StartDate: 2021-10-29 19:16:41+00:00 CpuId: 32x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm CommitSHA: 14356eb3748331af06b24aecb98a2d0b8da1115f CommitTime: 2021-10-29 16:35:21 +0200 CommitAuthor: Fabian Belleflamme CommitSubject: LS: add exit message when convergence is reached Trying to pull image cp2k-toolchain-mpich... success :-) Trying to pull image cp2k-coverage-pdbg... success :-) #################### Running Image cp2k-coverage-pdbg #################### ========== Fetching Git Commit ========== CommitSHA: 14356eb3748331af06b24aecb98a2d0b8da1115f CommitTime: 2021-10-29 16:35:21 +0200 CommitAuthor: Fabian Belleflamme CommitSubject: LS: add exit message when convergence is reached ========== Cleaning Build Cache ========== Discovering programs ... rm -rf /workspace/cp2k/obj/precommit rm -rf /workspace/cp2k/obj/prettified rm -rf /workspace/cp2k/obj/doxified rm -rf /workspace/cp2k/regtesting/local/ssmp/TEST-* rm -rf /workspace/cp2k/regtesting/local/ssmp/LAST-* rm -rf /workspace/cp2k/exe /workspace/cp2k/obj /workspace/cp2k/lib /workspace/cp2k/regtesting ========== Running Test ========== Compiling cp2k... done. ========== Running Regtests ========== Discovering programs ... Removing stale archives for pdbg ... Resolving dependencies for pdbg ... make -C /workspace/cp2k/exts/dbcsr -f /workspace/cp2k/exts/build_dbcsr/Makefile \ ARCHFILE=/workspace/cp2k/arch/local_coverage.pdbg \ LIBDIR=/workspace/cp2k/lib/local_coverage/pdbg/exts/dbcsr \ OBJDIR=/workspace/cp2k/obj/local_coverage/pdbg/exts/dbcsr \ USE_ACCEL="" \ ACC="" \ ACCFLAGS="" Removing stale archives ... Resolving dependencies ... echo git:14356eb > "/workspace/cp2k/obj/git-ref.tmp" --------------------------- GIT ------------------------------------------ CommitSHA: 14356eb3748331af06b24aecb98a2d0b8da1115f Commmit SHA of submodule in exts/dbcsr: a221523a5b9a3942d39786e212fa2a74cffb5c7b Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 7895a7efb7d2f07dc284cece6cc9474297b8dc55 Commmit SHA of submodule in tools/prettify/fprettify: 2b2801bf91dd651c417c232bb891d407bf81085c CommitTime: 2021-10-29 16:35:21 +0200 CommitAuthor: Fabian Belleflamme CommitAuthorEmail: fabian.belleflamme@chem.uzh.ch CommitSubject: LS: add exit message when convergence is reached --------------------------- Resource limits ------------------------------ RESOURCE DESCRIPTION SOFT HARD UNITS AS address space limit unlimited unlimited bytes CORE max core file size 0 0 bytes CPU CPU time unlimited unlimited seconds DATA max data size unlimited unlimited bytes FSIZE max file size unlimited unlimited bytes LOCKS max number of file locks held unlimited unlimited locks MEMLOCK max locked-in-memory address space 16777216 16777216 bytes MSGQUEUE max bytes in POSIX mqueues 819200 819200 bytes NICE max nice prio allowed to raise 0 0 NOFILE max number of open files 1048576 1048576 files NPROC max number of processes unlimited unlimited processes RSS max resident set size unlimited unlimited bytes RTPRIO max real-time priority 0 0 RTTIME timeout for real-time tasks unlimited unlimited microsecs SIGPENDING max number of pending signals 115520 115520 signals STACK max stack size 8388608 unlimited bytes --------------------------- SELinux -------------------------------------- No SELinux installation found --------------------------- ARCH-file ------------------------------------ CC = /opt/cp2k-toolchain/install/gcc-11.2.0/bin/gcc CXX = /opt/cp2k-toolchain/install/gcc-11.2.0/bin/g++ AR = ar -r FC = mpif90 LD = mpif90 # DFLAGS = -D__LIBXSMM -D__parallel -D__FFTW3 -D__LIBINT -D__LIBXC -D__HAS_smm_dnn -D__SCALAPACK -D__COSMA -D__ELPA -D__LIBPEXSI -D__QUIP -D__GSL -D__PLUMED2 -D__HDF5 -D__LIBVDWXC -D__SPGLIB -D__LIBVORI -D__SPFFT -D__SPLA -D__SIRIUS -D__NO_ABORT # WFLAGS = -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only # FCDEBFLAGS = -fbacktrace -ffree-form -fimplicit-none -std=f2008 CFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O1 -coverage -fkeep-static-functions $(PROFOPT) -fopenmp -I'/opt/cp2k-toolchain/install/mpich-3.3.2/include' -I'/opt/cp2k-toolchain/install/openblas-0.3.10/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.8/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-5.1.7/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.16.2/include' -I'/opt/cp2k-toolchain/install/COSMA-2.5.0/include' -I'/opt/cp2k-toolchain/install/elpa-2021.05.001/cpu/include/elpa_openmp-2021.05.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2021.05.001/cpu/include/elpa_openmp-2021.05.001/elpa' -I'/opt/cp2k-toolchain/install/scotch-6.0.0/include' -I'/opt/cp2k-toolchain/install/superlu_dist-6.1.0/include' -I'/opt/cp2k-toolchain/install/pexsi-1.2.0/include' -I'/opt/cp2k-toolchain/install/quip-b4336484fb65b0e73211a8f920ae4361c7c353fd/include' -I'/opt/cp2k-toolchain/install/gsl-2.6/include' -I/opt/cp2k-toolchain/install/hdf5-1.12.0/include -I/opt/cp2k-toolchain/install/libvdwxc-0.4.0/include -I/opt/cp2k-toolchain/install/spglib-1.16.0/include -I'/opt/cp2k-toolchain/install/SpFFT-1.0.3/include' -I'/opt/cp2k-toolchain/install/SpLA-1.4.0/include' -I/opt/cp2k-toolchain/install/sirius-7.2.7/include -std=c11 -Wall -Wextra -Werror -Wno-vla-parameter $(DFLAGS) FCFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O1 -coverage -fkeep-static-functions $(PROFOPT) -fopenmp -I'/opt/cp2k-toolchain/install/mpich-3.3.2/include' -I'/opt/cp2k-toolchain/install/openblas-0.3.10/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.8/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-5.1.7/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.16.2/include' -I'/opt/cp2k-toolchain/install/COSMA-2.5.0/include' -I'/opt/cp2k-toolchain/install/elpa-2021.05.001/cpu/include/elpa_openmp-2021.05.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2021.05.001/cpu/include/elpa_openmp-2021.05.001/elpa' -I'/opt/cp2k-toolchain/install/scotch-6.0.0/include' -I'/opt/cp2k-toolchain/install/superlu_dist-6.1.0/include' -I'/opt/cp2k-toolchain/install/pexsi-1.2.0/include' -I'/opt/cp2k-toolchain/install/quip-b4336484fb65b0e73211a8f920ae4361c7c353fd/include' -I'/opt/cp2k-toolchain/install/gsl-2.6/include' -I/opt/cp2k-toolchain/install/hdf5-1.12.0/include -I/opt/cp2k-toolchain/install/libvdwxc-0.4.0/include -I/opt/cp2k-toolchain/install/spglib-1.16.0/include -I'/opt/cp2k-toolchain/install/SpFFT-1.0.3/include' -I'/opt/cp2k-toolchain/install/SpLA-1.4.0/include' -I/opt/cp2k-toolchain/install/sirius-7.2.7/include $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) CXXFLAGS = -O2 -fno-omit-frame-pointer -g -march=native -mtune=native # LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -L'/opt/cp2k-toolchain/install/mpich-3.3.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/mpich-3.3.2/lib' -L'/opt/cp2k-toolchain/install/openblas-0.3.10/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/openblas-0.3.10/lib' -L'/opt/cp2k-toolchain/install/fftw-3.3.8/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/fftw-3.3.8/lib' -L'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/lib' -L'/opt/cp2k-toolchain/install/libxc-5.1.7/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxc-5.1.7/lib' -L'/opt/cp2k-toolchain/install/libsmm/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libsmm/lib' -L'/opt/cp2k-toolchain/install/libxsmm-1.16.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.16.2/lib' -L'/opt/cp2k-toolchain/install/scalapack-2.1.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/scalapack-2.1.0/lib' -L'/opt/cp2k-toolchain/install/COSMA-2.5.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/COSMA-2.5.0/lib' -L'/opt/cp2k-toolchain/install/elpa-2021.05.001/cpu/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/elpa-2021.05.001/cpu/lib' -L'/opt/cp2k-toolchain/install/scotch-6.0.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/scotch-6.0.0/lib' -L'/opt/cp2k-toolchain/install/superlu_dist-6.1.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/superlu_dist-6.1.0/lib' -L'/opt/cp2k-toolchain/install/pexsi-1.2.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/pexsi-1.2.0/lib' -L'/opt/cp2k-toolchain/install/quip-b4336484fb65b0e73211a8f920ae4361c7c353fd/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/quip-b4336484fb65b0e73211a8f920ae4361c7c353fd/lib' -L'/opt/cp2k-toolchain/install/gsl-2.6/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/gsl-2.6/lib' -L'/opt/cp2k-toolchain/install/plumed-2.6.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/plumed-2.6.2/lib' -L'/opt/cp2k-toolchain/install/hdf5-1.12.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/hdf5-1.12.0/lib' -L'/opt/cp2k-toolchain/install/libvdwxc-0.4.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libvdwxc-0.4.0/lib' -L'/opt/cp2k-toolchain/install/spglib-1.16.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.16.0/lib' -L'/opt/cp2k-toolchain/install/libvori-210412/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libvori-210412/lib' -L'/opt/cp2k-toolchain/install/SpFFT-1.0.3/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/SpFFT-1.0.3/lib' -L'/opt/cp2k-toolchain/install/SpLA-1.4.