 2.19 sec) C4H10-qmmm-gauss-5.inp -14.20640099563037 OK ( 2.23 sec) C4H10-qmmm-gauss-6.inp -14.20640099562916 OK ( 2.19 sec) C4H10-qmmm-gauss-7.inp -14.93841856836937 OK ( 2.19 sec) C4H10-qmmm-gauss-9.inp -14.5593809076 OK ( 1.27 sec) C4H10-qmmm-gauss-10.inp -58.7819435511 OK ( 1.45 sec) C4H10-qmmm-gauss-11.inp -69.4186451942 OK ( 2.98 sec) C11H24-qmmm-gauss-0.inp -27.4305594836 OK ( 2.94 sec) sio2-qmmm-gauss-1.inp -487.25602648636522 OK ( 2.78 sec) sio2-qmmm-gauss-2.inp -487.31898448595393 OK ( 2.78 sec) sio2-qmmm-gauss-3.inp -488.02714102071297 OK ( 1.49 sec) constr.inp -28.2314151411 OK ( 5.10 sec) C4H10-qmmm-gauss-12.inp -14.20640099563023 OK ( 2.10 sec) constr_hb_mm.inp -30.72831524249862 OK ( 3.85 sec) constr_hb_qm.inp -30.55019251858447 OK ( 3.81 sec) water_3_dist.inp -0.171314409828E+02 OK ( 1.67 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QMMM/QS/regtest-3 (149 of 273) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-5-vib (164 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.49 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 1.29 sec) nh3-meta-ref.inp - OK ( 0.72 sec) nh3-meta-ref2.inp - OK ( 0.27 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 1.22 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 1.27 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 1.30 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 1.36 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 1.26 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 1.29 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 1.05 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.16 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.38 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.42 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.41 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.41 sec) H2O-restraint_3x3.inp 0.769155421056E-03 OK ( 0.14 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.40 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.44 sec) loop.inp -0.110975214201E+01 OK ( 0.65 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.35 sec) cyhex.inp 0.334467445119E-01 OK ( 0.39 sec) cycbut.inp 0.146699955633E+00 OK ( 0.45 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.22 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.21 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.23 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.22 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.25 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.20 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.34 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.20 sec) acn_respa.inp -0.161228239673E+00 OK ( 1.06 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.37 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.83 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.48 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.36 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.35 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 1.31 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 1.20 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.32 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.29 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 1.23 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 1.29 sec) nh3-meta-walks_1r.inp 0.955868401521E-02 OK ( 1.39 sec) nh3-meta-walks_2r.inp 0.146633526496E-01 OK ( 1.21 sec) H2O-meta-combine.inp 0.104348759338E-02 OK ( 0.35 sec) lewis.inp -25.423499443424980 OK ( 0.67 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-4 (145 of 273) done in 94.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-hfx-stress (165 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557462258 OK ( 14.82 sec) H2O_ADMM_MP2.inp -17.098151921337379 OK ( 16.07 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-mp2-4 (158 of 273) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-admm-1 (166 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-cdft-3 HeH-noconstraint.inp -3.01067446615106 OK ( 2.77 sec) HeH-cdft-state-1.inp 0.048406444567 OK ( 3.60 sec) HeH-cdft-state-2.inp 1.819391902441 OK ( 3.95 sec) HeH-mixed-cdft-1.inp 509.054275707975 OK ( 0.85 sec) HeH-mixed-cdft-2.inp 509.054275707975 OK ( 0.90 sec) HeH-mixed-cdft-3.inp 544.950180203872 OK ( 0.85 sec) HeH-mixed-cdft-11.inp 616.641603573444 OK ( 0.92 sec) HeH-mixed-cdft-4.inp -2.432588089627033 OK ( 1.16 sec) HeH-mixed-cdft-5.inp -2.432588089627033 OK ( 1.24 sec) HeH-mixed-cdft-6.inp -2.438344396867959 OK ( 3.90 sec) HeH-mixed-cdft-7.inp -2.438344396867959 OK ( 3.90 sec) HeH-mixed-cdft-12.inp -2.84548287253481 OK ( 0.92 sec) HeH-mixed-cdft-8.inp 509.054275707975 OK ( 1.18 sec) HeH-mixed-cdft-9.inp -2.432588089627033 OK ( 1.45 sec) HeH-mixed-cdft-10.inp -2.438344396866873 OK ( 5.24 sec) HeH-mixed-cdft-13.inp -2.84548287253481 OK ( 1.11 sec) HeH-mixed-cdft-14.inp -2.432588089627033 OK ( 1.63 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-cdft-3 (155 of 273) done in 60.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.21 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-excl-R (148 of 273) done in 98.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-sym-4 (167 of 273) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-sym-2 (168 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.37 sec) He_1.inp -1.399307796698 OK ( 0.05 sec) He_2.inp -1.336212351224 OK ( 0.06 sec) He_3.inp -1.416270865184 OK ( 0.06 sec) He_5.inp -1.408879880907 OK ( 0.07 sec) F_1.inp -24.171954774816 OK ( 0.12 sec) F_2.inp -24.171954774816 OK ( 0.14 sec) F_3.inp -24.171954774816 OK ( 0.15 sec) F_4.inp -23.517790822115 OK ( 0.12 sec) F_5.inp -23.437623684262 OK ( 0.11 sec) U.inp -25598.253318868767 OK ( 9.09 sec) Ru.inp -15.9518066199 OK ( 3.32 sec) Ru_basis.inp -15.951806619855 OK ( 0.10 sec) Ru_conf.inp -15.9897774741 OK ( 5.92 sec) atom_1.inp -0.462506882641 OK ( 0.09 sec) atom_2.inp -0.356859139125 OK ( 0.08 sec) atom_3.inp -0.462506882641 OK ( 0.09 sec) atom_4.inp -0.146531730136 OK ( 0.10 sec) atom_5.inp -0.462506882641 OK ( 0.09 sec) atom_c1.inp -0.460470116001 OK ( 0.07 sec) atom_c2.inp -0.348633649362 OK ( 0.05 sec) atom_c3.inp -0.460470116001 OK ( 0.05 sec) atom_c4.inp -0.038182392054 OK ( 0.06 sec) atom_c5.inp -0.460470116001 OK ( 0.05 sec) slater_0.inp -2.847630187388 OK ( 0.04 sec) slater_1.inp -526.292493965898 OK ( 0.05 sec) slater_2.inp -24.243036046114 OK ( 0.39 sec) slater_3.inp -2.838751324071 OK ( 0.04 sec) slater_4.inp 8.063992740899 OK ( 0.07 sec) slater_5.inp 109583.1142107928 OK ( 0.09 sec) slater_6.inp 3762956.0619964967 OK ( 0.23 sec) slater_7.inp -2.8616551247 OK ( 1.40 sec) slater_8.inp -0.1875976021 OK ( 0.09 sec) slater_9.inp -525.7615443522 OK ( 0.40 sec) slater_10.inp -2.841058209720 OK ( 0.03 sec) Hg.inp -19601.624766751076 OK ( 4.34 sec) C.inp -37.799871796427 OK ( 0.30 sec) C_ADMM.inp -37.758721798836 OK ( 0.30 sec) C_tpss.inp -37.801438870459 OK ( 0.41 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/ATOM/regtest-2 (151 of 273) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-gapw-3 (169 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198522 OK ( 5.86 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522787 OK ( 5.47 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105880 OK ( 6.00 sec) CH4-BP-CAUCHY.inp -8.07859057522787 OK ( 5.16 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105880 OK ( 5.96 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554868 OK ( 6.53 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003715291 OK ( 6.57 sec) admm_dbcsr_thread_dist.inp -217.92580754868334 OK ( 14.54 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-admm-3 (154 of 273) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-sym-5 (170 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.21 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-excl-G (150 of 273) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-ri-laplace-mp2 (171 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731283775 OK ( 11.37 sec) H2_tz2p_lri_diag.inp -1.05776908391375 OK ( 3.71 sec) H2_tz2p_lri_ot.inp -1.10263848158057 OK ( 3.61 sec) O2_opt_lribas.inp 0.0001055025 OK ( 4.33 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 4.26 sec) O2_debug_ints.inp - OK ( 4.51 sec) H2O_lri_stress.inp -17.14960221356293 OK ( 4.27 sec) H2O_lri_inv_autoselect.inp -17.14529622380534 OK ( 2.01 sec) H2O_lri_shg.inp -10.25090613732649 OK ( 3.55 sec) H2O_lri_molopt.inp -17.16068950024507 OK ( 14.20 sec) H2O_lri_ppl.inp 0.00096169 OK ( 11.24 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-lrigpw (152 of 273) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-pexsi (172 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/LIBTEST/libvori test_01.inp - OK ( 16.67 sec) test_02.inp - OK ( 25.91 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/LIBTEST/libvori (162 of 273) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-sym-1 (173 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/LIBTEST/libbqb test_01.inp - OK ( 42.85 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/LIBTEST/libbqb (163 of 273) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-rpa-cubic-scaling (174 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664185 OK ( 3.18 sec) c8_broy.inp -43.77621008751565 OK ( 2.72 sec) c8_broy_gop.inp -44.22132785401073 OK ( 5.41 sec) c8_broy_gapw.inp -41.31719460954768 OK ( 5.83 sec) c8_broy_gapw_gop.inp -41.82739236900991 OK ( 12.78 sec) Ne_nlcc_md.inp -70.15254024270763 OK ( 7.21 sec) c8_broy_elpa.inp -43.77621008751565 OK ( 2.74 sec) Ne_GAPW_nlcc_md.inp -70.17028025545500 OK ( 6.91 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-gpw-6-4 (160 of 273) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-cdft-4-3 (175 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38599892390710 OK ( 13.02 sec) 2H2O_dpa_2.inp -34.38595021280693 OK ( 13.00 sec) 2H2O_dpa_3.inp -34.38555803766184 OK ( 13.67 sec) 2H2O_dpa_4.inp -34.32111656336127 OK ( 12.65 sec) 2H2O_dpa_5.inp -34.38555802504678 OK ( 19.57 sec) 2H2O_dpa_6.inp -34.32111642462525 OK ( 19.20 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-lrigpw-2 (153 of 273) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-1-2 (176 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679381E+00 OK ( 15.60 sec) ch3.inp 2.83902802187E+01 OK ( 9.15 sec) ch4-admm.inp -7.10695196358E+00 OK ( 12.80 sec) h2o.inp 1.26297506350E+01 OK ( 5.86 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-hfx-stress (165 of 273) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-1-3 (177 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.09 sec) c_27_CdSb.inp - OK ( 0.10 sec) c_27_Cementite.inp - OK ( 0.10 sec) c_27_CNCl.inp - OK ( 0.06 sec) c_27_Co2Si.inp - OK ( 0.14 sec) c_27_CrB.inp - OK ( 0.08 sec) c_27_Cu3Sb.inp - OK ( 0.10 sec) c_27_CuSbS2.inp - OK ( 0.11 sec) c_27_CuTe.inp - OK ( 0.06 sec) c_27_Fe2C.inp - OK ( 0.10 sec) c_27_FeB.inp - OK ( 0.12 sec) c_27_FeS2.inp - OK ( 0.07 sec) c_27_Ga3Pt5.inp - OK ( 0.07 sec) c_27_GeS.inp - OK ( 0.07 sec) c_27_gPu.inp - OK ( 0.07 sec) c_27_HgCl2.inp - OK ( 0.09 sec) c_27_I2.inp - OK ( 0.04 sec) c_27_KCNS.inp - OK ( 0.09 sec) c_27_MgB2C2.inp - OK ( 0.19 sec) c_27_MgB4.inp - OK ( 0.10 sec) c_27_MnP.inp - OK ( 0.09 sec) c_27_MoPt2.inp - OK ( 0.06 sec) c_27_PbCl2.inp - OK ( 0.10 sec) c_27_PtSn4.inp - OK ( 0.11 sec) c_27_ReSi2.inp - OK ( 0.06 sec) c_27_Sb2O3.inp - OK ( 0.13 sec) c_27_Sb2S3.inp - OK ( 0.09 sec) c_27_sGa.inp - OK ( 0.08 sec) c_27_SnS.inp - OK ( 0.08 sec) c_27_SSi2.inp - OK ( 0.08 sec) c_27_TiO2.inp - OK ( 0.14 sec) c_27_TiS2.inp - OK ( 0.11 sec) c_27_TlF.inp - OK ( 0.09 sec) c_28_aHg.inp - OK ( 0.07 sec) c_28_arsenic.inp - OK ( 0.07 sec) c_28_bPo.inp - OK ( 0.05 sec) c_28_CO.inp - OK ( 0.06 sec) c_28_corundum.inp - OK ( 0.12 sec) c_28_CoU.inp - OK ( 0.07 sec) c_28_CuPt.inp - OK ( 0.08 sec) c_28_Ga4Ni.inp - OK ( 0.11 sec) c_28_NH3.inp - OK ( 0.11 sec) c_28_NiSSb.inp - OK ( 0.10 sec) c_29_Al12W.inp - OK ( 0.09 sec) c_29_aN2.inp - OK ( 0.08 sec) c_29_BC8.inp - OK ( 0.10 sec) c_29_bixbyite.inp - OK ( 0.20 sec) c_29_SC16.inp - OK ( 0.10 sec) c_29_skutterudite.inp - OK ( 0.12 sec) c_2_aPu.inp - OK ( 0.10 sec) c_2_Cf.inp - OK ( 0.06 sec) c_2_P2I4.inp - OK ( 0.07 sec) c_31_aMn.inp - OK ( 0.21 sec) c_31_AsCu3S4.inp - OK ( 0.07 sec) c_31_C3Pu2.inp - OK ( 0.14 sec) c_31_cl16.inp - OK ( 0.09 sec) c_31_Cu5Zn8.inp - OK ( 0.13 sec) c_31_Fe4C.inp - OK ( 0.06 sec) c_31_MgAgAs.inp - OK ( 0.11 sec) c_31_MgSnCu4.inp - OK ( 0.10 sec) c_31_SiF4.inp - OK ( 0.06 sec) c_31_sulvanite.inp - OK ( 0.08 sec) c_31_zincblende.inp - OK ( 0.11 sec) c_32_Ag2O.inp - OK ( 0.12 sec) c_32_aPo.inp - OK ( 0.07 sec) c_32_aReO3.inp - OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-sym-3 (159 of 273) done in 89.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-rtp-2 (178 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920483167 OK ( 9.73 sec) RI_laplace_MP2_CH3.inp -7.261764758835334 OK ( 11.93 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732493826 OK ( 11.50 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-ri-laplace-mp2 (171 of 273) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-gpw-6-3 (179 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.28 sec) wat_freq_norot.inp 1736.710173 OK ( 0.28 sec) wat_freq_freeze.inp -37.593284 OK ( 0.20 sec) wat_mode_sel.inp - OK ( 0.22 sec) wat_mode_sel_range.inp - OK ( 0.22 sec) wat_md_vib_init.inp 167.335749 OK ( 0.14 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.70 sec) N3dye_geoopt.inp 0.5616272352 OK ( 27.57 sec) N3dye_vib_bfgs.inp 1503.832794 OK ( 4.29 sec) N3dye_vib_bfgs2.inp 1721.151819 OK ( 1.74 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.74 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.56 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.41 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 1.59 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.46 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-5-vib (164 of 273) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-15 (180 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246287963 OK ( 8.28 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246287963 OK ( 8.44 sec) CH3-BP-NONE.inp -7.36784986947960 OK ( 8.35 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794172736 OK ( 9.95 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636702627 OK ( 8.01 sec) CH3-BP-NO_CORR_GAPW.inp -38.83705343347900 OK ( 13.98 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 7.29 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-admm-1 (166 of 273) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-hybrid-2 (181 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/LIBTEST test_01.inp - OK ( 8.06 sec) test_02.inp - OK ( 1.61 sec) test_pw.inp - OK ( 0.29 sec) test_pw_02.inp - OK ( 0.09 sec) test_pw_03.inp - OK ( 0.05 sec) test_pw_04.inp - OK ( 2.40 sec) test_pw_05.inp - OK ( 0.03 sec) test_cp_fm_gemm_01.inp - OK ( 2.00 sec) test_cp_fm_gemm_02.inp - OK ( 1.57 sec) eig.inp - OK ( 0.07 sec) dbcsr_mm_blas.inp - OK ( 0.09 sec) dbcsr_multistack.inp - OK ( 0.23 sec) dbcsr_types.inp - OK ( 0.26 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.36 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.33 sec) dbcsr_blocks_03.inp 21561533688.640671 OK ( 0.28 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.34 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.28 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.25 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.26 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.25 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.24 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.28 sec) dbcsr_io_1.inp - OK ( 0.11 sec) dbcsr_order_N.inp 1910924.8949438382 OK ( 5.07 sec) test_eri_mme_accuracy.inp - OK ( 2.46 sec) test_eri_mme_accuracy_longrange.inp - OK ( 2.65 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 2.42 sec) test_eri_mme_performance.inp - OK ( 3.74 sec) test_minimax.inp - OK ( 0.93 sec) test_shg_integrals_01.inp - OK ( 4.38 sec) test_shg_integrals_02.inp - OK ( 1.70 sec) grid_ref_backend_ortho.inp -21.04944231395036 OK ( 1.00 sec) grid_validate_ortho.inp -21.04944231395036 OK ( 1.21 sec) grid_ref_backend_nonortho.inp -18.04976254477596 OK ( 0.54 sec) grid_validate_nonortho.inp -18.04976254477596 OK ( 0.67 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/LIBTEST (161 of 273) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-dm-ls-scf-2 (182 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615106 OK ( 2.65 sec) HeH-cdft-newton-fd1.inp -2.432124886134663 OK ( 9.78 sec) HeH-cdft-md-newton-1-1.inp -2.438122049275453 OK ( 5.67 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661488016 OK ( 6.09 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661488016 OK ( 6.08 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966302356 OK ( 7.72 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-cdft-4-3 (175 of 273) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-cdft-4-2 (183 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-gapw-3 CO.inp -113.27555193628829 OK ( 7.08 sec) CO_xastpxhh.inp -103.60211898341142 OK ( 20.50 sec) CO_xastpval.inp -113.27555193676069 OK ( 1.29 sec) CO_xastpxhh_loclist.inp -89.94440214382620 OK ( 4.64 sec) CO_xes_core1homo0.inp -112.77416154443631 OK ( 9.49 sec) CO_xes_core0.5.inp -103.51266887220265 OK ( 19.17 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-gapw-3 (169 of 273) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/DFTB/regtest-nonscc (184 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp 17.19 OK ( 7.67 sec) evGW_H2O_PBE_default_values.inp 17.47 OK ( 7.63 sec) G0W0_H2O_PBE_GAPW.inp 16.70 OK ( 8.76 sec) G0W0_H2O_PBE0.inp 16.72 OK ( 8.50 sec) G0W0_H2O_PBE0_30_pts.inp 15.61 OK ( 15.42 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp -17.108489005357832 OK ( 8.52 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp -13.191093644219254 OK ( 7.81 sec) G0W0_H2O_PBE_periodic.inp 16.47 OK ( 20.99 sec) G0W0_OH_PBE.inp 11.80 OK ( 13.99 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 5.05 sec) G0W0_OH_PBE_svd.inp 11.80 OK ( 13.80 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-gw-cubic (156 of 273) done in 134.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-2 (185 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2137084531 OK ( 6.85 sec) si8_lsd_broy_wc_list.inp 992.1693045379 OK ( 6.89 sec) si8_lsd_broy_wc_list_rst.inp 991.9475823441 OK ( 6.82 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 6.78 sec) c8_kerker.inp -44.11857062837736 OK ( 1.51 sec) c8_pmix.inp -43.56688833744249 OK ( 1.53 sec) c8_pmix_gapw.inp -41.11266625407772 OK ( 3.06 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-gpw-6-3 (179 of 273) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/SE/regtest-4 (186 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.08 sec) c_17_rutile.inp - OK ( 0.12 sec) c_17_sCrFe.inp - OK ( 0.27 sec) c_17_SeTl.inp - OK ( 0.12 sec) c_17_Si2U3.inp - OK ( 0.09 sec) c_17_SiU3.inp - OK ( 0.11 sec) c_17_TCC.inp - OK ( 0.09 sec) c_17_ThH2.inp - OK ( 0.07 sec) c_17_V4Zn5.inp - OK ( 0.12 sec) c_17_zircon.inp - OK ( 0.12 sec) c_1_AsKSe2.inp - OK ( 0.09 sec) c_1_FeS2.inp - OK ( 0.09 sec) c_21_bainite.inp - OK ( 0.08 sec) c_21_bquartz.inp - OK ( 0.11 sec) c_21_CrSi2.inp - OK ( 0.09 sec) c_21_Mg2Ni.inp - OK ( 0.09 sec) c_22_Al5C3N.inp - OK ( 0.13 sec) c_22_bgraphite.inp - OK ( 0.09 sec) c_22_BN.inp - OK ( 0.06 sec) c_22_moissanite4.inp - OK ( 0.08 sec) c_22_moissanite6.inp - OK ( 0.12 sec) c_22_wurzite.inp - OK ( 0.09 sec) c_23_calcite.inp - OK ( 0.10 sec) c_23_Fe2P.inp - OK ( 0.09 sec) c_23_KAgCN2.inp - OK ( 0.14 sec) c_24_aLa.inp - OK ( 0.05 sec) c_24_AlB4Mg.inp - OK ( 0.08 sec) c_24_AlCCr2.inp - OK ( 0.09 sec) c_24_AlN3Ti4.inp - OK ( 0.16 sec) c_24_AsTi.inp - OK ( 0.08 sec) c_24_BNk.inp - OK ( 0.07 sec) c_24_CaCu5.inp - OK ( 0.08 sec) c_24_CaIn2.inp - OK ( 0.09 sec) c_24_CMo.inp - OK ( 0.14 sec) c_24_CoSn.inp - OK ( 0.10 sec) c_24_Ctb.inp - OK ( 0.09 sec) c_24_Cu2Te.inp - OK ( 0.08 sec) c_24_CuS.inp - OK ( 0.10 sec) c_24_graphite.inp - OK ( 0.07 sec) c_24_hcpA3.inp - OK ( 0.07 sec) c_24_idealo.inp - OK ( 0.06 sec) c_24_InNi2.inp - OK ( 0.09 sec) c_24_lavesC14.inp - OK ( 0.13 sec) c_24_lavesC36.inp - OK ( 0.15 sec) c_24_Li3N.inp - OK ( 0.06 sec) c_24_LiBC.inp - OK ( 0.10 sec) c_24_londsalite.inp - OK ( 0.11 sec) c_24_MoS2.inp - OK ( 0.09 sec) c_24_Na3As.inp - OK ( 0.11 sec) c_24_Ni3Sn.inp - OK ( 0.07 sec) c_24_NiAs.inp - OK ( 0.08 sec) c_24_sHex.inp - OK ( 0.07 sec) c_24_tridymite.inp - OK ( 0.11 sec) c_24_W2B5.inp - OK ( 0.12 sec) c_25_AgAuSe.inp - OK ( 0.08 sec) c_25_AlPS4.inp - OK ( 0.09 sec) c_25_BaS3.inp - OK ( 0.08 sec) c_27_aIrV.inp - OK ( 0.10 sec) c_27_aNp.inp - OK ( 0.11 sec) c_27_aS.inp - OK ( 0.14 sec) c_27_aU.inp - OK ( 0.06 sec) c_27_bP.inp - OK ( 0.06 sec) c_27_C3Cr7.inp - OK ( 0.27 sec) c_27_CaCl2.inp - OK ( 0.06 sec) c_27_CaTiO3.inp - OK ( 0.11 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-sym-2 (168 of 273) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-nmr-5 (187 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-pexsi test_pexsi_md.inp -17.161733577340968 OK ( 11.15 sec) test_pexsi.inp -103.006481136741172 OK ( 7.60 sec) test_entropic_pexsi.inp -31.161826985059921 OK ( 19.51 sec) rho_mixing_pexsi.inp -43.839713739186166 OK ( 33.82 