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/SpLA-1.4.0/lib' -L'/opt/cp2k-toolchain/install/sirius-7.2.7/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/sirius-7.2.7/lib' LIBS = -lsirius -lspla -lspfft -lsymspg -lvdwxc -lhdf5 -lhdf5_hl -lz -lplumed -ldl -lstdc++ -lz -ldl -lgsl -lgslcblas -lquip_core -latoms -lFoX_sax -lFoX_common -lFoX_utils -lFoX_fsys -lpexsi -lsuperlu_dist -lptscotchparmetis -lptscotch -lptscotcherr -lscotchmetis -lscotch -lscotcherr -lelpa_openmp -lcosma_prefixed_pxgemm -lcosma -lcosta -lscalapack -lxsmmf -lxsmm -ldl -lpthread -lsmm_dnn -lxcf03 -lxc -lint2 -lfftw3_mpi -lfftw3 -lfftw3_omp -lmpifort -lmpicxx -lmpi -lopenblas -lvori -lstdc++ -lstdc++ # FYPPFLAGS = -n --line-marker-format=gfortran5 -------------------------- Build-Tools ----------------------------------- =========== FC (pdbg) =========== mpif90 --version GNU Fortran (GCC) 11.2.0 Copyright (C) 2021 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== CC (pdbg) =========== /opt/cp2k-toolchain/install/gcc-11.2.0/bin/gcc --version gcc (GCC) 11.2.0 Copyright (C) 2021 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== AR (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 3.8.10 ----------------------- External Modules --------------------------------- DBCSR Version: 2.2.0-rc0 (2021-09-27) ---------------------------- Modules ------------------------------------- Module system not installed. ************************** testing started ***************************** -------------------------- Settings ------------------------------------ MPI ranks: 2 OpenMP threads: 1 GPU devices: 0 Workers: 16 Timeout [s]: 400 Work base dir: /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47 MPI exec: ['mpiexec'] Keepalive: False Debug: False ARCH: local_coverage VERSION: pdbg Flags: omp,libint,fftw3,libxc,pexsi,elpa,parallel,mpi3,scalapack,cosma,quip,smm_dnn,smm,xsmm,plumed2,no_abort,spglib,sirius,libvori,libbqb ------------------------------------------------------------------------ Copying test files...done Skipping QS/regtest-rma because its requirements are not satisfied. Skipping QS/regtest-rma-3D because its requirements are not satisfied. Skipping TMC/regtest_ana_on_the_fly because its requirements are not satisfied. Launched 301 test directories and 16 worker... >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/UNIT memory_utilities_unittest OK ( 0.06 sec) parallel_rng_types_unittest OK ( 0.40 sec) grid_unittest OK ( 0.86 sec) libcp2k_unittest OK ( 1.43 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/UNIT (1 of 301) done in 2.75 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-double-hybrid-stress-numer H2O_pbe_mp2_an.inp OK ( 6.86 sec) CH3_pbe_mp2_an.inp OK ( 14.40 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-double-hybrid-stress-numer (2 of 301) done in 21.26 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-double-hybrid-stress H2O_pbe_mp2_an.inp OK ( 6.78 sec) CH3_pbe_mp2_an.inp OK ( 14.47 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-double-hybrid-stress (3 of 301) done in 21.24 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/TMC/regtest TMC_walltime.inp OK ( 2.89 sec) TMC_1pot_H2ONH4.inp OK ( 1.13 sec) TMC_prot_reorder.inp OK ( 3.54 sec) TMC_atom_swap_test.inp OK ( 1.43 sec) TMC_PT.inp OK ( 1.27 sec) TMC_NPT.inp OK ( 1.64 sec) TMC_NPT_2pot.inp OK ( 3.63 sec) TMC_NPT_2pot_2.inp OK ( 3.15 sec) TMC_NPT_2pot_PT.inp OK ( 2.14 sec) TMC_sub_box.inp OK ( 3.08 sec) TMC_test_restart_0.inp OK ( 0.97 sec) TMC_test_restart_1.inp OK ( 1.01 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/TMC/regtest (4 of 301) done in 25.88 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/TMC/regtest_ana_post_proc TMC_ana_create_traj_without_ana.inp OK ( 1.53 sec) TMC_ana_density.inp OK ( 0.88 sec) TMC_ana_G_R.inp OK ( 0.94 sec) TMC_ana_dip_cl.inp OK ( 0.88 sec) TMC_ana_deviation.inp OK ( 0.90 sec) TMC_ana_all.inp OK ( 1.72 sec) TMC_ana_extend_trajectory.inp OK ( 1.56 sec) TMC_ana_restart.inp OK ( 1.30 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/TMC/regtest_ana_post_proc (5 of 301) done in 9.72 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-mp2-admm-grad-numer CH_grad_admm_default.inp OK ( 21.15 sec) H2O_grad_admm_default.inp OK ( 20.83 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-mp2-admm-grad-numer (6 of 301) done in 41.99 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-double-hybrid-grad-numer H2O_pbe_mp2.inp OK ( 22.31 sec) CH_pbe_mp2.inp OK ( 22.99 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-double-hybrid-grad-numer (7 of 301) done in 45.30 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/LIBTEST/libbqb test_01.inp OK ( 50.15 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/LIBTEST/libbqb (8 of 301) done in 50.15 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-double-hybrid-grad H2O_pbe_mp2.inp OK ( 21.40 sec) CH_pbe_mp2.inp OK ( 44.50 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-double-hybrid-grad (9 of 301) done in 65.90 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-ri-mp2-opt opt_basis_O_ext_init.inp OK ( 20.78 sec) opt_basis_O_auto_gen.inp OK ( 25.56 sec) opt_basis_O_num_func.inp OK ( 20.19 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-ri-mp2-opt (10 of 301) done in 66.52 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/LIBTEST/libvori test_01.inp OK ( 27.74 sec) test_02.inp OK ( 40.17 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/LIBTEST/libvori (11 of 301) done in 67.92 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp OK ( 12.59 sec) H2O-rsLDAlrMP2.inp OK ( 13.57 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-rs-dhft (12 of 301) done in 26.16 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-mp2-admm-stress-numer H2O_grad_admm_numerical.inp OK ( 42.63 sec) CH_grad_admm_numerical.inp OK ( 27.37 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-mp2-admm-stress-numer (13 of 301) done in 70.00 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-corr_dipm run-corr_dipm-RKS.inp OK ( 12.12 sec) run-corr_dipm-UKS.inp OK ( 36.21 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-corr_dipm (14 of 301) done in 48.33 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp OK ( 19.93 sec) H2O-sos-mp2-lr.inp OK ( 19.02 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-sos-mp2-lr (15 of 301) done in 38.96 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-mp2-lr-stress H2O_mp2_lr.inp OK ( 22.43 sec) CH_mp2_lr.inp OK ( 45.80 sec) H2O_mp2_lr_Coulomb_metric.inp OK ( 21.83 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-mp2-lr-stress (16 of 301) done in 90.05 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-mp2-admm-stress H2O_stress_admm_none.inp OK ( 22.03 sec) CH_stress_admm_none.inp OK ( 28.42 sec) H2O_stress_admm.inp OK ( 22.55 sec) CH_stress_admm.inp OK ( 27.44 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-mp2-admm-stress (17 of 301) done in 100.44 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-mp2-block H2O_block_mp2.inp OK ( 27.20 sec) CH3_block_mp2.inp OK ( 11.11 sec) H2O_block_lr.inp OK ( 12.07 sec) H2O_block_rpa.inp OK ( 15.70 sec) H2O_block_mp2_grad.inp OK ( 36.69 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-mp2-block (18 of 301) done in 102.78 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-mp2-lr-grad H2O_mp2_lr.inp OK ( 26.56 sec) H2O_mp2_lr_mme.inp OK ( 24.53 sec) CH_mp2_lr.inp OK ( 31.15 sec) H2O_mp2_lr_Coulomb_metric.inp OK ( 28.92 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-mp2-lr-grad (19 of 301) done in 111.17 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-cdft-hirshfeld-2 HeH-noconstraint.inp OK ( 4.95 sec) HeH-cdft-state-1.inp OK ( 3.29 sec) HeH-cdft-state-2.inp OK ( 6.08 sec) HeH-mixed-cdft-1.inp OK ( 2.64 sec) HeH-mixed-cdft-2.inp OK ( 2.44 sec) HeH-mixed-cdft-3.inp OK ( 2.59 sec) HeH-mixed-cdft-8.inp OK ( 2.16 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-cdft-hirshfeld-2 (20 of 301) done in 24.16 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp OK ( 23.97 sec) Cubic_RPA_RSE_H2.inp OK ( 6.70 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-ri-rpa-rse (21 of 301) done in 30.67 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp OK ( 4.84 sec) He+-noconstraint.inp OK ( 1.81 sec) H-noconstraint.inp OK ( 1.98 sec) HeH-cdft-1.inp OK ( 1.82 sec) HeH-cdft-2.inp OK ( 1.91 sec) HeH-cdft-3.inp OK ( 2.21 sec) HeH-cdft-4.inp OK ( 1.87 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-cdft-hirshfeld (22 of 301) done in 16.44 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp OK ( 16.16 sec) H2O-ri-rpa-lr-mme.inp OK ( 7.71 sec) H2O-rpa-axk-lr.inp OK ( 18.27 sec) H2O-rpa-cubic-lr.inp OK ( 17.25 sec) H2O-rpa-cubic-lr-mme.inp OK ( 9.02 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-rpa-lr (23 of 301) done in 68.41 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-mp2-admm-grad H2O_grad_admm_none.inp OK ( 24.07 sec) CH_grad_admm_none.inp OK ( 38.17 sec) H2O_grad_admm.inp OK ( 26.53 sec) CH_grad_admm.inp OK ( 32.04 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-mp2-admm-grad (24 of 301) done in 120.81 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp OK ( 24.12 sec) RPA_AXK_H2O_svd.inp OK ( 23.70 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-ri-rpa-axk (25 of 301) done in 47.81 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-grid simple_non-ortho_grid_auto.inp OK ( 2.09 sec) simple_non-ortho_grid_validate.inp OK ( 3.08 sec) simple_non-ortho_grid_ref.inp OK ( 2.08 sec) simple_non-ortho_grid_dgemm.inp OK ( 2.39 sec) simple_ortho_grid_auto.inp OK ( 2.47 sec) simple_ortho_grid_validate.inp OK ( 2.87 sec) simple_ortho_grid_ref.inp OK ( 2.67 sec) simple_ortho_grid_dgemm.inp OK ( 2.79 sec) H2O-1_non-ortho_grid_auto.inp OK ( 23.47 sec) H2O-1_non-ortho_grid_dgemm.inp OK ( 27.70 