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-pexsi (172 of 273) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QMMM/QS/regtest-shell-pol (188 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.09 sec) c_8_Fe2P.inp - OK ( 0.10 sec) c_8_gSe.inp - OK ( 0.06 sec) c_8_Ni3S2.inp - OK ( 0.06 sec) c_9_LiNbO3.inp - OK ( 0.12 sec) c_9_moissanite.inp - OK ( 0.07 sec) c_9_NiS.inp - OK ( 0.06 sec) c_s24_CrCl3.inp - OK ( 0.14 sec) G_C1.inp - OK ( 0.04 sec) G_C2h.inp - OK ( 0.03 sec) G_C2.inp - OK ( 0.04 sec) G_C2v.inp - OK ( 0.06 sec) G_C3h.inp - OK ( 0.06 sec) G_C3.inp - OK ( 0.06 sec) G_C3v.inp - OK ( 0.06 sec) G_C4h.inp - OK ( 0.04 sec) G_C4.inp - OK ( 0.04 sec) G_C4v.inp - OK ( 0.04 sec) G_C5h.inp - OK ( 0.04 sec) G_C5.inp - OK ( 0.04 sec) G_C5v.inp - OK ( 0.05 sec) G_C6h.inp - OK ( 0.06 sec) G_C6.inp - OK ( 0.03 sec) G_C6v.inp - OK ( 0.04 sec) G_C7h.inp - OK ( 0.04 sec) G_C7.inp - OK ( 0.03 sec) G_C7v.inp - OK ( 0.05 sec) G_C8h.inp - OK ( 0.04 sec) G_C8.inp - OK ( 0.07 sec) G_C8v.inp - OK ( 0.04 sec) G_Ci.inp - OK ( 0.04 sec) G_Cinfv.inp - OK ( 0.08 sec) G_Cs.inp - OK ( 0.06 sec) G_D2d.inp - OK ( 0.04 sec) G_D2h.inp - OK ( 0.07 sec) G_D2.inp - OK ( 0.04 sec) G_D3d.inp - OK ( 0.05 sec) G_D3h.inp - OK ( 0.06 sec) G_D3.inp - OK ( 0.07 sec) G_D4d.inp - OK ( 0.07 sec) G_D4h.inp - OK ( 0.07 sec) G_D4.inp - OK ( 0.06 sec) G_D5d.inp - OK ( 0.04 sec) G_D5h.inp - OK ( 0.05 sec) G_D5.inp - OK ( 0.07 sec) G_D6d.inp - OK ( 0.06 sec) G_D6h.inp - OK ( 0.04 sec) G_D6.inp - OK ( 0.03 sec) G_D7d.inp - OK ( 0.04 sec) G_D7h.inp - OK ( 0.05 sec) G_D7.inp - OK ( 0.06 sec) G_D8d.inp - OK ( 0.05 sec) G_D8h.inp - OK ( 0.06 sec) G_D8.inp - OK ( 0.05 sec) G_Dinfh.inp - OK ( 0.06 sec) G_Ih.inp - OK ( 0.05 sec) G_I.inp - OK ( 0.13 sec) G_Kh.inp - OK ( 0.07 sec) G_Oh.inp - OK ( 0.04 sec) G_O.inp - OK ( 0.06 sec) G_S4.inp - OK ( 0.06 sec) G_S6.inp - OK ( 0.08 sec) G_S8.inp - OK ( 0.04 sec) G_Td.inp - OK ( 0.04 sec) G_Th.inp - OK ( 0.06 sec) G_T.inp - OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-sym-5 (170 of 273) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-stress (189 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.29 sec) c_32_B6Cu.inp - OK ( 0.10 sec) c_32_BaHg11.inp - OK ( 0.17 sec) c_32_bcc.inp - OK ( 0.11 sec) c_32_bcristobalite.inp - OK ( 0.20 sec) c_32_Ca33Ge.inp - OK ( 0.21 sec) c_32_Ca7Ge.inp - OK ( 0.31 sec) c_32_causterite.inp - OK ( 0.22 sec) c_32_cferrite.inp - OK ( 0.75 sec) c_32_Cr23C6.inp - OK ( 0.56 sec) c_32_Cr3Si.inp - OK ( 0.10 sec) c_32_CsCl.inp - OK ( 0.08 sec) c_32_Cu2Mg.inp - OK ( 0.24 sec) c_32_Cu3Au.inp - OK ( 0.09 sec) c_32_diamond.inp - OK ( 0.19 sec) c_32_F3W3C.inp - OK ( 0.39 sec) c_32_fcc.inp - OK ( 0.18 sec) c_32_ferrite.inp - OK ( 0.17 sec) c_32_fluorite.inp - OK ( 0.30 sec) c_32_Ga4Ni3.inp - OK ( 0.31 sec) c_32_hausterite.inp - OK ( 0.24 sec) c_32_Heusler.inp - OK ( 0.37 sec) c_32_hferrite16.inp - OK ( 0.15 sec) c_32_hferrite54.inp - OK ( 0.26 sec) c_32_La2O3.inp - OK ( 0.14 sec) c_32_NaCl.inp - OK ( 0.27 sec) c_32_NbO.inp - OK ( 0.10 sec) c_32_NiTi2.inp - OK ( 0.30 sec) c_32_Pt3O4.inp - OK ( 0.11 sec) c_32_Sb2Tl7.inp - OK ( 0.19 sec) c_32_Si34.inp - OK ( 0.34 sec) c_32_Si46.inp - OK ( 0.27 sec) c_32_spinel.inp - OK ( 0.30 sec) c_32_UB12.inp - OK ( 0.23 sec) c_3_Te.inp - OK ( 0.07 sec) c_4_PbZrO3.inp - OK ( 0.07 sec) c_5_AgAuTe4.inp - OK ( 0.06 sec) c_5_AlCl3.inp - OK ( 0.07 sec) c_5_AsCu3S4.inp - OK ( 0.10 sec) c_5_aSe.inp - OK ( 0.18 sec) c_5_AsGa.inp - OK ( 0.07 sec) c_5_AsK3S4.inp - OK ( 0.14 sec) c_5_Au5Mn2.inp - OK ( 0.09 sec) c_5_AuTe2.inp - OK ( 0.10 sec) c_5_B2Pd5.inp - OK ( 0.11 sec) c_5_bSe.inp - OK ( 0.09 sec) c_5_CdTe.inp - OK ( 0.04 sec) c_5_CeNiC2.inp - OK ( 0.06 sec) c_5_CuO.inp - OK ( 0.08 sec) c_5_FeCaSi2O6.inp - OK ( 0.10 sec) c_5_GeS2.inp - OK ( 0.08 sec) c_5_HgBr2.inp - OK ( 0.05 sec) c_5_KClO3.inp - OK ( 0.06 sec) c_5_NiTi.inp - OK ( 0.06 sec) c_5_O2.inp - OK ( 0.06 sec) c_5_P84.inp - OK ( 0.55 sec) c_5_PdSn2.inp - OK ( 0.07 sec) c_5_Pu.inp - OK ( 0.09 sec) c_5_ZrO2.inp - OK ( 0.09 sec) c_7_AgZn.inp - OK ( 0.07 sec) c_7_BiI3.inp - OK ( 0.10 sec) c_7_cubane.inp - OK ( 0.13 sec) c_7_FeTiO3.inp - OK ( 0.11 sec) c_7_PdAl.inp - OK ( 0.19 sec) c_8_AlF3.inp - OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-sym-4 (167 of 273) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-hirshfeld (190 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 1.37 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 1.34 sec) water_3_dist.inp -0.146090953012E-03 OK ( 1.36 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.37 sec) water_hbonds_dist.inp 0.757996144597E-04 OK ( 1.36 sec) ethene.inp 0.300193181240E-02 OK ( 0.52 sec) butane.inp 0.465913117368E-01 OK ( 1.96 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.94 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.61 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 1.10 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.66 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.51 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.50 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.50 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.48 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.25 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.55 sec) h2po4.inp -0.793833783008E+01 OK ( 0.73 sec) multi_psf.inp -0.379512460146E+01 OK ( 2.62 sec) multi_frag.inp -0.417322869047E+01 OK ( 6.72 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 3.12 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.33 sec) water_intern.inp 0.326709021725E-02 OK ( 0.17 sec) argon_msst.inp 0.400621469679E+03 OK ( 0.25 sec) argon_msst_damped.inp 0.393987889377E+03 OK ( 0.28 sec) h2.inp 0.0031286159 OK ( 0.04 sec) h2_parse.inp 0.0031286159 OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-1-2 (176 of 273) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QMMM/QS/regtest-image (191 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.11 sec) c_10_Al3Ni2.inp - OK ( 0.08 sec) c_10_aSm.inp - OK ( 0.06 sec) c_10_BaPtSb.inp - OK ( 0.10 sec) c_10_bB.inp - OK ( 0.73 sec) c_10_Bi2Te3.inp - OK ( 0.08 sec) c_10_bO2.inp - OK ( 0.06 sec) c_10_CaC6.inp - OK ( 0.10 sec) c_10_caswellsiverite.inp - OK ( 0.12 sec) c_10_Fe7W6.inp - OK ( 0.15 sec) c_10_H3Ho.inp - OK ( 0.13 sec) c_10_hgraphite.inp - OK ( 0.09 sec) c_10_LiNbO3.inp - OK ( 0.08 sec) c_10_Mo2B5.inp - OK ( 0.08 sec) c_10_omega.inp - OK ( 0.05 sec) c_10_WC.inp - OK ( 0.05 sec) c_12_Al2CdS4.inp - OK ( 0.07 sec) c_12_BPO4.inp - OK ( 0.10 sec) c_13_MoNi4.inp - OK ( 0.07 sec) c_13_PdS.inp - OK ( 0.10 sec) c_13_Te4Ti5.inp - OK ( 0.10 sec) c_14_cristaobalite.inp - OK ( 0.09 sec) c_14_keatite.inp - OK ( 0.17 sec) c_14_ST12.inp - OK ( 0.08 sec) c_15_BaS3.inp - OK ( 0.06 sec) c_15_chalcopyrite.inp - OK ( 0.06 sec) c_15_PZT.inp - OK ( 0.07 sec) c_15_stannite.inp - OK ( 0.07 sec) c_17_Al2Cu.inp - OK ( 0.10 sec) c_17_Al3Ti.inp - OK ( 0.09 sec) c_17_Al3Zr.inp - OK ( 0.10 sec) c_17_Al4Ba.inp - OK ( 0.10 sec) c_17_anatase.inp - OK ( 0.08 sec) c_17_aPa.inp - OK ( 0.08 sec) c_17_AsCuSiZr.inp - OK ( 0.12 sec) c_17_AuCu.inp - OK ( 0.06 sec) c_17_B50.inp - OK ( 0.32 sec) c_17_bBeO.inp - OK ( 0.11 sec) c_17_BCT5Si.inp - OK ( 0.08 sec) c_17_bNp.inp - OK ( 0.08 sec) c_17_bSn.inp - OK ( 0.08 sec) c_17_bU.inp - OK ( 0.11 sec) c_17_Cu2Sb.inp - OK ( 0.08 sec) c_17_CuTi3.inp - OK ( 0.07 sec) c_17_Ga2Hf.inp - OK ( 0.10 sec) c_17_gCuTi.inp - OK ( 0.08 sec) c_17_HoCoGa5.inp - OK ( 0.06 sec) c_17_In2S3.inp - OK ( 0.17 sec) c_17_In.inp - OK ( 0.07 sec) c_17_Ir3Si.inp - OK ( 0.10 sec) c_17_Mn12Th.inp - OK ( 0.12 sec) c_17_Mn3O4.inp - OK ( 0.14 sec) c_17_MoB.inp - OK ( 0.09 sec) c_17_MoSi2.inp - OK ( 0.08 sec) c_17_N2.inp - OK ( 0.08 sec) c_17_NbNi8.inp - OK ( 0.11 sec) c_17_NbP.inp - OK ( 0.09 sec) c_17_PbO.inp - OK ( 0.10 sec) c_17_PPr4.inp - OK ( 0.31 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-sym-1 (173 of 273) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/NEB/regtest-4 (192 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.64 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.85 sec) H+.inp 0.016349647995117 OK ( 0.55 sec) ef.inp 0.000237442973528 OK ( 0.05 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.36 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.15 sec) multipole_charge.inp -15.287642442896628 OK ( 0.10 sec) multipole_charge_check.inp -15.287641646632403 OK ( 0.08 sec) multipole_charge2.inp 6.596674009793626 OK ( 0.04 sec) multipole_charge3.inp 2.733060249900690 OK ( 0.04 sec) multipole_charge_dipole.inp -0.075070707584016 OK ( 0.03 sec) multipole_charge_quadrupole.inp -0.075069611498002 OK ( 0.03 sec) multipole_dipole.inp -0.010818588952921 OK ( 0.04 sec) multipole_dipole_quadrupole.inp -0.002019442612467 OK ( 0.03 sec) multipole_quadrupole.inp -0.001005395772078 OK ( 0.04 sec) multipole_zero.inp 0.113890035603410 OK ( 0.06 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 2.83 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 2.57 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855519 OK ( 1.79 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717433 OK ( 4.57 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400947 OK ( 2.12 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 1.87 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783028 OK ( 4.49 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514104731 OK ( 7.47 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.41 sec) multipole_charge.dbg_f_real.inp -0.445548301020569 OK ( 1.21 sec) multipole_charge.dbg_f_rec.inp -0.448621623307337 OK ( 0.40 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-1-3 (177 of 273) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-meta (193 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581183 OK ( 3.46 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728250 OK ( 5.14 sec) CH3-hybrid-handh-lsd.inp -39.50416074421321 OK ( 4.88 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535513 OK ( 4.99 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303163 OK ( 4.95 sec) NE-hybrid-HSE03-lda.inp -128.91384797313995 OK ( 4.77 sec) NE-hybrid-HSE06-lda.inp -128.80112152310474 OK ( 4.37 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-hybrid-2 (181 of 273) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-mp2-2 (194 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 2.16 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 3.16 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 2.26 sec) H2-rtp_CN.inp -0.90223968344468 OK ( 2.03 sec) H2-rtp_ETRS_PADE.inp -0.90223968349592 OK ( 2.04 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 2.40 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 1.17 sec) H2-rtp_restart.inp -0.90223968349592 OK ( 2.02 sec) H2-rtp_restart-1.inp -0.90223968361438 OK ( 0.83 sec) H2-rtp-efield.inp -0.82968796540246 OK ( 3.05 sec) H2-emd-efield.inp -0.894866854824E+00 OK ( 4.24 sec) H2-emd-efield-ramp.inp -0.886674608727E+00 OK ( 4.13 sec) H2-emd-efield-custom.inp -0.902238072012E+00 OK ( 3.98 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349551 OK ( 1.90 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701469306 OK ( 7.05 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-rtp-2 (178 of 273) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-ot-refine-2 (195 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615106 OK ( 2.79 sec) HeH-cdft-newton-fd1backward.inp -2.80098998809644 OK ( 2.69 sec) HeH-cdft-newton-fd2.inp -2.71319717167418 OK ( 3.37 sec) HeH-cdft-newton-fd1central.inp -2.76357594415777 OK ( 3.31 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852434402541 OK ( 9.11 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516549 OK ( 1.94 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211831957311 OK ( 11.48 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-cdft-4-2 (183 of 273) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-gpw-2-1 (196 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977748 OK ( 0.82 sec) ace_ala_nme_pm6_01.inp -67.527159993652731 OK ( 2.72 sec) ace_ala_nme_pm6_02.inp -67.527159993652958 OK ( 2.71 sec) ace_ala_nme_pm6_03.inp -67.527159993652958 OK ( 2.75 sec) ace_ala_nme_pm6_04.inp -67.527160019357098 OK ( 1.86 sec) ace_ala_nme_pm6_05.inp -67.527160019357098 OK ( 2.03 sec) ace_ala_nme_pm6_06.inp -67.527160019357098 OK ( 2.02 sec) ace_ala_nme_pm6_07.inp -67.527159822622934 OK ( 2.62 sec) ace_ala_nme_pm6_08.inp -67.527159402693314 OK ( 2.94 sec) ace_ala_nme_pm6_09.inp -67.527159402693314 OK ( 2.90 sec) ace_ala_nme_pm6_10.inp -67.527164714465016 OK ( 2.05 sec) ace_ala_nme_pm6_11.inp -67.527159837484305 OK ( 2.04 sec) ace_ala_nme_pm6_12.inp -67.527159837484305 OK ( 2.09 sec) H2O-32-dftb-trs4.inp -32.574186126112373 OK ( 0.55 sec) H2O-32-dftb-ls-5.inp -65.156508922081997 OK ( 0.77 sec) H2O-32-dftb-ls-6.inp -65.156509160977748 OK ( 0.80 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-dm-ls-scf-2 (182 of 273) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-dft-vdw-corr-1 (197 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429531773 OK ( 16.97 sec) input_shell.inp -178.836492433045095 OK ( 17.42 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QMMM/QS/regtest-shell-pol (188 of 273) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QMMM/DFTB/regtest (198 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260921 OK ( 3.12 sec) 2gly_IT-NEB-CV.inp -1.78745287537804 OK ( 6.17 sec) 2gly_IT-NEB-CV-res.inp -1.79824935493042 OK ( 2.28 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379294882041 OK ( 7.24 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84464286960116 OK ( 6.49 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/NEB/regtest-4 (192 of 273) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QMMM/xTB/regtest (199 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.15 sec) ch2o-2.inp -5.82159061359820 OK ( 0.30 sec) ch2o-3.inp -5.81373413468792 OK ( 0.27 sec) ch2o-r.inp -5.81373413468792 OK ( 0.30 sec) h2-1.inp -0.70875565358819 OK ( 0.12 sec) h2-2.inp -0.70875565358819 OK ( 0.08 sec) h2-3.inp -0.70875565358819 OK ( 0.08 sec) h2-4.inp -0.71042952969307 OK ( 0.27 sec) h2o-32_1.inp -131.08636939008781 OK ( 1.26 sec) h2o-32_2.inp -131.07999691054349 OK ( 1.16 sec) h2o-32_3.inp -131.07520911566402 OK ( 0.94 sec) h2o-32_4.inp -131.07520911521178 OK ( 5.42 sec) MoS.inp -2.99616182900092 OK ( 0.46 sec) n2.inp -4.86560729572791 OK ( 1.78 sec) s2.inp -4.83731808711857 OK ( 0.46 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.18 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.45 sec) h2o-32_atprop.inp -131.08636939008781 OK ( 1.37 sec) co2_1.inp -8.55586246566686 OK ( 0.15 sec) co2_2.inp -8.55586246566686 OK ( 0.14 sec) co2_3.inp -8.55586246566686 OK ( 0.14 sec) si_kp1.inp -10.06358203475393 OK ( 2.14 sec) si_kp2.inp - OK ( 11.94 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/DFTB/regtest-nonscc (184 of 273) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-gpw-9 (200 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.72 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.76 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.75 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.68 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.71 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.65 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.74 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.72 sec) fixed_points.inp 17.200199874623529 OK ( 0.04 sec) mtd_test0.inp -0.752844452884E-02 OK ( 13.20 sec) mtd_test0_hill.inp -0.827793953458E-02 OK ( 13.21 sec) mtd_test0_cuthill.inp -0.876148634947E-02 OK ( 13.64 sec) mtd_test0_hillslow.inp -0.975271933340E-02 OK ( 13.92 sec) mtd_test0_cuthillslow.inp -0.980794744892E-02 OK ( 13.59 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-15 (180 of 273) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QMMM/QS/regtest-gapw (201 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641519600 OK ( 0.60 sec) htest_2.inp -17.14603641519600 OK ( 0.60 sec) htest_3.inp -17.14603641519600 OK ( 0.68 sec) htest_4.inp -17.14603641519600 OK ( 0.68 sec) htest_5.inp -17.14603641519600 OK ( 0.69 sec) htest_6.inp -17.14603641519600 OK ( 0.84 sec) htest_7.inp -17.13771713041174 OK ( 0.85 sec) htest_8.inp -17.13771713041174 OK ( 0.86 sec) htest_9.inp -17.13771713041174 OK ( 1.01 sec) hlsd_1.inp -16.81101156813313 OK ( 1.09 sec) hlsd_2.inp -16.81101156813313 OK ( 1.39 sec) hlsd_3.inp -16.81101156813313 OK ( 1.20 sec) hlsd_4.inp -16.81101156813313 OK ( 1.22 sec) hlsd_5.inp -16.81101156813313 OK ( 1.32 sec) hlsd_6.inp -16.80070757658130 OK ( 1.46 sec) hlsd_7.inp -16.80070757658130 OK ( 1.52 sec) hlsd_8.inp -16.80070757658130 OK ( 1.71 sec) hlsd_9.inp -16.80070757658130 OK ( 1.74 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-hirshfeld (190 of 273) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-cdft-4-1 (202 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976304 OK ( 6.93 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976293 OK ( 7.67 sec) Cu-H2-qmmm-image-2.inp -1.15440438005047 OK ( 6.92 sec) Cu-H2-qmmm-image-3.inp -1.11673069976311 OK ( 11.33 sec) Cu-H2-qmmm-image-4.inp -1.11520145054564 OK ( 2.48 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QMMM/QS/regtest-image (191 of 273) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QMMM/QS/regtest-4 (203 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390001E+02 OK ( 26.35 sec) acid_water_meta.inp -79.84585655597024 OK ( 5.80 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-meta (193 of 273) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/TMC/regtest (204 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612494370 OK ( 17.54 sec) H2O-02.inp -17.157097357546622 OK ( 15.16 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-mp2-2 (194 of 273) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-1-1 (205 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.38 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.47 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.43 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.16 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.15 sec) H2O-32_SPME_res_2.inp -0.589934803323E+00 OK ( 0.16 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.18 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.19 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.41 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.18 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.40 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.20 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.19 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.45 sec) water_IPBV.inp -0.774426618559E+01 OK ( 0.93 sec) water_IPBV_flex.inp -0.642809999235E+01 OK ( 0.82 sec) sod.inp 0.119421504330E+02 OK ( 0.44 sec) sod2.inp 0.119421504330E+02 OK ( 0.45 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 1.40 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 1.36 sec) nacl_wat.inp -0.911029622425E+01 OK ( 2.71 sec) H2O-ST_debug.inp 0.000001978113 OK ( 5.10 sec) H2O-32_SPME_fixed_clv.inp -0.802202744326E-04 OK ( 0.54 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.58 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 5.05 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 5.01 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.92 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-2 (185 of 273) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-chi-1 (206 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 4.68 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 4.75 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 3.46 sec) o2-gapw-uks-1.inp 0.754417E+03 OK ( 12.10 sec) o2-gapw-uks-3.inp 0.106827E+04 OK ( 11.97 sec) o2-gapw-uks-4.inp 0.766312E+03 OK ( 8.12 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-nmr-5 (187 of 273) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-14 (207 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.541352 OK ( 6.52 sec) H2-vib_tc.inp -5.75138548 OK ( 6.51 sec) H2O-2.inp -17.14619644944919 OK ( 1.38 sec) H2O-3.inp -17.14553123442888 OK ( 1.54 sec) H2O-4.inp -17.14677584577017 OK ( 1.63 sec) ZrO.inp -62.20561057734425 OK ( 0.95 sec) Ar-12.inp -21.04251999575884 OK ( 1.34 sec) Ar-13.inp -21.12624107439688 OK ( 1.32 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-gpw-2-1 (196 of 273) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-10 (208 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/SE/regtest-4 4ring1.inp -596.99320478807090 OK ( 4.79 sec) 4ring2.inp -596.99253714764507 OK ( 4.77 sec) 5ring1.inp -747.21035426295396 OK ( 4.70 sec) 5ring2.inp -747.21035426295396 OK ( 4.67 sec) 5ring3.inp -747.20965558444755 OK ( 4.47 sec) 6ring1.inp -896.90110401255470 OK ( 4.49 sec) 6ring2.inp -896.90118006226976 OK ( 4.48 sec) 6ring3.inp -896.90058084917575 OK ( 4.40 sec) 6ring4.inp -896.90057395781673 OK ( 4.36 sec) 6ring5.inp -896.90289382793412 OK ( 4.25 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/SE/regtest-4 (186 of 273) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-ot-refine (209 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117669217 OK ( 0.53 sec) h2o_ot_chol_diis_1.inp -17.13847256795216 OK ( 0.57 sec) h2o_ot_lwdn_1.inp -17.09607220197874 OK ( 0.53 sec) h2o_ot_lwdn_diis_1.inp -17.13832134601363 OK ( 0.58 sec) o2_ot_chol_1.inp -31.70785812512632 OK ( 0.66 sec) o2_ot_chol_diis_1.inp -31.82229826058807 OK ( 0.83 sec) o2_ot_lwdn_1.inp -31.70373819277470 OK ( 0.73 sec) o2_ot_lwdn_diis_1.inp -31.81621403029273 OK ( 0.86 sec) h2o_ot_precond_2.inp -15.99989407904095 OK ( 0.28 sec) h2o_ot_precond_3.inp -15.99989407904095 OK ( 0.27 sec) h2o_ot_precond_5.inp -15.99918948167227 OK ( 0.32 sec) h2o_ot_precond_6.inp -15.99918948167227 OK ( 0.29 sec) h2o_ot_precond_7.inp -15.97103079420194 OK ( 0.28 sec) h2o_ot_precond_8.inp -15.97103079420194 OK ( 0.32 sec) h2o_ot_precond_10.inp -16.03148125390915 OK ( 0.26 sec) h2o_ot_precond_11.inp -16.03148125390915 OK ( 0.29 sec) no_ot_precond_2.inp -24.42342773822942 OK ( 0.41 sec) no_ot_precond_3.inp -24.42342773822942 OK ( 0.40 sec) no_ot_precond_5.inp -24.52785846600650 OK ( 0.43 sec) no_ot_precond_6.inp -24.52785846600650 OK ( 0.41 sec) no_ot_precond_7.inp -24.50843741735983 OK ( 0.53 sec) no_ot_precond_8.inp -24.50843741735983 OK ( 0.45 sec) no_ot_precond_10.inp -24.51330398781546 OK ( 0.45 sec) no_ot_precond_11.inp -24.51330398781546 OK ( 0.44 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-ot-refine-2 (195 of 273) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-cdft-1 (210 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052113829 OK ( 4.17 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.44 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.17 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.18 sec) dftd2_t4.inp -0.02785607360072 OK ( 2.71 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.65 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.28 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.97 sec) dftd3src1.inp -0.02610167828267 OK ( 5.20 sec) dftd3src2.inp -0.01190472610032 OK ( 12.94 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-dft-vdw-corr-1 (197 of 273) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QMMM/SE/regtest_2 (211 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.43216316852E-02 OK ( 3.78 sec) LiH-stress-lda-uks.inp -5.41331233599E-02 OK ( 5.51 sec) LiH-stress-pbe-rks.inp 3.10592428840E-01 OK ( 5.67 sec) LiH-stress-pbe-uks.inp 1.15090744258E-01 OK ( 9.91 sec) SiC-stress-pbe-nlcc.inp -1.84632367133E+01 OK ( 4.37 sec) SiC-stress-tpss.inp 1.33145056115E+00 OK ( 25.15 sec) LiH-stress-pbe-uks-vdW.inp -2.66523490021E-01 OK ( 9.95 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-stress (189 of 273) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-mp2-1 (212 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/TMC/regtest TMC_walltime.inp 0.71136711932820296 OK ( 2.05 sec) TMC_1pot_H2ONH4.inp 0.20328768924022134 OK ( 0.19 sec) TMC_prot_reorder.inp 4.7761910846989535 OK ( 1.73 sec) TMC_atom_swap_test.inp 0.84895905876093902 OK ( 0.36 sec) TMC_PT.inp 0.55029051152245467 OK ( 0.23 sec) TMC_NPT.inp 4.4183527090890706 OK ( 0.74 sec) TMC_NPT_2pot.inp 4.7682876287348019 OK ( 1.85 sec) TMC_NPT_2pot_2.inp 4.7658426157334564 OK ( 1.67 sec) TMC_NPT_2pot_PT.inp 4.7855708318741730 OK ( 1.18 sec) TMC_sub_box.inp - OK ( 1.60 sec) TMC_test_restart_0.inp 0.56475525941138960 OK ( 0.15 sec) TMC_test_restart_1.inp 0.55218050338752245 OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/TMC/regtest (204 of 273) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-gapw-2 (213 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.21 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.20 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.19 sec) wdimmc_nonscc.inp -4.10169797261567 OK ( 0.21 sec) epc_1.inp -4.07357205844602 OK ( 0.23 sec) epc_2.inp -4.07355023693330 OK ( 0.22 sec) epc_3.inp -4.10500910796087 OK ( 0.26 sec) epc_4.inp -4.07358020377115 OK ( 0.36 sec) fdeb_1.inp - OK ( 2.52 sec) fdeb_2.inp - OK ( 2.57 sec) fdeb_3.inp - OK ( 2.38 sec) fdeb_4.inp - OK ( 2.90 sec) fdeb_5.inp - OK ( 2.31 sec) fdeb_6.inp - OK ( 3.11 sec) fdeb_7.inp - OK ( 3.86 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QMMM/DFTB/regtest (198 of 273) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QMMM/QS/regtest-2-erf (214 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10530459905852 OK ( 12.44 sec) C2H4_GRRM.inp -13.92453880694726 OK ( 0.56 sec) h2o_GRRM.inp 1465.664690 OK ( 3.85 sec) C2H4_frozen_GRRM.inp -13.92453880694726 OK ( 0.59 sec) h2o_frozen_GRRM.inp 872.278455 OK ( 2.63 sec) C2H4_SCINE.inp -13.13721155240701 OK ( 0.75 sec) h2o_SCINE.inp 1465.664690 OK ( 3.79 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-gpw-9 (200 of 273) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-md-lgvregion (215 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615106 OK ( 2.80 sec) HeH-cdft-secant.inp -2.43380161367035 OK ( 3.98 sec) HeH-cdft-broyden-bt1.inp -2.43247404298274 OK ( 6.48 sec) HeH-cdft-broyden-bt2.inp -2.43226496743178 OK ( 6.61 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270790311610 OK ( 4.86 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-cdft-4-1 (202 of 273) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QMMM/QS/regtest-2-swave (216 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046730793 OK ( 3.74 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973526 OK ( 4.03 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475013 OK ( 13.38 sec) H2O-qmmm-hfx.inp -0.176043379384E+02 OK ( 8.16 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QMMM/QS/regtest-gapw (201 of 273) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-8 (217 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741138 OK ( 4.00 sec) crys_per_qmmm_anal.inp -0.03306937253981 OK ( 3.89 sec) crys_per_qmmm_spln.inp -0.03306936689281 OK ( 4.11 sec) crys_per_qmmm_none.inp -0.08375440741158 OK ( 2.15 sec) acn-qmmm-re.inp -14.78512402427857 OK ( 1.44 sec) acn-conn-1.inp -291.88277947847638 OK ( 5.04 sec) wat_nacl.inp -16.691503876245207 OK ( 3.88 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QMMM/QS/regtest-4 (203 of 273) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-cdft-2 (218 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.41 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.30 sec) wdimmc_scc.inp -5.76659939309740 OK ( 0.38 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 0.36 sec) epc_1.inp -5.77019903377017 OK ( 0.41 sec) epc_2.inp -5.77017237051011 OK ( 0.35 sec) epc_3.inp -5.77019903377017 OK ( 0.39 sec) epc_4.inp -5.77021119370205 OK ( 0.49 sec) fdeb_1.inp - OK ( 2.72 sec) fdeb_2.inp - OK ( 2.74 sec) fdeb_3.inp - OK ( 2.49 sec) fdeb_4.inp - OK ( 3.19 sec) fdeb_5.inp - OK ( 2.62 sec) fdeb_6.inp - OK ( 3.27 sec) fdeb_7.inp - OK ( 4.04 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QMMM/xTB/regtest (199 of 273) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-almo-eda (219 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830623750 OK ( 1.21 sec) h2o_ot_refine_2.inp -17.09533893327907 OK ( 1.20 sec) h2o_ot_refine_diis_1.inp -17.16034285286432 OK ( 1.39 sec) h2o_ot_refine_diis_2.inp -17.13286784415032 OK ( 1.38 sec) o2_ot_refine_1.inp -31.50322326962601 OK ( 2.03 sec) o2_ot_refine_2.inp -31.29867256671336 OK ( 2.05 sec) o2_ot_refine_diis_1.inp -31.68975974949759 OK ( 2.48 sec) o2_ot_refine_diis_2.inp -31.26277230138912 OK ( 2.39 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 2.18 sec) o2_ot_refine_roks.inp -31.23722653728792 OK ( 1.98 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-ot-refine (209 of 273) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-gauss (220 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 4.32 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 4.34 sec) O2-uks-chi-gpw-1.inp 0.102375E+03 OK ( 10.79 sec) O2-uks-chi-gpw-2.inp 0.102375E+03 OK ( 10.99 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-chi-1 (206 of 273) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/SE/regtest-3-3 (221 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.37 sec) pot_input.inp 0.427871243040E-01 OK ( 0.10 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.17 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.15 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.13 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.14 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.15 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.14 sec) gmax.inp -0.108299222629E+01 OK ( 0.19 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.22 sec) argon_muc.inp -0.417066334171E+00 OK ( 1.80 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 1.82 sec) argon.inp -0.211229963864E+00 OK ( 1.65 sec) argon_npt.inp -0.205974024480E+00 OK ( 1.51 sec) water_1.inp 0.374760458659E-02 OK ( 2.06 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.34 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.31 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.32 sec) water_2.inp 0.268336530288E-02 OK ( 1.89 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 1.91 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-1-1 (205 of 273) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-epr-2 (222 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668601 OK ( 3.13 sec) water-cdft-1.inp 7.980507208154 OK ( 0.71 sec) water-cdft-2.inp 7.980507208154 OK ( 0.77 sec) water-cdft-3.inp 7.980507208154 OK ( 0.68 sec) water-cdft-4.inp 7.980507208154 OK ( 0.72 sec) water-cdft-5.inp 7.980507208154 OK ( 0.70 sec) water-cdft-6.inp 7.980507208154 OK ( 0.71 sec) water-cdft-9.inp 9.993315307080 OK ( 10.62 sec) water-cdft-7.inp 7.895327942825 OK ( 0.64 sec) water-cdft-8.inp 7.980463707323 OK ( 0.69 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-cdft-1 (210 of 273) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-ot-1-vib (223 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 1.65 sec) argon-nose.inp -0.169562375558E+00 OK ( 1.75 sec) argon-csvr.inp -0.170032262039E+00 OK ( 1.73 sec) argon-gle.inp -0.178882251343E+00 OK ( 1.80 sec) argon-gle_r.inp -0.170320310332E+00 OK ( 1.75 sec) water_mm3.inp 0.003534941656640 OK ( 0.04 sec) lamol.inp 0.808816509404E+00 OK ( 2.61 sec) imp_test_11.inp 0.804574647188983 OK ( 0.04 sec) imp_test_12.inp 0.804574647188983 OK ( 0.06 sec) imp_test_21.inp 0.804574647188983 OK ( 0.07 sec) imp_test_22.inp 0.804574647188983 OK ( 0.04 sec) opbend_test.inp 3.691532536434223 OK ( 0.14 sec) 11_exvdw_12_exei.inp 1.750198649929873 OK ( 0.08 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.06 sec) 12_exvdw_12_exei.inp 1.313453412771051 OK ( 0.08 sec) 12_exvdw_12_exei_list_1.inp -3.667038449883563 OK ( 0.04 sec) 12_exvdw_12_exei_list_1_check.inp -3.667038449883563 OK ( 0.08 sec) 12_exvdw_12_exei_list_2.inp 1.750198649929873 OK ( 0.05 sec) 12_exvdw_12_exei_list_2_c.inp 1.750198649929873 OK ( 0.05 sec) 12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.04 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.03 