sec) H2O-1_ortho_grid_auto.inp OK ( 12.80 sec) H2O-1_ortho_grid_dgemm.inp OK ( 19.90 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-grid (26 of 301) done in 104.31 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp OK ( 16.59 sec) H2O-mp2-gpw-lr.inp OK ( 8.91 sec) H2O-ri-mp2-lr.inp OK ( 12.69 sec) H2O-ri-mp2-lr-mme.inp OK ( 30.07 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-mp2-lr (27 of 301) done in 68.25 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-negf li_chain.inp OK ( 80.86 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-negf (28 of 301) done in 80.86 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-negf-fft li_chain_kp.inp OK ( 98.22 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-negf-fft (29 of 301) done in 98.22 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-stda-force-4 h2o_v01.inp OK ( 45.55 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-stda-force-4 (30 of 301) done in 45.55 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-hfx-ri-2 CH-hfx-ri-rho.inp OK ( 30.77 sec) CH-hfx-ri-mo.inp OK ( 23.82 sec) Ne-hfx-pbc-metric-rho.inp OK ( 22.05 sec) Ne-hfx-pbc-metric-mo.inp OK ( 43.73 sec) CH3-b3lyp-ADMM.inp OK ( 49.09 sec) H2O-pbe0-stress-truncated.inp OK ( 37.26 sec) H2O-hfx-stress-identity.inp OK ( 14.69 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-hfx-ri-2 (31 of 301) done in 221.41 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-debug-2 h2o_lri.inp OK ( 34.60 sec) h2o_pade_fd.inp OK ( 35.78 sec) h2o_hfx.inp OK ( 34.19 sec) h2o_hfx_admm.inp OK ( 21.53 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-debug-2 (32 of 301) done in 126.10 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-stda-force-2 h2o_f09.inp OK ( 14.77 sec) h2o_f10.inp OK ( 17.84 sec) h2o_f10b.inp OK ( 15.53 sec) h2o_f10c.inp OK ( 21.41 sec) h2o_f11.inp OK ( 39.92 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-stda-force-2 (33 of 301) done in 109.47 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/SIRIUS/regtest-1 Au.inp OK ( 28.36 sec) Fe.inp OK ( 19.34 sec) Fe_dos.inp OK ( 19.50 sec) He-full-potential.inp OK ( 36.73 sec) SrVO.inp OK ( 34.74 sec) LiF.inp OK ( 7.01 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/SIRIUS/regtest-1 (34 of 301) done in 145.68 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-debug-3 h2o_pbe0.inp OK ( 16.82 sec) h2o_pbe0_admm.inp OK ( 13.79 sec) h2o_HSE06.inp OK ( 19.82 sec) h2o_HSE06_admm.inp OK ( 27.30 sec) h2o_pbe0TC.inp OK ( 26.12 sec) h2o_pbe0TC_admm.inp OK ( 40.97 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-debug-3 (35 of 301) done in 144.82 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-gw2x H2O-B3LYP-pseudo_cano.inp OK ( 16.04 sec) H2O-B3LYP-GW2Xs.inp OK ( 15.68 sec) HCN-PBE0-SCS_GW2X.inp OK ( 15.46 sec) O2-HF-uks.inp OK ( 8.03 sec) CH3F-PBEh-admm-pseudo.inp OK ( 62.45 sec) Ne-pbc-shortrange.inp OK ( 9.64 sec) Ne-pbc-truncated.inp OK ( 9.58 sec) SiH4-HF-xps_only.inp OK ( 28.38 sec) SiH4-BHandHLYP-xps_only.inp OK ( 32.91 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-gw2x (36 of 301) done in 198.18 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-debug-1 h2o_dipole.inp OK ( 27.93 sec) h2o_polar.inp OK ( 23.54 sec) h2o_pdip.inp OK ( 18.61 sec) h2o_periodic.inp OK ( 24.49 sec) h2o_gga.inp OK ( 44.72 sec) h2o_gapw.inp OK ( 28.05 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-debug-1 (37 of 301) done in 167.34 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-stda-force h2o_f01.inp OK ( 14.86 sec) h2o_f02.inp OK ( 15.18 sec) h2o_f03.inp OK ( 14.31 sec) h2o_f04.inp OK ( 13.69 sec) h2o_f05.inp OK ( 16.88 sec) h2o_f06.inp OK ( 16.04 sec) h2o_f07.inp OK ( 23.82 sec) h2o_f08a.inp OK ( 21.18 sec) h2o_f08b.inp OK ( 28.33 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-stda-force (38 of 301) done in 164.29 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-debug-4 h2o_dip01.inp OK ( 13.60 sec) h2o_dip02.inp OK ( 10.41 sec) h2o_dip03.inp OK ( 7.83 sec) h2o_dip04.inp OK ( 9.14 sec) h2o_dip05.inp OK ( 14.35 sec) h2o_dip06a.inp OK ( 14.13 sec) h2o_dip06.inp OK ( 19.95 sec) h2o_dip07.inp OK ( 12.81 sec) h2o_dip08.inp OK ( 10.20 sec) h2o_dip09.inp OK ( 16.25 sec) h2o_dip10.inp OK ( 12.38 sec) h2o_dip11.inp OK ( 24.57 sec) h2o_dip11b.inp OK ( 19.61 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-debug-4 (39 of 301) done in 185.23 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-stda-force-3 h2o_f18.inp OK ( 26.69 sec) h2o_f19.inp OK ( 25.76 sec) h2o_f20.inp OK ( 25.68 sec) h2o_f21.inp OK ( 12.17 sec) h2o_f22.inp OK ( 23.94 sec) h2o_f23.inp OK ( 18.57 sec) h2o_f24.inp OK ( 28.44 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-stda-force-3 (40 of 301) done in 161.25 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp OK ( 20.34 sec) CH3-BP-MO_NO_DIAG.inp OK ( 21.54 sec) CH3-BP-CAUCHY.inp OK ( 21.56 sec) CH4-BP-CAUCHY_SUBSPACE.inp OK ( 13.52 sec) H2+-BLOCKED-PURIFY-FULL.inp OK ( 23.37 sec) H2O-ADMMP-OPTX.inp OK ( 8.64 sec) O2-triplet-ADMMS.inp OK ( 54.56 sec) MD-1.inp OK ( 50.46 sec) H2-geo-ALL.inp OK ( 30.27 sec) MD-2-ALL.inp OK ( 39.30 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-admm-gapw (41 of 301) done in 283.54 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-xastdp He-LDA-extRI_XAS.inp OK ( 6.11 sec) Ne-LDA-e_range.inp OK ( 4.61 sec) H2O-B3LYP-full.inp OK ( 15.51 sec) H2O-B3LYP-full-restart.inp OK ( 3.43 sec) CO-PBE0.inp OK ( 11.82 sec) C2H2-PBE-ri_region.inp OK ( 20.84 sec) H2O-32-ot_solver.inp OK ( 42.38 sec) Ne-pbc-truncated.inp OK ( 8.80 sec) Ne-pbc-truncated-tc_metric.inp OK ( 11.58 sec) Ne-pbc-shortrange.inp OK ( 8.43 sec) Ne-pbc-shortrange-sr_metric.inp OK ( 10.39 sec) Ne-pbc-shortrange-ovlp_metric.inp OK ( 10.56 sec) SiH4-PBE0-admm-pseudo.inp OK ( 42.90 sec) CH3-PBE-uks.inp OK ( 39.20 sec) Ar-HF-2p-SOC-rcs.inp OK ( 7.14 sec) Ar-HF-2p-SOC-os.inp OK ( 8.97 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-xastdp (42 of 301) done in 252.66 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/xTB/regtest-4 H2O-32-xtb-ls-1.inp OK ( 5.03 sec) H2O-32-xtb-ls-2.inp OK ( 1.89 sec) H2O-32-xtb-ls-3.inp OK ( 2.33 sec) H2O-32-xtb-ls-4.inp OK ( 2.98 sec) H2O-32-xtb-ls-5.inp OK ( 2.82 sec) H2O-32-xtb-ls-6.inp OK ( 2.94 sec) H2O-32-xtb-ls-7.inp OK ( 2.94 sec) H2O-32-xtb-ls-8.inp OK ( 2.81 sec) H2O-xtb-tc2-1.inp OK ( 2.78 sec) H2O-xtb-tc2-2.inp OK ( 2.63 sec) H2O-32-xtb-trs4.inp OK ( 1.86 sec) H2O-32-xtb-trs4-dyn.inp OK ( 1.88 sec) h2o_vib.inp OK ( 5.61 sec) tmol.inp OK ( 2.18 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/xTB/regtest-4 (43 of 301) done in 40.67 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-pod helium-pbe-3A.inp OK ( 28.53 sec) helium-pbe-4A.inp OK ( 26.97 sec) helium-pbe-5A.inp OK ( 27.35 sec) ethylene-pbe-4A.inp OK ( 33.70 sec) furane-pbe-4A.inp OK ( 94.45 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-pod (44 of 301) done in 211.00 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-elpa-2 H2O-elpa-redistribute.inp OK ( 1.78 sec) H2O-elpa-redistribute-forced.inp OK ( 1.82 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-elpa-2 (45 of 301) done in 3.60 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/xTB/regtest-stda water_xTB.inp OK ( 22.80 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/xTB/regtest-stda (46 of 301) done in 22.80 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/xTB/regtest-debug ch2o_t01.inp OK ( 1.57 sec) ch2o_t02.inp OK ( 1.70 sec) ch2o_t03.inp OK ( 4.23 sec) ch2o_t04.inp OK ( 13.17 sec) ch2o_t05.inp OK ( 1.90 sec) ch2o_t06.inp OK ( 4.38 sec) ch2o_t07.inp OK ( 3.21 sec) ch2o_t08.inp OK ( 17.40 sec) ch3br_nonbond_2.inp OK ( 3.92 sec) ch3br_nonbond.inp OK ( 1.33 sec) ch3br_atprop_nonbond.inp OK ( 15.29 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/xTB/regtest-debug (47 of 301) done in 68.11 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/xTB/regtest-3 NdF3.inp OK ( 1.21 sec) h2o_rtp.inp OK ( 14.53 sec) h2o_emd.inp OK ( 9.59 sec) si8_wan.inp OK ( 6.00 sec) si_kp.inp OK ( 9.53 sec) tmol.inp OK ( 2.50 sec) ch2o.inp OK ( 1.39 sec) ch2o_print.inp OK ( 1.69 sec) ch2o_cube.inp OK ( 3.26 sec) ch2o_dens.inp OK ( 3.66 sec) ch2o_loc.inp OK ( 3.55 sec) ch2o_mos.inp OK ( 2.18 sec) si_print.inp OK ( 9.45 sec) si_band.inp OK ( 8.53 sec) H2O-geo-pdos.inp OK ( 1.42 sec) graphite-stm.inp OK ( 24.74 sec) si_dos.inp OK ( 8.45 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/xTB/regtest-3 (48 of 301) done in 111.68 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-cdft-5 He2H-noconstraint.inp OK ( 2.82 sec) He2H-cdft-state-1a.inp OK ( 5.19 sec) He2H-cdft-state-1b.inp OK ( 9.44 sec) He2H-cdft-state-2a.inp OK ( 8.15 sec) He2H-cdft-state-2b.inp OK ( 4.66 sec) He2H-mixed-cdft-1.inp OK ( 4.24 sec) He2H-mixed-cdft-2.inp OK ( 4.31 sec) He2H-mixed-cdft-3.inp OK ( 3.33 sec) He2H-mixed-cdft-4.inp OK ( 13.97 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-cdft-5 (49 of 301) done in 56.10 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/xTB/regtest-2 H2O-field-gopt.inp OK ( 4.91 sec) H2O-field-gopt-lsd.inp OK ( 7.82 sec) H2O-field.inp OK ( 29.85 sec) H2O-field-lsd.inp OK ( 2.46 sec) HF-field.inp OK ( 4.59 sec) HF-field-gopt.inp OK ( 3.07 sec) HF-field-debug.inp OK ( 23.88 sec) HF-dfilter-debug.inp OK ( 13.05 sec) HF-dfield-gopt.inp OK ( 5.84 sec) HF-dfield.inp OK ( 2.58 sec) HF-dfield-debug.inp OK ( 12.02 sec) HF-loc-field.inp OK ( 1.20 sec) HF-loc-field-gopt.inp OK ( 3.95 sec) HF-loc-field-debug.inp OK ( 4.80 