sec) ignore.inp -0.911636536623E-06 OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-14 (207 of 273) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-elpa-qr (224 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.31 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.35 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.33 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.38 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.40 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.35 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 1.26 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 1.28 sec) nh3-meta-2.inp 0.646119453310E-02 OK ( 1.28 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 1.25 sec) nh3-meta-4.inp 0.152944525815E-01 OK ( 2.41 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 2.94 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 2.81 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.36 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 1.42 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 1.45 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 1.39 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-10 (208 of 273) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-all-electron (225 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235006896 OK ( 8.82 sec) Li.inp -7.442887463667538 OK ( 12.64 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-mp2-1 (212 of 273) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-hybrid-1 (226 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994158 OK ( 2.08 sec) NO2-ROKS.inp -203.77833570926830 OK ( 4.64 sec) C-levelshift.inp -37.44694658478131 OK ( 2.19 sec) H2-pbe-restart-run.inp -0.60698327541572 OK ( 7.29 sec) H2-pbe-restart-rerun.inp -0.60698327541578 OK ( 1.86 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-gapw-2 (213 of 273) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/FARMING/regtest-1 (227 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 1.61 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 1.85 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 1.94 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 1.73 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 1.11 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 1.74 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 1.41 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 1.74 sec) Si_tersoff_qmmm.inp -3418.06809308960601 OK ( 9.04 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QMMM/SE/regtest_2 (211 of 273) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/TMC/regtest_ana_post_proc (228 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073053323 OK ( 20.23 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-almo-eda (219 of 273) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/FE/regtest-1 (229 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350497030232 OK ( 2.25 sec) langevin_regions-2.inp -34.29678091855071 OK ( 2.19 sec) langevin_regions-3.inp -34.28350497030232 OK ( 2.18 sec) langevin_regions-4.inp -34.28727330165425 OK ( 2.23 sec) langevin_regions-5.inp -34.36743843099366 OK ( 3.53 sec) langevin_regions-6.inp -34.36335813031101 OK ( 3.47 sec) langevin_regions-7.inp -34.37404120268211 OK ( 3.50 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-md-lgvregion (215 of 273) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-9 (230 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 3.42 sec) G87_2.inp -0.145433971013E+01 OK ( 3.36 sec) G96.inp -0.136974966200E+01 OK ( 3.48 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 3.30 sec) water.inp -0.217671791224E-04 OK ( 1.96 sec) water_vel.inp 0.326955141886E-03 OK ( 2.00 sec) water_2.inp 0.210987116850E-02 OK ( 1.96 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-8 (217 of 273) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-ot-refine-3 (231 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615106 OK ( 2.77 sec) He+-noconstraint.inp -2.05007934458407 OK ( 0.78 sec) H-noconstraint.inp -0.45734465780303 OK ( 0.82 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.58 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.69 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.59 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.69 sec) HeH-cdft-9.inp 0.000000000000 OK ( 0.78 sec) HeH-cdft-5.inp 0.1451730892986 OK ( 1.47 sec) HeH-cdft-6.inp 0.1451730892986 OK ( 1.48 sec) HeH-cdft-7.inp 0.1451730892986 OK ( 1.37 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.57 sec) HeH-cdft-10.inp 0.000000000000 OK ( 0.78 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-cdft-2 (218 of 273) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-11 (232 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/TMC/regtest_ana_post_proc TMC_ana_create_traj_without_ana.inp - OK ( 0.56 sec) TMC_ana_density.inp 0.13965929400215982 OK ( 0.15 sec) TMC_ana_G_R.inp 5.1211942058198472E-003 OK ( 0.18 sec) TMC_ana_dip_cl.inp - OK ( 0.13 sec) TMC_ana_deviation.inp 0.76812571375286065 OK ( 0.13 sec) TMC_ana_all.inp 0.76812571375286065 OK ( 0.23 sec) TMC_ana_extend_trajectory.inp - OK ( 0.59 sec) TMC_ana_restart.inp 0.75766069922260437 OK ( 0.21 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/TMC/regtest_ana_post_proc (228 of 273) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-as (233 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-elpa-qr si128-elpa.inp 0.24150048519604 OK ( 6.79 sec) si128-elpa-qr.inp 0.24150048519604 OK ( 6.63 sec) si128-elpa-qr-unsafe.inp 0.24150048519604 OK ( 6.75 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-elpa-qr (224 of 273) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-rtp-1 (234 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088646 OK ( 3.42 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104220 OK ( 3.37 sec) H2O-hybrid-pbe0.inp -76.31995335312719 OK ( 3.53 sec) H2O-hybrid-b3lyp.inp -76.37338940401889 OK ( 3.50 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-hybrid-1 (226 of 273) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-13 (235 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 3.39 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 4.48 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 10.79 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-all-electron (225 of 273) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-nmr-3 (236 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-gauss gsscs-gsscs.inp -0.157193249321371 OK ( 0.03 sec) gss-gsscs.inp -0.178953914220066 OK ( 0.04 sec) gss-gss.inp -0.141427140569007 OK ( 0.02 sec) gss-pntcs.inp -0.166636417376163 OK ( 0.03 sec) pntcs-gsscs.inp -0.206348926910702 OK ( 0.03 sec) pntcs-pntcs.inp -0.202570939121215 OK ( 0.06 sec) pnt-gsscs.inp -0.213789292944910 OK ( 0.03 sec) pnt-gss.inp -0.191065289715061 OK ( 0.03 sec) pnt-pntcs.inp -0.206857725628395 OK ( 0.05 sec) pnt-pnt.inp -0.205901899421172 OK ( 0.03 sec) gcd.gcd.inp -0.237489897094127 OK ( 0.03 sec) gcd.pcd.inp -0.210803365501400 OK ( 0.03 sec) gc_.gcd.inp -0.195304427242750 OK ( 0.06 sec) gc_.gq_.inp -0.240496263356152 OK ( 0.03 sec) gc_.pcd.inp -0.186788602367862 OK ( 0.05 sec) g_d.g_d.inp 0.002890736790409 OK ( 0.04 sec) g_d.p_d.inp 0.001676117356686 OK ( 0.03 sec) pcd.gcd.inp -0.210803365501400 OK ( 0.03 sec) pcd.pcd.inp -0.247802765044786 OK ( 0.06 sec) pc_.gcd.inp -0.186788602367862 OK ( 0.04 sec) pc_.gq_.inp -0.212546527552354 OK ( 0.04 sec) pc_.pcd.inp -0.190337985083343 OK ( 0.04 sec) pc_.pq_.inp -0.251871329336476 OK ( 0.03 sec) p_d.g_d.inp 0.001676117356686 OK ( 0.05 sec) p_d.p_d.inp 0.003912081049702 OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-gauss (220 of 273) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/NEB/regtest-2 (237 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 14.94 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 5.09 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 7.38 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-epr-2 (222 of 273) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-cdft-3-1 (238 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377881054 OK ( 4.51 sec) wfn_ex2.inp -636.12635360967465 OK ( 4.13 sec) wfn_ex3.inp -636.12635356502551 OK ( 4.61 sec) wfn_ex4.inp -636.12635359100307 OK ( 4.87 sec) H2O-4.inp -636.04298707892963 OK ( 7.42 sec) LiH.inp 1.04528094398E+01 OK ( 1.72 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/SE/regtest-3-3 (221 of 273) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-mom-1 (239 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 4.42 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 4.63 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 4.51 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/FE/regtest-1 (229 of 273) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/NEB/regtest-1 (240 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/FARMING/regtest-1 farming-1.inp - OK ( 1.75 sec) farming-2.inp - OK ( 1.68 sec) farming-3.inp - OK ( 1.05 sec) farming-4.inp - OK ( 1.63 sec) farming-5.inp - OK ( 2.34 sec) farming-6.inp - OK ( 0.89 sec) farming-7.inp - OK ( 1.99 sec) farming-8.inp - OK ( 1.91 sec) farming-9.inp - OK ( 0.25 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/FARMING/regtest-1 (227 of 273) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-pao-3 (241 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.65 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.42 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.38 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.69 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.55 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.42 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.68 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.43 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.40 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.47 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.43 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.50 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.40 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-9 (230 of 273) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/optimize_input/regtest-1 (242 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-as h2o.inp -17.12434837130643 OK ( 2.67 sec) be.inp -14.49107600944335 OK ( 11.68 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-as (233 of 273) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-spin-spin-1 (243 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715683766 OK ( 0.73 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715683764 OK ( 0.85 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200232899 OK ( 1.42 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200232899 OK ( 1.43 sec) h2o_ot_refine_3.inp -17.08884672065216 OK ( 0.56 sec) h2o_ot_refine_4.inp -17.11857283464191 OK ( 0.53 sec) o2_ot_refine_3.inp -31.60858514413054 OK ( 0.91 sec) o2_ot_refine_4.inp -31.58768162895353 OK ( 0.76 sec) h2o_ot_precond_1.inp -16.05766867329450 OK ( 0.34 sec) h2o_ot_precond_2.inp -16.06790080254980 OK ( 0.30 sec) h2o_ot_precond_3.inp -16.02559849783376 OK ( 0.34 sec) h2o_ot_precond_4.inp -15.85782186391538 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-ot-refine-3 (231 of 273) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-properties/resp (244 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.38 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.39 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.39 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.38 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.47 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.38 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.40 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.43 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.43 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.37 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.45 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.39 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.39 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-11 (232 of 273) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-nmr-2 (245 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153417 OK ( 1.33 sec) He_pao_initguess_exp.inp -2.888972913350859 OK ( 0.74 sec) He_pao_initguess_fock.inp -2.888972913350859 OK ( 0.73 sec) He_pao_initguess_rotinv.inp -2.888972913350859 OK ( 0.75 sec) He_pao_initguess_gth.inp -2.888972913350859 OK ( 0.72 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-pao-3 (241 of 273) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/SE/regtest-3-1 (246 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775511 OK ( 1.84 sec) 2gly_CI-NEB.inp -0.18925537289845 OK ( 1.82 sec) 2gly_EB-NEB.inp 49.32408422891449 OK ( 1.60 sec) 2gly_IT-NEB.inp 0.38518828458659 OK ( 1.44 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/NEB/regtest-1 (240 of 273) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-field (247 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-13 pc-222.inp -0.176219641248E+02 OK ( 6.56 sec) check_ex_14.inp 0.005020140884419 OK ( 0.12 sec) test_ex_14.inp 0.005020140884419 OK ( 0.11 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.12 sec) H2O2_auto_excl.inp 1.344430914415782 OK ( 0.04 sec) H2O2_topo_excl.inp 1.351188670996930 OK ( 0.04 sec) SF6_auto_excl.inp 0.036554090374405 OK ( 0.03 sec) SF6_topo_excl.inp 0.050504879801888 OK ( 0.03 sec) Pt_1H2O_eam_tersoff.inp -0.323317211983553 OK ( 0.08 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-13 (235 of 273) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/FE/regtest-3 (248 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130155 OK ( 0.52 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329367 OK ( 0.50 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208429832 OK ( 0.56 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754744067 OK ( 0.52 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733210 OK ( 0.52 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918723888 OK ( 0.54 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301398 OK ( 0.54 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786990623 OK ( 0.55 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974049 OK ( 0.69 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888066 OK ( 0.62 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760113 OK ( 0.72 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635716511 OK ( 0.74 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153531944 OK ( 0.84 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491299 OK ( 1.09 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954616842 OK ( 1.55 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259601990 OK ( 2.59 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799044 OK ( 23.70 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QMMM/QS/regtest-2-swave (216 of 273) done in 61.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.16 sec) driver.inp 0.1072347063760515E+03 OK ( 0.76 sec) driver-restart.inp 0.1076965059321589E+03 OK ( 1.34 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.55 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/optimize_input/regtest-1 (242 of 273) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-optbas (249 of 273) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-elpa (250 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604437 OK ( 1.96 sec) 2gly_DIIS-NEB.inp -2.62726002520184 OK ( 1.81 sec) 2gly_DIIS-SD-NEB.inp -0.92697352460279 OK ( 1.33 sec) 2gly_DIIS-SD-2.inp -1.06490775790866 OK ( 1.70 sec) 2gly_DIIS-DNEB.inp -1.91989337360982 OK ( 1.72 sec) 2gly_DIIS-SM.inp 1.75820641299369 OK ( 1.78 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/NEB/regtest-2 (237 of 273) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-linearscaling (251 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564927 OK ( 2.96 sec) H2plus-rtp-1.inp -0.52809706564927 OK ( 1.36 sec) H2-rtp.inp -0.90223968349592 OK ( 2.00 sec) H2-emd.inp -0.902240019418E+00 OK ( 2.44 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 1.79 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 3.06 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-rtp-1 (234 of 273) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/SWARM/regtest-glbopt-1 (252 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 8.04 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 4.48 sec) no-gapw-nics.inp 0.165144E+05 OK ( 3.10 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-nmr-3 (236 of 273) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/TAMC/regtest (253 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615106 OK ( 2.77 sec) HeH-cdft-state-1.inp 0.048406444567 OK ( 3.60 sec) HeH-cdft-state-2-reversed.inp -1.819391902441 OK ( 4.08 sec) HeH-mixed-cdft-reversed-1.inp 616.641603573443 OK ( 1.21 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-cdft-3-1 (238 of 273) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS (254 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-elpa H2O-6.inp -17.14603641519600 OK ( 0.68 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-elpa (250 of 273) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/NEB/regtest-3 (255 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-field efield.inp - OK ( 0.30 sec) dfield.inp - OK ( 0.20 sec) efield_md.inp 0.374760458659E-02 OK ( 1.89 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-field (247 of 273) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524418281 OK ( 1.40 sec) h2o_pbe_mom_s1.inp -16.95846444426306 OK ( 1.29 sec) h2o_pbe_mom_s2.inp -16.85959056543659 OK ( 1.48 sec) h2o_pbe_mom_s3.inp -16.81975343065712 OK ( 1.30 sec) h2o_pbe_t1.inp -16.96729857610820 OK ( 1.55 sec) h2o_pbe_mom_t2.inp -16.87080862224992 OK ( 1.27 sec) h2o_pbe_mom_t3.inp -16.82720533371030 OK ( 1.28 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-mom-1 (239 of 273) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-lsroks (256 of 273) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QMMM/QS/regtest-lrigpw (257 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.010078 OK ( 2.39 sec) H2O-VIB-MS-INT-2.inp 0.010078 OK ( 2.42 sec) vib-mixed.inp 2160.693948 OK ( 6.96 sec) dip-mixed.inp -17.248506334912982 OK ( 1.82 sec) vib-int-mixed.inp 2284.489403 OK ( 30.26 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-ot-1-vib (223 of 273) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/FE/regtest-2 (258 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 3.09 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 2.19 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/FE/regtest-3 (248 of 273) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-fftw (259 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555821 OK ( 0.51 sec) H-0.inp -0.319258384771667 OK ( 0.21 sec) H2-0.inp -0.993280881213762 OK ( 0.40 sec) H2.inp -0.037305167769230 OK ( 0.25 sec) H2O-MNDO.inp -12.913048351744976 OK ( 1.61 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/SE/regtest-3-1 (246 of 273) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-quip (260 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 1.33 sec) 2gly_IT-NEB-res.inp 0.38518828458658 OK ( 1.27 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/NEB/regtest-3 (255 of 273) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/ATOM/regtest-libxc (261 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796132 OK ( 0.46 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061195513 OK ( 0.51 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560861445 OK ( 0.50 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633615 OK ( 0.51 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602229930 OK ( 0.53 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653134 OK ( 0.46 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584141 OK ( 0.55 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178052 OK ( 0.52 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069125533 OK ( 0.56 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474164520 OK ( 0.61 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340554816 OK ( 0.71 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093018 OK ( 0.88 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456138502 OK ( 1.61 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773295 OK ( 8.37 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146000 OK ( 8.20 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718381623 OK ( 8.57 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753630966 OK ( 12.49 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QMMM/QS/regtest-2-erf (214 of 273) done in 70.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 1.00 sec) w3-filter.inp -51.14051793253644 OK ( 1.66 sec) w3-filter-2.inp -78.30555080313484 OK ( 0.59 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-linearscaling (251 of 273) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-plumed2 (262 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026097029 OK ( 2.77 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QMMM/QS/regtest-lrigpw (257 of 273) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-sto (263 of 273) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-ri-laplace-mp2-cubic (264 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-quip Quip_Cu_LJ.inp 1232949.871903293998912 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-quip (260 of 273) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-dm-ls-scf-4 (265 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-lsroks O2.inp -31.43642997434298 OK ( 3.40 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-lsroks (256 of 273) done in 6.