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/xTB/regtest-2 (50 of 301) done in 120.02 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-tddfpt-4 <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-tddfpt-4 (51 of 301) done in 0.00 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/xTB/regtest-stda-force h2o_f12.inp OK ( 18.63 sec) h2o_f13.inp OK ( 19.15 sec) h2o_f14.inp OK ( 20.04 sec) h2o_f18.inp OK ( 24.86 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/xTB/regtest-stda-force (52 of 301) done in 82.68 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-stda CH2O_none.inp OK ( 24.46 sec) CH2O_s1.inp OK ( 23.99 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-stda (53 of 301) done in 48.46 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/xTB/regtest-1 ch2o.inp OK ( 3.53 sec) ch2o_geo.inp OK ( 1.62 sec) ch2o_lsd.inp OK ( 5.46 sec) ch2o_smear.inp OK ( 4.94 sec) tmol.inp OK ( 1.97 sec) h2.inp OK ( 1.61 sec) h2_kab.inp OK ( 1.72 sec) h2o-md.inp OK ( 26.73 sec) h2o_str.inp OK ( 10.08 sec) h2o-atprop.inp OK ( 31.11 sec) h2o-atprop0.inp OK ( 5.89 sec) si_geo.inp OK ( 10.32 sec) si_kp.inp OK ( 75.06 sec) h2o_dimer.inp OK ( 3.68 sec) ghost.inp OK ( 1.20 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/xTB/regtest-1 (54 of 301) done in 184.93 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-debug-5 h2o_dip12.inp OK ( 9.07 sec) h2o_dip13.inp OK ( 13.37 sec) h2o_dip13b.inp OK ( 17.24 sec) h2o_dip13c.inp OK ( 15.52 sec) h2o_dip14.inp OK ( 20.70 sec) h2o_dip15.inp OK ( 18.47 sec) h2o_dip15b.inp OK ( 16.15 sec) h2o_dip16.inp OK ( 10.05 sec) h2o_dip16b.inp OK ( 19.78 sec) h2o_dip17.inp OK ( 15.77 sec) h2o_dip18.inp OK ( 10.71 sec) h2o_dip19.inp OK ( 22.43 sec) h2o_dip20.inp OK ( 11.62 sec) h2o_dip21.inp OK ( 9.32 sec) h2o_dip22.inp OK ( 15.34 sec) h2o_dip23.inp OK ( 11.71 sec) h2o_dip24.inp OK ( 14.19 sec) h2o_dip25.inp OK ( 10.91 sec) h2o_dip35.inp OK ( 13.26 sec) h2o_dip36.inp OK ( 21.73 sec) h2o_dip37.inp OK ( 17.87 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-debug-5 (55 of 301) done in 315.21 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-almo-strong atomic-water.inp OK ( 31.96 sec) bn.inp OK ( 44.61 sec) BNH2-sheet.inp OK ( 48.64 sec) FH-chain.strong.inp OK ( 9.06 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-almo-strong (56 of 301) done in 134.27 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-tddfpt-3 ch2o_t1.inp OK ( 17.43 sec) ch2o_t2.inp OK ( 18.28 sec) ch2o_t3.inp OK ( 23.89 sec) ch2o_t4.inp OK ( 17.26 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-tddfpt-3 (57 of 301) done in 76.85 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-cdft-diag He2-energy-diag.inp OK ( 5.39 sec) He2-cdft-diag-1.inp OK ( 6.40 sec) He2-cdft-diag-2.inp OK ( 6.64 sec) He2-mixed-cdft-diag-1.inp OK ( 3.56 sec) He2-mixed-cdft-diag-2.inp OK ( 3.46 sec) He2-mixed-cdft-diag-3.inp OK ( 3.54 sec) He2-mixed-cdft-diag-5.inp OK ( 3.68 sec) He2-mixed-cdft-diag-6.inp OK ( 3.67 sec) He2-mixed-cdft-diag-7.inp OK ( 3.69 sec) He2-cdft-alphabeta-diag-1.inp OK ( 5.69 sec) He2-cdft-alphabeta-diag-2.inp OK ( 5.49 sec) He2-mixed-cdft-alphabeta-diag-1.inp OK ( 3.82 sec) He2-cdft-alphabeta-diag-md-1.inp OK ( 34.54 sec) He2-cdft-alphabeta-diag-md-2.inp OK ( 31.46 sec) He2-cdft-alphabeta-diag-md-3.inp OK ( 42.02 sec) He2-cdft-alphabeta-diag-md-4.inp OK ( 39.62 sec) He2-cdft-alphabeta-diag-3.inp OK ( 21.36 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-cdft-diag (58 of 301) done in 224.04 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-tddfpt-force h2o_f01.inp OK ( 26.09 sec) h2o_f02.inp OK ( 24.99 sec) h2o_f03.inp OK ( 22.92 sec) h2o_f04.inp OK ( 18.48 sec) h2o_f05.inp OK ( 24.24 sec) h2o_f06.inp OK ( 29.05 sec) h2o_f07.inp OK ( 30.82 sec) h2o_f08.inp OK ( 19.49 sec) h2o_f09.inp OK ( 26.21 sec) h2o_f10.inp OK ( 27.19 sec) h2o_f10b.inp OK ( 33.79 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-tddfpt-force (59 of 301) done in 283.28 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-tddfpt-force-2 h2o_f11.inp OK ( 31.72 sec) h2o_f12.inp OK ( 24.95 sec) h2o_f13.inp OK ( 36.41 sec) h2o_f14.inp OK ( 49.81 sec) h2o_f15.inp OK ( 15.33 sec) h2o_f16.inp OK ( 17.53 sec) h2o_f17.inp OK ( 16.17 sec) h2o_f18.inp OK ( 28.31 sec) h2o_f19.inp OK ( 39.56 sec) h2o_f20.inp OK ( 20.63 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-tddfpt-force-2 (60 of 301) done in 280.40 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-mp2-stress H2O_stress_an.inp OK ( 10.63 sec) H2O_stress_numdiag_mme.inp OK ( 14.23 sec) H2_stress_num.inp OK ( 12.86 sec) H2_stress_num_mme.inp OK ( 14.09 sec) CH3_stress_an.inp OK ( 26.89 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-mp2-stress (61 of 301) done in 78.70 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp OK ( 18.70 sec) ch2o_pbe_rks_t_tddfpt.inp OK ( 17.10 sec) ch2o_pbe0_rks_s_tddfpt.inp OK ( 20.53 sec) ch2o_pbe0_rks_t_tddfpt.inp OK ( 15.43 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp OK ( 23.87 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp OK ( 20.93 sec) no_pbe_uks_d_tddfpt.inp OK ( 21.43 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-tddfpt-2 (62 of 301) done in 138.00 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-tddfpt-force-3 h2o_f21.inp OK ( 23.28 sec) h2o_f22.inp OK ( 21.73 sec) h2o_f23.inp OK ( 40.44 sec) h2o_f24.inp OK ( 40.46 sec) h2o_f26.inp OK ( 31.24 sec) h2o_f27.inp OK ( 39.99 sec) h2o_f28.inp OK ( 32.05 sec) h2o_f29.inp OK ( 16.02 sec) h2o_f30.inp OK ( 33.02 sec) h2o_f31.inp OK ( 34.53 sec) h2o_f32.inp OK ( 25.03 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-tddfpt-force-3 (63 of 301) done in 337.80 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-ri-rpa RI_RPA_H2O.inp OK ( 16.02 sec) RI_RPA_H2O_overlap_metric.inp OK ( 13.83 sec) RI_RPA_CH3.inp OK ( 20.54 sec) RI_RPA_H2O_SYRK.inp OK ( 16.54 sec) RI_RPA_minimax_H_atom.inp OK ( 8.39 sec) RI_RPA_H2O_minimax.inp OK ( 16.22 sec) RI_RPA_H2O_PBE0.inp OK ( 16.76 sec) RI_RPA_H2O_PBE0_ADMM1.inp OK ( 22.55 sec) RI_RPA_H2O_Obara_Saika.inp OK ( 9.39 sec) RI_RPA_H2O_svd.inp OK ( 16.33 sec) RI_RPA_H2O_overlap_metric_svd.inp OK ( 14.74 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-ri-rpa (64 of 301) done in 171.30 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-embed H2O_H2_pbe.inp OK ( 50.24 sec) H2O_H2_pbe_mp2.inp OK ( 59.53 sec) H2O_H2_pbe_rpa_restart.inp OK ( 16.79 sec) H4_H8_pbe_pbe0_const_pot.inp OK ( 108.03 sec) H_H_pbe_pbe0_triplet.inp OK ( 21.70 sec) H_H_pbe_pbe0_triplet_restart.inp OK ( 18.12 sec) H_H_pbe_pbe0_singlet_roks.inp OK ( 39.33 sec) H2O_H2_pbe_grid.inp OK ( 50.26 sec) H_H_pbe_pbe0_triplet_grid.inp OK ( 19.15 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp OK ( 18.35 sec) H_H_given_embed.inp OK ( 6.10 sec) H2O_H2_pbe_baerends_uks.inp OK ( 77.43 sec) H2O_H2_pbe_FAB.inp OK ( 51.91 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-embed (65 of 301) done in 536.94 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-kg H2_MD.inp OK ( 32.86 sec) H2_MD-2.inp OK ( 26.22 sec) H2_MD-3.inp OK ( 16.57 sec) H2-libxc.inp OK ( 2.53 sec) H2-libxc-ot.inp OK ( 6.72 sec) H2-libxc-diag.inp OK ( 3.53 sec) geo-phase-1.inp OK ( 40.32 sec) geo-phase-2.inp OK ( 1.16 sec) H2_KG-1.inp OK ( 2.95 sec) H2_KG-2.inp OK ( 8.99 sec) H2_H2O-xcLC.inp OK ( 4.12 sec) H2_H2O-xcLLP.inp OK ( 4.12 sec) H2_H2O-xcPW86.inp OK ( 4.13 sec) H2_H2O-xcPW91.inp OK ( 4.07 sec) H2_H2O-xcT92.inp OK ( 4.13 sec) H2_H2O_ks.inp OK ( 10.01 sec) H2_H2O_lsks.inp OK ( 8.45 sec) H2-none.inp OK ( 6.12 sec) H2_H2O-vdW.inp OK ( 4.30 sec) H2_H2O-lri.inp OK ( 15.05 sec) H2_H2O-kglri.inp OK ( 15.55 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-kg (66 of 301) done in 221.93 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/xTB/regtest-5 AdeThyvdW.inp OK ( 87.02 sec) ice.inp OK ( 25.03 sec) ice2.inp OK ( 68.45 sec) Ru_geo.inp OK ( 56.56 sec) ef_stress1.inp OK ( 83.79 sec) ef_stress2.inp OK ( 9.52 sec) ef_stress3.inp OK ( 97.66 sec) ef_stress4.inp OK ( 11.34 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/xTB/regtest-5 (67 of 301) done in 439.36 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-ec H2_H2O-xcLLP_ec.inp OK ( 4.76 sec) H2_H2O_ec.inp OK ( 10.56 sec) H2_H2O_ecprim.inp OK ( 7.23 sec) 2H2O_ecmao.inp OK ( 24.65 sec) 2H2O_ecmao2.inp OK ( 13.63 sec) HF_ec_dipole.inp OK ( 14.28 sec) HF_ec_field.inp OK ( 14.09 sec) H2O_ec_trs4.inp OK ( 5.46 sec) N2_ec_tc2.inp OK ( 5.81 sec) H2O_ec_sign.inp OK ( 5.51 sec) H2O_ec_otdiag_gs.inp OK ( 4.87 sec) H2O_ec_otdiag_atomic.inp OK ( 4.75 sec) N2_ec.inp OK ( 8.37 sec) H2O_ec.inp OK ( 7.17 sec) H2_H2O_KSKGeH_AO_grad.inp OK ( 20.40 sec) H2_H2O_KSKGeH_MO_grad.inp OK ( 17.72 sec) H2_H2O_LSKGaH_AO_grad.inp OK ( 3.51 sec) H2_H2O_LSKGaH_MO_grad.inp OK ( 3.20 sec) H2_H2O_KSKGeH_AO_an.inp OK ( 11.14 sec) H2_H2O_KSKGeH_MO_an.inp OK ( 38.89 sec) H2_H2O_LSKGaH_AO_an.inp OK ( 5.83 sec) H2_H2O_LSKGaH_MO_an.inp OK ( 5.10 sec) H2O_KSH_MO_an.inp OK ( 1.90 sec) H2O_KSH_AO_numdiag.inp OK ( 7.98 sec) N2_ec-hfx.inp OK ( 12.85 sec) N2_ec-hfx-admm.inp OK ( 16.35 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-ec (68 of 301) done in 276.00 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/Pimd/regtest-1 h2o_pint_fist_nose.inp OK ( 1.13 sec) h2o_pint_fist_nose_restart.inp OK ( 1.32 sec) h2o_pint_qs_nve.inp OK ( 20.63 sec) h2o_pint_qs_nose.inp OK ( 21.28 sec) h2o_pint_qs_nose_restart.inp OK ( 21.35 sec) h2o_pint_exact_harm.inp OK ( 1.17 sec) h2o_pint_rpmd.inp