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.73 sec) LJ10_minhop_2.inp -0.28422123E-01 OK ( 0.49 sec) LJ10_mincrawl_1.inp -0.28422284E-01 OK ( 2.59 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/SWARM/regtest-glbopt-1 (252 of 273) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-almo-trustr (266 of 273) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-nlmo (267 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.85 sec) CH3OH_periodic.inp 2.456029 OK ( 0.72 sec) graphite.inp -1.073313 OK ( 1.96 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.75 sec) graphite_REPEAT.inp 0.006058 OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-properties/resp (244 of 273) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-hfx-ri (268 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 7.88 sec) he2_bug_disp.inp 0.144732E+03 OK ( 1.99 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-nmr-2 (245 of 273) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-gal19 (269 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 2.92 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/FE/regtest-2 (258 of 273) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/NNP/regtest-1 (270 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-plumed2 water.inp -0.000549916245559 OK ( 0.37 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-plumed2 (262 of 273) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-as-1 (271 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 1.63 sec) ch4-gapw-issc-2.inp 0.1124132863261973E+01 OK ( 1.98 sec) no-gapw-issc-1.inp 0.2411285287386154E+03 OK ( 2.50 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 0.91 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 1.70 sec) he-polar-1.inp 0.136258E+02 OK ( 0.73 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-spin-spin-1 (243 of 273) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-spgr (272 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-fftw H2-big-1.inp -28.149134408983237 OK ( 1.83 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-fftw (259 of 273) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS C.inp -5.33863059845552 OK ( 7.03 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS (254 of 273) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-spgr (273 of 273) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/ATOM/regtest-libxc He_4.inp -1.344281337758 OK ( 0.05 sec) C_tpss_libxc.inp -37.642908568791 OK ( 0.42 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/ATOM/regtest-libxc (261 of 273) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/TAMC/regtest dimer.inp -31.336010774796382 OK ( 8.22 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/TAMC/regtest (253 of 273) done in 11.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-gal19 test_gal.inp -2.717713309171470 OK ( 1.85 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-gal19 (269 of 273) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-spgr zro.inp 14 OK ( 0.15 sec) zro_print_atoms.inp - OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/Fist/regtest-spgr (273 of 273) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-sto H2O_t1.inp -75.65968909944134 OK ( 5.20 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-sto (263 of 273) done in 8.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845320 OK ( 2.05 sec) opt-1.inp -.46916008E+03 OK ( 12.07 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-optbas (249 of 273) done in 18.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-spgr copper.inp 225 OK ( 2.32 sec) quartz.inp 154 OK ( 3.35 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-spgr (272 of 273) done in 9.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-nlmo pipek_C6H6.inp 177.2020586602 OK ( 14.24 sec) Si-nlmos.inp 118.5296581662 OK ( 10.64 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-nlmo (267 of 273) done in 28.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705910469 OK ( 1.12 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705910469 OK ( 1.10 sec) H2O-dft-ls-PROOT3.inp -17.031737715858103 OK ( 1.15 sec) H2O-dft-ls-PROOT4.inp -17.031737702676050 OK ( 1.18 sec) H2O-dft-ls-PROOT5.inp -17.031737600350326 OK ( 0.76 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706154345 OK ( 0.84 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706154345 OK ( 0.79 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706154338 OK ( 0.77 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706154271 OK ( 0.76 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706160786 OK ( 0.76 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.031737705910469 OK ( 0.76 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.031737705910469 OK ( 0.78 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.031737706154345 OK ( 0.74 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.031737706154345 OK ( 0.75 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.031737706154349 OK ( 0.74 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.031737706154345 OK ( 0.72 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-dm-ls-scf-4 (265 of 273) done in 30.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp -17.006591086720018 OK ( 10.84 sec) RI_laplace_cubic_MP2_CH3.inp -7.262098964943386 OK ( 10.46 sec) RI_laplace_cubic_MP2_CH3_svd.inp -7.262098964943382 OK ( 10.06 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-ri-laplace-mp2-cubic (264 of 273) done in 36.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/NNP/regtest-1 H2O-64_NNP_MD.inp 0.375124218267E+04 OK ( 5.80 sec) H2O_C-NNP_MD.inp 0.586488095231E+02 OK ( 0.40 sec) H2O-64_C-NNP_MD.inp 0.375124235844E+04 OK ( 4.52 sec) H2O-64_C-NNP_MD-NpT-numeric.inp 0.375124841615E+04 OK ( 19.48 sec) H2O-64_C-NNP_biased_MD.inp 0.375124232248E+04 OK ( 4.36 sec) H2O-64_C-NNP_biased_MD_restart.inp 0.375124124406E+04 OK ( 4.40 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/NNP/regtest-1 (270 of 273) done in 45.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-almo-trustr BN-cg.inp -101.701385725782870 OK ( 11.23 sec) FHchain-dogleg.inp -99.282984855903976 OK ( 29.94 sec) water-ionic-md-cauchy.inp -33.942337065603610 OK ( 4.62 sec) ice-block-diag-trustr.inp -137.557304501038232 OK ( 15.29 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-almo-trustr (266 of 273) done in 66.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-hfx-ri H2O-hfx-coulomb.inp -75.93799524358684 OK ( 5.37 sec) H2O-hfx-identity.inp -75.70775582872285 OK ( 5.63 sec) H2O-hfx-periodic-ri-truncated.inp -66.83226303446541 OK ( 12.90 sec) H2O-hybrid-b3lyp.inp -76.15358900493942 OK ( 1.29 sec) CH-hfx-ri-mo.inp -37.91967383840108 OK ( 1.29 sec) CH-hfx-ri-rho.inp -38.26006228354832 OK ( 6.96 sec) CH3-ADMM.inp -7.36918928538566 OK ( 6.17 sec) CH3-hfx-converged.inp -7.21317273073009 OK ( 21.01 sec) Ne-hybrid-periodic-shortrange.inp -772.82989949213447 OK ( 29.82 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-hfx-ri (268 of 273) done in 100.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.160104846596596 OK ( 8.15 sec) Cubic_RPA_H2O_check_filtering.inp -17.160104840162667 OK ( 8.17 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159932269152 OK ( 4.61 sec) Cubic_RPA_CH3.inp -7.414901056475488 OK ( 11.34 sec) Cubic_RPA_H2O_standard_svd.inp -17.160081386952193 OK ( 7.24 sec) RPA_kpoints_H2O.inp -17.384612021186548 OK ( 112.44 sec) RPA_kpoints_H2O_batched.inp -17.384612021323541 OK ( 146.05 sec) RPA_kpoints_from_Gamma_H2O.inp -17.384615079519541 OK ( 35.17 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-rpa-cubic-scaling (174 of 273) done in 344.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-as-1 h2_gapw_2-2.inp -1.12703481947358 OK ( 4.77 sec) h2_gapw_2-2.inp 4.08762365 OK ( 3.97 sec) h2_gapw_2-3.inp -1.12703481947358 OK ( 3.72 sec) h2_gapw_2-3.inp 6.34129968 OK ( 3.76 sec) h2_gapw_2-4.inp -1.12703481947358 OK ( 4.34 sec) h2_gapw_2-4.inp 10.57997133 OK ( 4.17 sec) h2_gapw_pp_2-2.inp -1.12609343153655 OK ( 3.27 sec) h2_gapw_pp_2-2.inp 4.08439200 OK ( 3.21 sec) h2_gapw_pp_2-3.inp -1.12609343153655 OK ( 3.55 sec) h2_gapw_pp_2-3.inp 6.33490411 OK ( 3.52 sec) h2_gapw_pp_2-4.inp -1.12609343153655 OK ( 3.98 sec) h2_gapw_pp_2-4.inp 10.58497448 OK ( 3.95 sec) h2_gpw_pp_2-2.inp -1.12622646044780 OK ( 2.63 sec) h2_gpw_pp_2-2.inp 4.08480362 OK ( 2.65 sec) h2_gpw_pp_2-3.inp -1.12622646044780 OK ( 2.94 sec) h2_gpw_pp_2-3.inp 6.33542725 OK ( 2.89 sec) h2_gpw_pp_2-4.inp -1.12622646044780 OK ( 3.31 sec) h2_gpw_pp_2-4.inp 10.58532335 OK ( 3.27 sec) h2o_gapw_2-2.inp -76.01197041050614 OK ( 4.09 sec) h2o_gapw_2-2.inp 77.48403361 OK ( 4.13 sec) ch2_gapw_2-3.inp -38.91914381184045 OK ( 7.50 sec) ch2_gapw_2-3.inp 50.38752107 OK ( 7.31 sec) ch2_gapw_pp_2-3.inp -6.51646227467004 OK ( 7.77 sec) ch2_gapw_pp_2-3.inp 17.95445655 OK ( 7.66 sec) ch2_gpw_pp_2-3.inp -6.51682932586236 OK ( 6.88 sec) ch2_gpw_pp_2-3.inp 17.95513412 OK ( 6.95 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/tests/QS/regtest-as-1 (271 of 273) done in 138.00 sec -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2021-03-06_20-02-09 regtesting location last dir: /workspace/cp2k/regtesting/local/pdbg/LAST-local-pdbg --------------------------------- Timings -------------------------------- Plot: name="timings", title="Timing Distribution", ylabel="time [s]" PlotPoint: name="100th_percentile", plot="timings", label="100th %ile", y=146.05, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=54.10730000000015, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=36.66519999999998, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=20.767, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=13.817000000000004, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=7.464, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3444 Total number of tests 3444 GREPME 0 0 3444 0 3444 X Summary: correct: 3444 / 3444; 26min Status: OK -------------------------------------------------------------------------- Regtest took 1536.00 seconds. -------------------------------------------------------------------------- Sat Mar 6 20:27:44 UTC 2021 *************************** testing ended ******************************** EndDate: 2021-03-06 20:27:44+00:00