OK ( 1.25 sec) h2o_pint_constraints_nose.inp OK ( 1.30 sec) h2o_pint_constraints_exact.inp OK ( 1.25 sec) he32_only.inp OK ( 62.04 sec) he32_only_restart.inp OK ( 84.61 sec) water-in-helium.inp OK ( 59.85 sec) water-in-helium-restart.inp OK ( 82.41 sec) water-in-helium-lastforce.inp OK ( 57.19 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/Pimd/regtest-1 (69 of 301) done in 416.78 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-ec-force N2_t01.inp OK ( 14.87 sec) N2_t02.inp OK ( 25.10 sec) N2_t03.inp OK ( 24.79 sec) N2_t04.inp OK ( 12.38 sec) N2_t05.inp OK ( 22.85 sec) N2_t06.inp OK ( 30.55 sec) N2_t07.inp OK ( 11.27 sec) N2_t08.inp OK ( 9.31 sec) N2_t08b.inp OK ( 10.50 sec) N2_t09.inp OK ( 12.98 sec) N2_t10.inp OK ( 16.98 sec) N2_t11.inp OK ( 26.50 sec) N2_t12.inp OK ( 28.30 sec) N2_t13.inp OK ( 23.95 sec) N2_t14.inp OK ( 25.05 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-ec-force (70 of 301) done in 295.40 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/Pimd/regtest-2 water-micro-helium.inp OK ( 52.32 sec) water-micro-helium-therminit.inp OK ( 52.85 sec) w512_pint_nose.inp OK ( 18.60 sec) w512_pint_gle.inp OK ( 19.81 sec) w512_pint_pile.inp OK ( 21.09 sec) w512_pint_piglet.inp OK ( 54.24 sec) w512_pint_qtb_fp0.inp OK ( 22.82 sec) w512_pint_qtb_fp1.inp OK ( 22.61 sec) w512_pint_qtb_fp1-1.restart OK ( 25.76 sec) centroid_velocity_init.inp OK ( 1.68 sec) he32_density.inp OK ( 11.34 sec) he32_only_worm.inp OK ( 31.74 sec) he32_only_worm_restart.inp OK ( 36.09 sec) water-in-helium-worm.inp OK ( 31.84 sec) water-in-helium-striding.inp OK ( 31.59 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/Pimd/regtest-2 (71 of 301) done in 434.36 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-p-efield H2O-field-gopt.inp OK ( 6.83 sec) H2O-field-gopt-lsd.inp OK ( 11.00 sec) H2O-field.inp OK ( 2.35 sec) H2O-field-lsd.inp OK ( 3.44 sec) HF-field.inp OK ( 13.60 sec) HF-field-gopt.inp OK ( 37.03 sec) HF-field-debug.inp OK ( 64.84 sec) HF-dfilter-debug.inp OK ( 40.04 sec) HF-dfield-gopt.inp OK ( 28.01 sec) HF-dfield.inp OK ( 14.15 sec) HF-dfield-debug.inp OK ( 64.65 sec) HF-loc-field.inp OK ( 15.19 sec) HF-loc-field-gopt.inp OK ( 40.89 sec) HF-loc-field-debug.inp OK ( 33.60 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-p-efield (72 of 301) done in 375.63 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/DFTB/regtest-scc ch2o-1.inp OK ( 1.64 sec) ch2o-2.inp OK ( 1.14 sec) ch2o-3.inp OK ( 1.87 sec) H+.inp OK ( 2.45 sec) ch2o-4.inp OK ( 2.00 sec) ch2o-5.inp OK ( 4.22 sec) ch2o.inp OK ( 1.09 sec) ch2o-r.inp OK ( 1.15 sec) ch2o-p.inp OK ( 1.15 sec) co.inp OK ( 1.05 sec) h2o-1.inp OK ( 5.71 sec) h2o-2.inp OK ( 4.66 sec) h2o-3.inp OK ( 5.99 sec) h2o-4.inp OK ( 5.94 sec) h2o.inp OK ( 3.04 sec) h2o_hb_corr.inp OK ( 6.00 sec) ch2o-ot1.inp OK ( 1.39 sec) ch2o-ot2.inp OK ( 1.30 sec) ch2o-ot3.inp OK ( 1.35 sec) ch2o-ot4.inp OK ( 1.26 sec) ch2o-ot6.inp OK ( 1.27 sec) h2o-5.inp OK ( 6.51 sec) test-lsd.inp OK ( 3.06 sec) fa_atprop.inp OK ( 1.70 sec) fa2_atprop.inp OK ( 1.07 sec) h2o_atprop.inp OK ( 16.08 sec) h2o_md.inp OK ( 10.16 sec) h2o_emd.inp OK ( 8.02 sec) h2o_rtp.inp OK ( 3.57 sec) c2h2_emd_mix.inp OK ( 9.89 sec) h2o_hb_corr_1.inp OK ( 5.87 sec) h2o_hb_corr_2.inp OK ( 5.94 sec) h2o_disp1.inp OK ( 3.52 sec) h2o_disp2.inp OK ( 3.71 sec) h2o_disp3.inp OK ( 11.98 sec) h2o-6.inp OK ( 14.72 sec) h2o-7.inp OK ( 20.47 sec) h2o-atprop1.inp OK ( 23.19 sec) h2o-atprop2.inp OK ( 20.22 sec) h2o-atprop3.inp OK ( 11.80 sec) c_kp1.inp OK ( 28.62 sec) c_kp2.inp OK ( 22.85 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/DFTB/regtest-scc (73 of 301) done in 288.62 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/DFTB/regtest-scc-2 base1.inp OK ( 3.20 sec) base2.inp OK ( 21.14 sec) base3.inp OK ( 39.91 sec) str1.inp OK ( 20.37 sec) str2.inp OK ( 112.81 sec) str3.inp OK ( 112.76 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/DFTB/regtest-scc-2 (74 of 301) done in 310.20 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-ls-rtp H2O-ls-emd.inp OK ( 11.46 sec) H2O-ls-emd-ewindow.inp OK ( 8.04 sec) H2O-ls-emd-ngs.inp OK ( 4.86 sec) H2O-ls-rtp-bch.inp OK ( 5.09 sec) H2O-ls-rtp.inp OK ( 7.88 sec) H2O-ls-rtp-scf-restart.inp OK ( 2.86 sec) H2O-ls-emd-scf-restart.inp OK ( 3.89 sec) H2O-ls-emd-mcweeny.inp OK ( 10.55 sec) H2O-ls-emd-mcweeny-rt-restart.inp OK ( 4.10 sec) emd-KG.inp OK ( 7.13 sec) H2plus-ls-rtp.inp OK ( 6.94 sec) H2plus-ls-rtp2.inp OK ( 5.71 sec) H2O-ls-emd-mixing.inp OK ( 17.65 sec) Ar_mixed_aa_planar-rtp-osc-field.inp OK ( 123.65 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-ls-rtp (75 of 301) done in 219.82 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-gpw-4 H2O-5.inp OK ( 3.65 sec) H2O-6.inp OK ( 1.97 sec) H2-geo-1.inp OK ( 3.01 sec) H2-geo-2.inp OK ( 7.97 sec) H2-geo-3.inp OK ( 6.67 sec) H2-geo-4.inp OK ( 17.37 sec) H2-geo-5.inp OK ( 36.04 sec) Cu.inp OK ( 5.43 sec) H2O-debug-1.inp OK ( 7.71 sec) H2O-debug-2.inp OK ( 4.24 sec) H2O-debug-3.inp OK ( 2.83 sec) H2O-debug-4.inp OK ( 2.97 sec) H2O-debug-5.inp OK ( 14.68 sec) H2O-debug-6.inp OK ( 27.10 sec) H2O-debug-7.inp OK ( 22.36 sec) C2H4-meta.inp OK ( 3.51 sec) test-pdb.inp OK ( 7.88 sec) H2O+SC.inp OK ( 4.74 sec) spin_restraint.inp OK ( 7.21 sec) H2O-meta_g.inp OK ( 12.29 sec) H2O-meta_hydro.inp OK ( 12.92 sec) H2O-7.inp OK ( 4.82 sec) H2O_wavelet_free.inp OK ( 3.71 sec) H2O_wavelet_free2.inp OK ( 3.95 sec) H2O_wavelet_XZ.inp OK ( 3.59 sec) NO2-EFG-1.inp OK ( 3.48 sec) H2O-8.inp OK ( 3.12 sec) H2O-9.inp OK ( 15.74 sec) H.inp OK ( 2.86 sec) basis_none_1.inp OK ( 25.63 sec) basis_none_2.inp OK ( 20.82 sec) cell-1.inp OK ( 3.30 sec) cell-2.inp OK ( 3.12 sec) He3_multi_ddapc.inp OK ( 4.26 sec) N.inp OK ( 2.63 sec) N_notfixedMM.inp OK ( 2.88 sec) h2o-otdiag.inp OK ( 7.61 sec) h2o-diag.inp OK ( 1.81 sec) h2o-diag-sub.inp OK ( 3.05 sec) h2o-otdiag-lsd.inp OK ( 8.23 sec) H2O-extpot.inp OK ( 9.69 sec) H-extpot.inp OK ( 3.81 sec) H2O-analytic_vee.inp OK ( 12.59 sec) H2O-read_cube.inp OK ( 7.64 sec) 2H2O_meta_welltemp.inp OK ( 8.38 sec) ND3_meta_welltemp.inp OK ( 4.28 sec) H2O-gapw.inp OK ( 5.60 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-gpw-4 (76 of 301) done in 389.13 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-rel h2o-1.inp OK ( 14.27 sec) h2o-2.inp OK ( 14.00 sec) h2o-3.inp OK ( 46.80 sec) h2o-4.inp OK ( 49.07 sec) h2o-5.inp OK ( 40.67 sec) Hg_rel.inp OK ( 115.25 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-rel (77 of 301) done in 280.06 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-pao-2 H2O_ref.inp OK ( 4.36 sec) H2O_pao_exp.inp OK ( 25.97 sec) H2O_pao_fock.inp OK ( 59.47 sec) H2O_pao_rotinv.inp OK ( 134.48 sec) H2O_pao_eq_prim.inp OK ( 2.58 sec) H2O_pao_gth.inp OK ( 57.76 sec) H2O_pao_exp_cluster.inp OK ( 3.19 sec) H2O_pao_exp_cluster_sp.inp OK ( 2.51 sec) H2O_pao_exp_sp.inp OK ( 2.52 sec) H2O_pao_exp_cluster_MD.inp OK ( 52.53 sec) H2O_pao_exp_hybrid.inp OK ( 10.05 sec) H2O_pao_fock_hybrid.inp OK ( 18.13 sec) H2O_pao_rotinv_hybrid.inp OK ( 48.12 sec) H2O_pao_gth_hybrid.inp OK ( 7.02 sec) H2O_ref2.inp OK ( 4.33 sec) H2O_pao_rotinv_restart.inp OK ( 4.17 sec) H2O_pao_check_grad.inp OK ( 29.97 sec) H2O_pao_mixing.inp OK ( 34.10 sec) H2O_pao_minimal.inp OK ( 5.33 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-pao-2 (78 of 301) done in 506.58 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-gpw-2-3 hcn_ts.inp OK ( 12.45 sec) hcn_ts_r.inp OK ( 12.04 sec) hcn_ts_kdimer.inp OK ( 10.72 sec) hcn_ts_fix_e.inp OK ( 24.36 sec) hcn_ts_fix_x.inp OK ( 24.64 sec) hcn_ts_fix_y.inp OK ( 23.25 sec) hcn_ts_fix_z.inp OK ( 24.55 sec) hcn_md.inp OK ( 15.56 sec) hcn_meta_coord.inp OK ( 17.59 sec) hcn_meta_chaincoord.inp OK ( 15.84 sec) hcn_meta_chaincoord_kind.inp OK ( 15.49 sec) H2O_meta_pop.inp OK ( 18.51 sec) H2O_meta_langevin.inp OK ( 19.66 sec) Au13ico_mtd.inp OK ( 80.70 sec) Au12_rmsd_AB_mtd.inp OK ( 58.61 sec) Au12_rmsd_A_mtd.inp OK ( 57.24 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-gpw-2-3 (79 of 301) done in 431.20 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp OK ( 164.77 sec) tyrosine_NVT.inp OK ( 35.45 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QMMM/SE/regtest-force-mixing (80 of 301) done in 200.22 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-hfx H2O-hfx-1.inp OK ( 5.99 sec) H2O-hfx-2.inp OK ( 6.19 sec) H2O-hfx-3.inp OK ( 5.83 sec) CH-hfx-md.inp OK ( 14.33 sec) CH-hfx-md-2.inp OK ( 16.60 sec) H2O_pw.inp OK ( 9.42 sec) H2O_pw_a.inp OK ( 8.76 sec) H2O_pw_b.inp OK ( 8.39 sec) 4H2O-disk.inp OK ( 19.52 sec) 4H2O-mix-disk-ram.inp OK ( 19.42 sec) 4H2O-mix-disk-ram-on-the-fly.inp OK ( 47.83 sec) H2O-hfx-emd.inp OK ( 50.13 sec) H2O-hfx-emd-restart.inp OK ( 38.23 sec) H2O-hfx-emd-ngs.inp OK ( 36.39 sec) H2O-hfx-atprop.inp OK ( 5.22 sec) H2O-hfx-ls-emd.inp OK ( 31.71 sec) H2O-hfx-ls-rtp.inp OK ( 13.38 sec) H2O-hfx-ls-rtp-bch.inp OK ( 14.27 sec) H2O-hfx-ls-emd-bch.inp OK ( 28.72 sec) H2O-hfx-ls-emd-ngs.inp OK ( 37.80 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-hfx (81 of 301) done in 418.12 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp OK ( 21.81 sec) CH4-ADMMS-stress-tensor-numerical.inp OK ( 104.25 sec) H2O-ADMMP-OPTX.inp OK ( 6.99 sec) H2O-ADMMS.inp OK ( 9.35 sec) H2O-ADMMQ_debug_forces.inp OK ( 60.27 sec) O2-triplett-ADMMP-debug_forces.inp OK ( 80.01 sec) O2-triplett-ADMMS.inp OK ( 15.59 sec) H2O-ADMMS-OPTX.inp OK ( 8.44 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-admm-qps (82 of 301) done in 306.71 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-plus_u H2O-rks-diag.inp OK ( 6.11 sec) H2O-rks-otcg.inp OK ( 7.26 sec) H2O-uks-diag.inp OK ( 6.51 sec) H2O-uks-otcg.inp OK ( 10.79 sec) H2O-rks-diag-mulliken.inp OK ( 6.48 sec) H2O-rks-otcg-mulliken.inp OK ( 15.29 sec) H2O-uks-diag-mulliken.inp OK ( 7.50 sec) H2O-uks-otcg-mulliken.inp OK ( 24.18 sec) H2O-rks-diag-lowdin.inp OK ( 3.28 sec) H2O-rks-otcg-lowdin.inp OK ( 1.76 sec) H2O-uks-diag-lowdin.inp OK ( 3.88 sec) H2O-uks-otcg-lowdin.inp OK ( 4.70 sec) H2O-rks-u_ramping.inp OK ( 16.22 sec) H2O-uks-u_ramping.inp OK ( 26.63 sec) H2O-rks-u_ramping_reset.inp OK ( 21.20 sec) H2O-uks-u_ramping_reset.inp OK ( 35.42 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-plus_u (83 of 301) done in 197.23 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp OK ( 36.28 sec) Ar_mixed_planar.inp OK ( 31.72 sec) Ar_mixed_aa_planar-ns_cell.inp OK ( 6.34 sec) Ar_spatial_dep_dielec.inp OK ( 26.67 sec) Ar_mixed_aa_planar-osc-field.inp OK ( 69.38 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-ps-implicit-1-3 (84 of 301) done in 170.38 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp OK ( 67.67 sec) H2O_mixed_periodic_planar.inp OK ( 76.55 sec) H2O_spatial_rho_dep_dielec.inp OK ( 41.78 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-ps-implicit-2-2 (85 of 301) done in 185.99 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-ot C2H4-init.inp OK ( 2.07 sec) C2H4.inp OK ( 6.25 sec) He2_ddapc_constraint.inp OK ( 7.25 sec) He2_ddapc_constraint-2.inp OK ( 7.22 sec) He2_ddapc_constraint-3.inp OK ( 8.55 sec) He2_none.inp OK ( 4.21 sec) He2_none_full_all.inp OK ( 8.60 sec) He2_none_full_single.inp OK ( 7.49 sec) He2_none_full_inverse.inp OK ( 7.61 sec) He2_lumos.inp OK ( 19.85 sec) H2O-geo-ot-evals.inp OK ( 3.60 sec) H2O-geo-ot-mols.inp OK ( 5.66 sec) H2O-geo-ot-pdos.inp OK ( 10.79 sec) H2O-geo-pdos.inp OK ( 9.30 sec) H2O-geo-pdos_comp.inp OK ( 14.13 sec) H2O-geo-ot-pdos-lumo-comp.inp OK ( 15.87 sec) H2O-geo-pdos_comp_list.inp OK ( 14.44 sec) H2O-geo-ot-lumo-all.inp OK ( 8.92 sec) sic_ddapc_rt.inp OK ( 4.91 sec) He2_ddapc_constraint-4.inp OK ( 7.17 sec) H2-BECKE-MD.inp OK ( 32.68 sec) H2-diffBECKE-ET_coupling.inp OK ( 19.92 sec) sic_energy.inp OK ( 2.40 sec) C2H4-elf.inp OK ( 4.48 sec) He_a_xyz.inp OK ( 1.37 sec) He_a_xz.inp OK ( 1.40 sec) He_a_yz.inp OK ( 1.38 sec) He_a_xy.inp OK ( 1.38 sec) He_a_x.inp OK ( 1.56 sec) He_a_y.inp OK ( 1.43 sec) He_a_z.inp OK ( 1.52 sec) H2O-geo-dos-1.inp OK ( 9.45 sec) H2O-geo-dos-2.inp OK ( 9.26 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-ot (86 of 301) done in 262.12 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/Fist/regtest-7-1 uo2_shell_nve.inp OK ( 5.10 sec) uo2_shell_nve_r.inp OK ( 4.96 sec) uo2_shell_nvt.inp OK ( 5.11 sec) uo2_shell_nvt_res.inp OK ( 7.21 sec) uo2_shell_nvt_res_2.inp OK ( 6.37 sec) uo2_shell_npti_b.inp OK ( 5.40 sec) uo2_shell_npti.inp OK ( 5.59 sec) uo2_shell_npt300.inp OK ( 5.46 sec) uo2_shell_npt_msd.inp OK ( 1.08 sec) uo2_nvt-1.inp OK ( 1.45 sec) uo2_nvt.inp OK ( 1.47 sec) uo2_nvt_0.inp OK ( 2.86 sec) uo2_nvt_1.inp OK ( 1.17 sec) uo2_nvt_2.inp OK ( 2.87 sec) uo2_nvt_3.inp OK ( 2.80 sec) uo2_nvt_4.inp OK ( 2.72 sec) uo2_shell_nvt_shnose.inp OK ( 5.42 sec) uo2_shell_nvt_shnose_r.inp OK ( 4.92 sec) uo2_shell_nvt_shnose_b.inp OK ( 5.54 sec) uo2_shell_nvt_shnose_c.inp OK ( 5.26 sec) uo2_shell_nvt_shnosemass.inp OK ( 5.50 sec) uo2_shell_nvt_shnosemass_r.inp OK ( 5.97 sec) uo2_shell_nve_shnose.inp OK ( 8.20 sec) uo2_shell_nvt_tkind.inp OK ( 5.18 sec) uo2_shell_nvt_tkind_1.inp OK ( 5.40 sec) uo2_shell_nvt_shCSVR.inp OK ( 5.07 sec) uo2_shell_nvt_shCSVR_NOSE.inp OK ( 5.21 sec) uo2_shell_nvt_shCSVR_R.inp OK ( 5.32 sec) uo2_shell_npe_1.inp OK ( 5.69 sec) uo2_shell_npe_2.inp OK ( 5.79 sec) uo2_shell_npe_2res.inp OK ( 5.80 sec) uo2_shell_npe_3.inp OK ( 5.64 sec) uo2_shell_npe_4.inp OK ( 5.76 sec) uo2_shell_npe_5.inp OK ( 5.43 sec) uo2_shell_npe_6.inp OK ( 5.20 sec) uo2_shell_nve_vdt.inp OK ( 10.63 sec) uo2_shell_nve_vdt_r.inp OK ( 10.83 sec) uo2_shell_npt_vdt.inp OK ( 11.90 sec) uo2_shell_npt_vdt_2.inp OK ( 11.40 sec) uo2_shell_nve_dsc.inp OK ( 9.46 sec) uo2_shell_npt_dsc.inp OK ( 20.16 sec) uo2_shell_nve_zbl.inp OK ( 8.26 sec) uo2_shell_nve_cascade.inp OK ( 8.34 sec) UO2-4x4x4-core-forces.inp OK ( 5.18 sec) UO2-4x4x4-core-shell-debug.inp OK ( 7.33 sec) UO2-4x4x4-shell-forces.inp OK ( 4.93 sec) UO2-4x4x4-autofit.inp OK ( 5.45 sec) UO2-2x2x2-conn_user.inp OK ( 1.28 sec) UO2-2x2x2-conn_user_nvt.inp OK ( 1.54 sec) UO2-2x2x2-coord-0.inp OK ( 1.26 sec) UO2-2x2x2-coord-1.inp OK ( 1.24 sec) UO2-2x2x2-coord-2.inp OK ( 1.31 sec) UO2-2x2x2-coord-3.inp OK ( 1.32 sec) UO2-2x2x2-coord-scaled-1.inp OK ( 1.31 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/Fist/regtest-7-1 (87 of 301) done in 291.07 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-pao-1 H2_ref.inp OK ( 3.57 sec) H2_pao_exp.inp OK ( 32.41 sec) H2_pao_fock.inp OK ( 31.78 sec) H2_pao_rotinv.inp OK ( 9.71 sec) H2_pao_gth.inp OK ( 19.92 sec) H2_pao_MD.inp OK ( 13.53 sec) H2_pao_exp_checkgrad.inp OK ( 5.34 sec) H2_pao_fock_checkgrad.inp OK ( 9.53 sec) H2_pao_rotinv_checkgrad.inp OK ( 6.27 sec) H2_pao_gth_checkgrad.inp OK ( 18.29 sec) H2_pao_fock_checkforces.inp OK ( 9.43 sec) H2_pao_rotinv_checkforces.inp OK ( 9.15 sec) H2O_hybrid_ML.inp OK ( 4.63 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-pao-1 (88 of 301) done in 173.56 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-gpw-3 H+.inp OK ( 2.54 sec) H+.TI.inp OK ( 2.49 sec) He2H-.inp OK ( 2.04 sec) H+-bloechl.inp OK ( 1.83 sec) He2H-bloechl-md.inp OK ( 3.20 sec) He2H-bloechl.inp OK ( 1.80 sec) H2O-bloechl.inp OK ( 7.70 sec) H2O-bloechl-Spl.inp OK ( 8.01 sec) H2O-bloechl-restraint.inp OK ( 8.04 sec) CN.inp OK ( 2.18 sec) rsgrid-dist-1.inp OK ( 9.26 sec) 2H2O_bsse.inp OK ( 4.09 sec) 2H2O_bsse_r.inp OK ( 2.99 sec) 3H2O_bsse.inp OK ( 6.85 sec) 3H2O_bsse_multi_LIST.inp OK ( 6.78 sec) OH-H2O-bsse.inp OK ( 16.04 sec) H2O-langevin-1.inp OK ( 3.48 sec) H2O-langevin-2.inp OK ( 2.84 sec) H2O-ref-1.inp OK ( 3.87 sec) H2O-ref-2.inp OK ( 3.02 sec) H2O-ata.inp OK ( 3.46 sec) CN-lowdin.inp OK ( 2.29 sec) H-ROKS.inp OK ( 2.59 sec) N-ROKS.inp OK ( 2.78 sec) O2-ROKS.inp OK ( 7.63 sec) H+solv1.inp OK ( 6.79 sec) H2O-solv.inp OK ( 6.27 sec) H2O-solv2.inp OK ( 6.02 sec) H2O-xc_none.inp OK ( 5.02 sec) dynamics.inp OK ( 2.07 sec) CH3OH.inp OK ( 2.13 sec) rsgrid-dist-2.inp OK ( 7.10 sec) rsgrid-dist-3.inp OK ( 7.18 sec) dynamics-2.inp OK ( 6.72 sec) ghost_overlap.inp OK ( 4.36 sec) ghost_overlap_vdw.inp OK ( 4.52 sec) NO2-mulliken.inp OK ( 6.65 sec) NO2-lowdin.inp OK ( 6.78 sec) O2-UKS-GPW-relax_multip.inp OK ( 2.66 sec) H2O-UKS-GPW-relax_multip.inp OK ( 13.01 sec) O2-UKS-OTdiag-relax_multip.inp OK ( 40.87 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-gpw-3 (89 of 301) done in 245.98 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-mp2-grad H2O_grad_mme.inp OK ( 34.38 sec) H2O_grad_gpw.inp OK ( 29.76 sec) H2_H2_no_freeHFX.inp OK ( 11.13 sec) O2_dyn.inp OK ( 14.62 sec) O2_dyn_mme.inp OK ( 36.60 sec) CH_dyn_screen.inp OK ( 21.92 sec) MOM_MP2_geoopt.inp OK ( 20.38 sec) H2O_MD_mme.inp OK ( 26.31 sec) H2_MP2_debug.inp OK ( 31.53 sec) H2O_grad_ri-hfx.inp OK ( 23.73 sec) O2_dyn_ri-hfx.inp OK ( 22.55 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-mp2-grad (90 of 301) done in 272.92 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/ATOM/regtest-pseudo C-HF-q4.inp OK ( 29.01 sec) C-HF-q4-semi.inp OK ( 24.79 sec) C-rsPBE-q4-semi.inp OK ( 27.60 sec) C-rsPBE-q4-num.inp OK ( 9.60 sec) C-rsPBE-q4-num-herm.inp OK ( 7.83 sec) H-B3LYP-q1.inp OK ( 27.57 sec) O-B97-q6.inp OK ( 36.34 sec) O-PBE0-q6.inp OK ( 16.06 sec) O_KG.inp OK ( 1.15 sec) C_nlcc_1.inp OK ( 1.23 sec) C_nlcc_2.inp OK ( 3.40 sec) C_nlcc_3.inp OK ( 49.62 sec) C_nlcc_4.inp OK ( 147.76 sec) upf1.inp OK ( 1.71 sec) upf2.inp OK ( 1.80 sec) ecp1.inp OK ( 1.15 sec) ecp2.inp OK ( 1.10 sec) ecp3.inp OK ( 1.17 sec) C_basis1.inp OK ( 1.40 sec) C_basis2.inp OK ( 1.12 sec) C_basis3.inp OK ( 1.49 sec) C_grb.inp OK ( 3.31 sec) C_grb2.inp OK ( 3.03 sec) Li_NLCC.inp OK ( 14.73 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/ATOM/regtest-pseudo (91 of 301) done in 413.95 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QMMM/QS/regtest-1 Ar-qmmm.inp OK ( 2.03 sec) H2O-qmmm-gauss-1.inp OK ( 16.55 sec) H2O-qmmm-gauss-2.inp OK ( 3.03 sec) H2O-qmmm-gauss-3.inp OK ( 3.32 sec) H2O-qmmm-gauss-4.inp OK ( 5.79 sec) H2O-qmmm-gauss-5.inp OK ( 3.10 sec) H2O-qmmm-gauss-6.inp OK ( 2.79 sec) H2O-qmmm-gauss-7.inp OK ( 3.00 sec) H2O-qmmm-gauss-8.inp OK ( 3.02 sec) H2O-qmmm-gauss-9.inp OK ( 2.65 sec) H2O-qmmm-gauss-10.inp OK ( 2.52 sec) H2O-qmmm-gauss-11.inp OK ( 3.67 sec) H2O-qmmm-gauss-12.inp OK ( 2.94 sec) H2O-qmmm-gauss-13.inp OK ( 5.79 sec) H2O-qmmm-none-1.inp OK ( 4.12 sec) H2O-qmmm-gauss-14.inp OK ( 10.66 sec) H2O-qmmm-gauss-15.inp OK ( 3.39 sec) H2O-qmmm-gauss-16.inp OK ( 5.44 sec) H2O-qmmm-gauss-17.inp OK ( 5.26 sec) H2O-qmmm-gauss-18.inp OK ( 7.89 sec) H2O-qmmm-gauss-19.inp OK ( 7.70 sec) H2O-qmmm-none-force-mixing-1.inp OK ( 39.92 sec) H2O-qmmm-gauss-force-mixing-1.inp OK ( 59.29 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QMMM/QS/regtest-1 (92 of 301) done in 203.87 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-rtp-3 wfn_mix_0.inp OK ( 12.36 sec) wfn_mix_1.inp OK ( 6.07 sec) wfn_mix_2.inp OK ( 23.15 sec) wfn_mix_loc-0.inp OK ( 17.69 sec) wfn_mix_loc-1.inp OK ( 8.68 sec) wfn_mix_loc_mark-0.inp OK ( 18.21 sec) wfn_mix_loc_mark-1.inp OK ( 6.14 sec) H2O_excit_emd.inp OK ( 17.24 sec) H2O-delta-01.inp OK ( 41.36 sec) H2O-delta-02.inp OK ( 18.73 sec) H2O-delta-03.inp OK ( 39.50 sec) H2O-delta-04.inp OK ( 20.54 sec) H2O_added_mos_emd.inp OK ( 10.80 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-rtp-3 (93 of 301) done in 240.47 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/Fist/regtest-12 water_3_dist_2.inp OK ( 3.05 sec) water_3_dist_3.inp OK ( 3.18 sec) water32_hbonds_3.inp OK ( 1.17 sec) water32_hbonds_4.inp OK ( 1.22 sec) water_massive.inp OK ( 8.69 sec) water_3_dist_startC.inp OK ( 3.40 sec) acn-3.inp OK ( 3.29 sec) H2O-fixd-rest.inp OK ( 1.17 sec) H2O-fixd-rest-2.inp OK ( 1.22 sec) H2O-restraint_1.inp OK ( 1.20 sec) H2O-restraint_2.inp OK ( 1.28 sec) ethene_colv3.inp OK ( 2.44 sec) nh3_4x6_fixd.inp OK ( 1.91 sec) water_3_g3x3_fxd.inp OK ( 2.27 sec) test_pair.inp OK ( 1.00 sec) test_ub1.inp OK ( 0.90 sec) test_ub2.inp OK ( 0.97 sec) mfi.inp OK ( 4.16 sec) water_3_dist_inter.inp OK ( 3.01 sec) water_3_dist_inter2.inp OK ( 3.10 sec) water_3_dist_mix.inp OK ( 3.02 sec) H2O-constr_1_ext.inp OK ( 1.23 sec) H2O-restraint_1_ext.inp OK ( 1.09 sec) nh3_4x6_ext.inp OK ( 1.80 sec) nh3_r4x6_ext.inp OK ( 1.75 sec) water_3_g3x3_ext.inp OK ( 3.33 sec) water_3_rg3x3_ext.inp OK ( 3.19 sec) H2OFe-5_75-3.inp OK ( 4.98 sec) H2OFe-5_75-4.inp OK ( 4.96 sec) H2OFe-5_75-5.inp OK ( 4.50 sec) H2OFe-5_75-6.inp OK ( 5.13 sec) H2OFe-5_75-7.inp OK ( 4.97 sec) water_3_dist_2_restr.inp OK ( 2.94 sec) interface.inp OK ( 1.14 sec) interface-2.inp OK ( 1.02 sec) mfi_geo.inp OK ( 3.25 sec) mfi_geo2.inp OK ( 4.40 sec) mfi_geo3.inp OK ( 5.88 sec) nh3_fixd_x.inp OK ( 2.58 sec) nh3_fixd_xy.inp OK ( 2.64 sec) nh3_fixd_y.inp OK ( 2.48 sec) nh3_fixd_z.inp OK ( 2.64 sec) argon_opt_cell.inp OK ( 18.65 sec) argon_opt_cell_ks.inp OK ( 14.60 sec) argon_opt_cell_md.inp OK ( 2.62 sec) Si_tersoff.inp OK ( 4.37 sec) nptf_ortho.inp OK ( 2.47 sec) nptf_ortho_screen.inp OK ( 2.72 sec) bonded-1.inp OK ( 1.30 sec) bonded-2.inp OK ( 1.34 sec) ch4legendre.inp OK ( 0.81 sec) bonded-3.inp OK ( 1.17 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/Fist/regtest-12 (94 of 301) done in 167.60 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-ri-rpa RI_RPA_H2O.inp OK ( 15.90 sec) RI_RPA_H2O_overlap_metric.inp OK ( 15.17 sec) RI_RPA_CH3.inp OK ( 19.37 sec) RI_RPA_H2O_SYRK.inp OK ( 14.38 sec) RI_RPA_minimax_H_atom.inp OK ( 8.47 sec) RI_RPA_H2O_minimax.inp OK ( 16.48 sec) RI_RPA_H2O_PBE0.inp OK ( 17.44 sec) RI_RPA_H2O_PBE0_ADMM1.inp OK ( 22.84 sec) RI_RPA_H2O_Obara_Saika.inp OK ( 9.56 sec) RI_RPA_H2O_svd.inp OK ( 16.20 sec) RI_RPA_H2O_overlap_metric_svd.inp OK ( 14.15 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-ri-rpa (95 of 301) done in 169.95 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-ps-implicit-2-1 H2O_periodic.inp OK ( 85.13 sec) H2plus2_implicit_md.inp OK ( 58.78 sec) Hplus_dbl_cstr_md.inp OK ( 33.37 sec) H2O_dbl_cstr_otcg.inp OK ( 33.33 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-ps-implicit-2-1 (96 of 301) done in 210.61 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/SE/regtest-3-2 H2_check.inp OK ( 0.90 sec) O2.inp OK ( 6.95 sec) H2O-3.inp OK ( 21.68 sec) N3-rp_colvar.inp OK ( 29.38 sec) Periclase.inp OK ( 8.13 sec) Periclase_2.inp OK ( 16.99 sec) H2O-MNDO-KDSOd.inp OK ( 8.19 sec) LM-KSDO.inp OK ( 13.07 sec) LM-KSDO-D.inp OK ( 20.74 sec) SiO2.inp OK ( 23.03 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/SE/regtest-3-2 (97 of 301) done in 149.05 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp OK ( 17.03 sec) O2-UKS-NMR-2.inp OK ( 18.08 sec) O2-UKS-NMR-3.inp OK ( 16.87 sec) O2-UKS-NMR-4.inp OK ( 7.23 sec) O2-UKS-NMR-5.inp OK ( 17.34 sec) O2-UKS-NMR-6.inp OK ( 18.29 sec) O2-UKS-NMR-7.inp OK ( 18.30 sec) O2-UKS-NMR-8.inp OK ( 17.44 sec) O2-UKS-NMR-9.inp OK ( 17.18 sec) O2-UKS-NMR-10.inp OK ( 18.33 sec) O2-UKS-NMR-11.inp OK ( 19.07 sec) O2-UKS-NMR-12.inp OK ( 18.15 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-nmr-uks-1 (98 of 301) done in 203.33 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp OK ( 7.63 sec) ZrF2-PM6.inp OK ( 3.17 sec) Hg_cat.inp OK ( 1.24 sec) Hg_dicat.inp OK ( 0.92 sec) Hg_dicat2.inp OK ( 0.87 sec) Hg_dicat3.inp OK ( 1.03 sec) Fe2.inp OK ( 1.65 sec) FeC.inp OK ( 1.46 sec) FeH_1cat.inp OK ( 1.73 sec) FeH_7cat.inp OK ( 1.56 sec) FeH_8cat.inp OK ( 1.70 sec) FeH_9cat.inp OK ( 1.05 sec) Pt-cis-2xpet3Cl2-si.inp OK ( 6.75 sec) Pt-cis-2xpet3Cl2-si-noc.inp OK ( 7.83 sec) CH3Cl2.inp OK ( 3.73 sec) c2h5cl.inp OK ( 30.65 sec) sio2.inp OK ( 11.17 sec) stp1.inp OK ( 1.39 sec) stp2.inp OK ( 1.52 sec) stp3.inp OK ( 1.42 sec) stp4.inp OK ( 1.41 sec) stp6.inp OK ( 1.32 sec) scan_zn_1w_cp2k.inp OK ( 6.72 sec) zn_1w_debug.inp OK ( 32.55 sec) H2O-32.inp OK ( 10.60 sec) O2-UKS-MNDO-relax_multip.inp OK ( 1.77 sec) 2h2o_disp1.inp OK ( 1.35 sec) 2h2o_disp2.inp OK ( 1.19 sec) 2h2o_disp3.inp OK ( 1.62 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/SE/regtest-2-2 (99 of 301) done in 146.99 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-gpw-8 bug_ai_moments.inp OK ( 2.16 sec) si8_broy_stm.inp OK ( 12.10 sec) si8_broy_wc.inp OK ( 8.70 sec) si8_broy_wc_crazy.inp OK ( 9.49 sec) si8_broy_wc_crazy_ene.inp OK ( 9.59 sec) si8_broy_dav_t300.inp OK ( 15.65 sec) si8_broy_dav_t300_r.inp OK ( 19.52 sec) si8_broy_dav_t5000_r.inp OK ( 15.87 sec) si8_broy_dav_t300_lsd.inp OK ( 27.24 sec) si8_broy_std_md.inp OK ( 43.26 sec) si8_broy_dav_md.inp OK ( 42.28 sec) si8_broy_davsparse_md.inp OK ( 39.41 sec) si8_broy_ch.inp OK ( 26.46 sec) mao_1.inp OK ( 25.39 sec) mao_2.inp OK ( 25.35 sec) mao_3.inp OK ( 24.37 sec) mao_4.inp OK ( 26.36 sec) mao_5.inp OK ( 8.39 sec) local_energy.inp OK ( 10.62 sec) local_stress.inp OK ( 48.47 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-gpw-8 (100 of 301) done in 440.67 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-xc 1He_PBE.inp OK ( 0.89 sec) 1He_PBEsol.inp OK ( 1.00 sec) 1He_PBE0.inp OK ( 0.95 sec) 1He_PBEsol0.inp OK ( 0.92 sec) 3He_PBE.inp OK ( 0.98 sec) 3He_PBEsol.inp OK ( 0.96 sec) 3He_PBE0.inp OK ( 0.98 sec) 3He_PBEsol0.inp OK ( 0.87 sec) 1Ne_PBE.inp OK ( 0.89 sec) 1Ne_PBEsol.inp OK ( 0.89 sec) 1Ne_PBE0.inp OK ( 0.85 sec) 1Ne_PBEsol0.inp OK ( 0.94 sec) 1H2_PBE.inp OK ( 29.69 sec) 3H2_PBE.inp OK ( 50.20 sec) 1H2_PBEsol.inp OK ( 29.46 sec) 3H2_PBEsol.inp OK ( 51.48 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-xc (101 of 301) done in 171.97 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp OK ( 11.06 sec) evGW_H2O_PBE_default_values.inp OK ( 11.95 sec) G0W0_H2O_PBE_GAPW.inp OK ( 13.59 sec) G0W0_H2O_PBE0.inp OK ( 13.06 sec) G0W0_H2O_PBE0_30_pts.inp OK ( 23.28 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp OK ( 13.07 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp OK ( 12.56 sec) G0W0_H2O_PBE_periodic.inp OK ( 30.39 sec) G0W0_OH_PBE.inp OK ( 22.24 sec) G0W0_kpoints_from_Gamma.inp OK ( 9.09 sec) G0W0_OH_PBE_svd.inp OK ( 20.67 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-gw-cubic (102 of 301) done in 180.97 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-as-1 h2_gapw_2-2.inp OK ( 8.71 sec) h2_gapw_2-2.inp OK ( 9.17 sec) h2_gapw_2-3.inp OK ( 9.91 sec) h2_gapw_2-3.inp OK ( 10.11 sec) h2_gapw_2-4.inp OK ( 10.62 sec) h2_gapw_2-4.inp OK ( 10.99 sec) h2_gapw_pp_2-2.inp OK ( 9.11 sec) h2_gapw_pp_2-2.inp OK ( 9.21 sec) h2_gapw_pp_2-3.inp OK ( 9.86 sec) h2_gapw_pp_2-3.inp OK ( 9.93 sec) h2_gapw_pp_2-4.inp OK ( 11.19 sec) h2_gapw_pp_2-4.inp OK ( 11.09 sec) h2_gpw_pp_2-2.inp OK ( 7.66 sec) h2_gpw_pp_2-2.inp OK ( 8.26 sec) h2_gpw_pp_2-3.inp OK ( 8.43 sec) h2_gpw_pp_2-3.inp OK ( 8.15 sec) h2_gpw_pp_2-4.inp OK ( 9.76 sec) h2_gpw_pp_2-4.inp OK ( 9.25 sec) h2o_gapw_2-2.inp OK ( 12.20 sec) h2o_gapw_2-2.inp OK ( 12.12 sec) ch2_gapw_2-3.inp OK ( 20.64 sec) ch2_gapw_2-3.inp OK ( 21.19 sec) ch2_gapw_pp_2-3.inp OK ( 21.86 sec) ch2_gapw_pp_2-3.inp OK ( 22.08 sec) ch2_gpw_pp_2-3.inp OK ( 20.47 sec) ch2_gpw_pp_2-3.inp OK ( 19.47 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-as-1 (103 of 301) done in 321.46 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-lvlshift c2h2-gpw-inverse.inp OK ( 20.08 sec) c2h2-gpw-inverse.inp OK ( 20.29 sec) c2h2-gpw-off.inp OK ( 20.76 sec) c2h2-gpw-off.inp OK ( 20.08 sec) c2h2-gpw-reduce.inp OK ( 20.17 sec) c2h2-gpw-reduce.inp OK ( 21.26 sec) c2h2-gpw-restore.inp OK ( 21.13 sec) c2h2-gpw-restore.inp OK ( 19.75 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-lvlshift (104 of 301) done in 163.51 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp OK ( 10.48 sec) H2O_pbe_libxc_tddfpt-s.inp OK ( 11.45 sec) H2O_lda_libxc_tddfpt-s.inp OK ( 10.42 sec) H2O_pbe_libxc_tddfpt-t_uks.inp OK ( 21.48 sec) H2O-hybrid-b3lyp_libxc.inp OK ( 7.94 sec) H2O-hybrid-wb97mv-libxc.inp OK ( 23.51 sec) H2O-hybrid-cam-lda0.inp OK ( 7.41 sec) H2O_lda_libxc_tddfpt-t_uks.inp OK ( 19.68 sec) H2O-tpssx_libxc.inp OK ( 7.69 sec) diamond_br89_libxc_uks.inp OK ( 90.34 sec) diamond_br89_libxc.inp OK ( 64.42 sec) H2O-tpss_lsd.inp OK ( 18.59 sec) H2O-old_interface.inp OK ( 4.12 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-libxc (105 of 301) done in 297.52 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-gapw-1 CO.inp OK ( 2.13 sec) CO_xastphh.inp OK ( 3.78 sec) CO_xastphh_r.inp OK ( 6.22 sec) CO_xastpfh.inp OK ( 8.38 sec) CH3SH_xastpfh_overlap.inp OK ( 52.98 sec) CH3SH_xastpfh_list.inp OK ( 15.58 sec) c8_pmix_gapw_all.inp OK ( 20.77 sec) c8_pmix_gapw_all_xashh.inp OK ( 16.89 sec) c8_broy_gapw_all.inp OK ( 5.02 sec) c8_broy_gapw_all_xashh.inp OK ( 37.85 sec) CO_xastpfh_gsot.inp OK ( 11.02 sec) CO_xastpflex.inp OK ( 31.47 sec) CO_xastpflex_c0.3l0.7.inp OK ( 5.42 sec) CO_xastpflex_c0.3.inp OK ( 5.45 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-gapw-1 (106 of 301) done in 222.98 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp OK ( 25.36 sec) CH3-PBE0.inp OK ( 19.62 sec) CH3-PBE0_TC.inp OK ( 39.97 sec) CH4-HSE06.inp OK ( 18.74 sec) CH4-HSE06_2.inp OK ( 17.32 sec) CH4-HSE06_TC_2.inp OK ( 26.26 sec) CH4-rsLDA.inp OK ( 22.24 sec) CH4-PBE0.inp OK ( 15.78 sec) CH4-PBE0_TC.inp OK ( 27.22 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-hfx-wfn-fitting (107 of 301) done in 212.51 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QMMM/SE/regtest water_3.inp OK ( 2.23 sec) mol.inp OK ( 42.68 sec) h2_dbg_0.inp OK ( 1.37 sec) h2_dbg_1.inp OK ( 1.46 sec) h2_dbg_-2_2.inp OK ( 0.97 sec) h2_dbg_-2.inp OK ( 1.11 sec) water_3_fdbg.inp OK ( 4.45 sec) water_3_fdbg_inv.inp OK ( 5.02 sec) water_3_full.inp OK ( 2.70 sec) water_3_full_num.inp OK ( 2.82 sec) water_3_NOwalls.inp OK ( 10.74 sec) water_3_walls.inp OK ( 9.94 sec) water_3_walls_q.inp OK ( 10.07 sec) zwitt.inp OK ( 9.81 sec) mol_CSVR_gen1.inp OK ( 17.08 sec) mol_CSVR_gen2.inp OK ( 16.55 sec) mol_CSVR_gen3.inp OK ( 16.60 sec) mol_sph_cut.inp OK ( 19.36 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QMMM/SE/regtest (108 of 301) done in 174.99 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp OK ( 14.31 sec) CH2Oplus_tddfpt_stda-lsd.inp OK ( 34.55 sec) CH2O_tddfpt_stda-pbe-s.inp OK ( 8.70 sec) CH2O_tddfpt_stda-xtb-s.inp OK ( 1.27 sec) CH2O_stda-xtb-s.inp OK ( 1.35 sec) H2O_tddfpt_stda-pbe-s.inp OK ( 6.61 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp OK ( 13.72 sec) H2O_tddfpt_stda-pbe-t.inp OK ( 6.54 sec) H2O_tddfpt_stda-pbe0-s.inp OK ( 7.86 sec) H2O_tddfpt_stda-pbe0-t.inp OK ( 8.74 sec) H2O_tddfpt_stda-s-1.inp OK ( 3.17 sec) NO_tddfpt_stda-s-1.inp OK ( 10.53 sec) water_xTB.inp OK ( 21.02 sec) water_xTBi_NTO.inp OK ( 22.34 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-tddfpt-stda (109 of 301) done in 160.70 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-nmr-6 ch4-gapw-1.inp OK ( 6.62 sec) ch4-gapw-2.inp OK ( 4.07 sec) ch4-gapw-3.inp OK ( 7.33 sec) ch4-gapw-4.inp OK ( 7.31 sec) ch4-gapw-5.inp OK ( 5.62 sec) no-gapw-1.inp OK ( 13.51 sec) no-gapw-2.inp OK ( 6.28 sec) no-gapw-3.inp OK ( 7.95 sec) no-gapw-4.inp OK ( 11.64 sec) no-gapw-5.inp OK ( 5.17 sec) ch4-gapw-1-distributed.inp OK ( 6.33 sec) ch4-gapw-1-replicated.inp OK ( 6.69 sec) no-gapw-1-distributed.inp OK ( 13.94 sec) no-gapw-1-replicated.inp OK ( 13.49 sec) w2_qmmm-1.inp OK ( 6.14 sec) w2_qmmm-2.inp OK ( 5.37 sec) w2_qmmm-3.inp OK ( 4.24 sec) ch4-gapw-gpw-1.inp OK ( 3.29 sec) no-gapw-gpw-1.inp OK ( 4.48 sec) h2-gapw-1.inp OK ( 2.03 sec) ch3m-gapw-1.inp OK ( 7.35 sec) ch3p-gapw-1.inp OK ( 7.20 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-nmr-6 (110 of 301) done in 156.05 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-hfx-periodic H2O-trunc-2.inp OK ( 7.95 sec) H2O-trunc-auto.inp OK ( 7.62 sec) H2O-coul-0.inp OK ( 5.41 sec) H2O-trunc-auto-md.inp OK ( 9.66 sec) CH3-trunc-auto.inp OK ( 8.89 sec) CH3-trunc-1.inp OK ( 12.75 sec) CH3-trunc-auto-md.inp OK ( 19.52 sec) CH3-coul-0.inp OK ( 11.32 sec) h2o-respa.inp OK ( 56.16 sec) h2o-respa_restart.inp OK ( 37.14 sec) H2O-id-auto.inp OK ( 5.30 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-hfx-periodic (111 of 301) done in 181.70 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-ri-mp2 RI_MP2_H2O.inp OK ( 19.59 sec) RI_MP2_H2O_MME.inp OK ( 5.60 sec) RI_MP2_H2O_NONORTHO_MME.inp OK ( 24.88 sec) RI_MP2_CH3.inp OK ( 10.62 sec) RI_MP2_CH3_auto.inp OK ( 10.41 sec) RI_MP2_H2O_svd.inp OK ( 8.77 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-ri-mp2 (112 of 301) done in 79.87 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-gapw H2O-gapw-gth.inp OK ( 2.83 sec) H2O-gapw-all.inp OK ( 3.46 sec) H2O-gapw-all_localize.inp OK ( 2.02 sec) H2O-gapw-all_localize_crazy.inp OK ( 2.10 sec) H2O-gapw-all_loc_list.inp OK ( 1.84 sec) H2O-gapwxc-gth.inp OK ( 5.36 sec) H2S-gapw.inp OK ( 3.42 sec) HF_gapw_all_LB.inp OK ( 3.30 sec) OF_gapw_all_lsd_LB.inp OK ( 6.00 sec) H-gapw-all.inp OK ( 2.07 sec) He2-all.inp OK ( 2.64 sec) He2-all-md.inp OK ( 9.44 sec) H2O-gapw-gth-pvh.inp OK ( 3.11 sec) H2O-gapw-all_noortho.inp OK ( 6.75 sec) H2O-gapw-all_localize_noortho.inp OK ( 2.47 sec) H2O-gapw-all_localize_crazy_noortho.inp OK ( 3.04 sec) Be_GAPW.inp OK ( 2.50 sec) Na_atom.inp OK ( 13.47 sec) h2o_dist.inp OK ( 5.40 sec) H2S-gapw-gop.inp OK ( 7.01 sec) H2S-gapw-ot.inp OK ( 3.30 sec) H2S-gapw-gop-ot.inp OK ( 6.82 sec) xrd.inp OK ( 4.11 sec) HF_gapw_TPSS.inp OK ( 131.88 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-gapw (113 of 301) done in 234.32 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-almo-2 almo-fullx.inp OK ( 12.57 sec) almo-no-deloc.inp OK ( 11.05 sec) s-almo-no-deloc.inp OK ( 34.38 sec) s-almo-no-deloc-odd-ne.inp OK ( 38.35 sec) FH-chain.inp OK ( 12.66 sec) ion-pair.inp OK ( 102.04 sec) LiF.inp OK ( 50.03 sec) zero-electron-frag.inp OK ( 17.94 sec) matrix-iterate.inp OK ( 61.17 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-almo-2 (114 of 301) done in 340.19 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-gapw-4 CO.inp OK ( 3.84 sec) CO_xastpxfh.inp OK ( 8.59 sec) CO_xastpxfh_locall.inp OK ( 11.38 sec) CO_xastpxfh_150Ry.inp OK ( 11.25 sec) CO_xastpxfh_pdos.inp OK ( 10.95 sec) H2O_gpw.inp OK ( 10.53 sec) Ne-BP.inp OK ( 9.40 sec) H2O_gpw_full_gapw.inp OK ( 9.68 sec) H2O_Onopaw.inp OK ( 10.08 sec) H2O_allnopaw.inp OK ( 45.09 sec) H2O_Hnopaw_pp.inp OK ( 2.10 sec) H_hf_gapw_forcepaw.inp OK ( 3.76 sec) H_hf_gapw_nopaw.inp OK ( 3.89 sec) H_hf_gapw_nopaw_full.inp OK ( 3.89 sec) H2O_Onopaw_gop.inp OK ( 8.02 sec) Fe.inp OK ( 2.83 sec) H2O_constant_extpot_GAPW.inp OK ( 10.08 sec) H2O_uniform_efield_GAPW.inp OK ( 12.64 sec) O2_xas_beta_spin.inp OK ( 16.82 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-gapw-4 (115 of 301) done in 194.83 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/MC/regtest MC_QS.inp OK ( 8.67 sec) MC_QS_restart.inp OK ( 10.47 sec) GEMC_NpT_box1.inp OK ( 4.42 sec) GEMC_NVT_box1.inp OK ( 4.45 sec) GEMC_swap_box1.inp OK ( 8.17 sec) canonical.inp OK ( 1.20 sec) canonical_bias.inp OK ( 1.93 sec) virial.inp OK ( 2.84 sec) hmc.inp OK ( 36.27 sec) MC_QS_cluster.inp OK ( 72.91 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/MC/regtest (116 of 301) done in 151.33 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/Fist/regtest-opt geo_opt_bfgs.inp OK ( 1.82 sec) geo_opt_cg_2pnt.inp OK ( 1.90 sec) geo_opt_cg_fit.inp OK ( 3.64 sec) geo_opt_cg_gold.inp OK ( 3.32 sec) geo_opt_lbfgs.inp OK ( 1.74 sec) cell_opt_direct_bfgs.inp OK ( 2.67 sec) cell_opt_direct_cg_2pnt.inp OK ( 3.22 sec) cell_opt_direct_cg_gold.inp OK ( 7.57 sec) cell_opt_direct_lbfgs.inp OK ( 1.97 sec) cell_opt_bfgs_geo_opt_bfgs.inp OK ( 7.03 sec) cell_opt_bfgs_geo_opt_lbfgs.inp OK ( 4.83 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp OK ( 10.71 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp OK ( 8.60 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp OK ( 4.76 sec) cs_geo_opt_bfgs.inp OK ( 1.99 sec) cs_geo_opt_cg_2pnt.inp OK ( 2.25 sec) cs_geo_opt_cg_fit.inp OK ( 4.43 sec) cs_geo_opt_cg_gold.inp OK ( 4.29 sec) cs_geo_opt_lbfgs.inp OK ( 1.38 sec) cs_cell_opt_direct_bfgs.inp OK ( 2.56 sec) cs_cell_opt_direct_cg_2pnt.inp OK ( 2.88 sec) cs_cell_opt_direct_cg_gold.inp OK ( 6.78 sec) cs_cell_opt_direct_lbfgs.inp OK ( 1.75 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp OK ( 4.23 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp OK ( 3.50 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp OK ( 6.09 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp OK ( 3.92 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp OK ( 3.52 sec) mc_cs_geo_opt_lbfgs.inp OK ( 2.29 sec) cell_sym_cubic.inp OK ( 6.07 sec) cell_sym_hexagonal.inp OK ( 6.53 sec) cell_sym_monoclinic.inp OK ( 6.01 sec) cell_sym_monoclinic_gamma_ab.inp OK ( 6.34 sec) cell_sym_none.inp OK ( 6.26 sec) cell_sym_orthorhombic.inp OK ( 6.25 sec) cell_sym_rhombohedral.inp OK ( 4.80 sec) cell_sym_tetragonal_ab.inp OK ( 6.42 sec) cell_sym_tetragonal_ac.inp OK ( 5.11 sec) cell_sym_tetragonal_bc.inp OK ( 5.18 sec) cell_sym_tetragonal.inp OK ( 5.90 sec) cell_sym_triclinic.inp OK ( 7.35 sec) cell_opt_constraint_none.inp OK ( 12.02 sec) cell_opt_constraint_xy.inp OK ( 11.53 sec) cell_opt_constraint_z.inp OK ( 9.40 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/Fist/regtest-opt (117 of 301) done in 220.82 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/SE/regtest-2-1 H2O-MNDO.inp OK ( 1.00 sec) c2h4.inp OK ( 1.00 sec) ch2o.inp OK ( 1.22 sec) ch4.inp OK ( 1.02 sec) ch4-restart.inp OK ( 0.94 sec) h2o.inp OK ( 1.34 sec) h2o_lsd.inp OK ( 1.66 sec) h2op.inp OK ( 1.12 sec) hcn.inp OK ( 0.96 sec) hf.inp OK ( 1.46 sec) nh4.inp OK ( 1.16 sec) st.inp OK ( 2.41 sec) ch4-ot.inp OK ( 1.62 sec) h2o_lsd-ot.inp OK ( 16.35 sec) O-ROKS.inp OK ( 0.93 sec) O2-ROKS.inp OK ( 1.67 sec) NO2-ROKS.inp OK ( 1.75 sec) hf_z.inp OK ( 1.78 sec) h2o_meta.inp OK ( 7.74 sec) H2O-PDDG.inp OK ( 1.14 sec) b2h6_pm6.inp OK ( 1.38 sec) ch2o_pm6.inp OK ( 1.55 sec) hcn_pm6.inp OK ( 1.34 sec) md.inp OK ( 7.89 sec) O2-ROKS-PM6.inp OK ( 1.88 sec) hcl.inp OK ( 13.05 sec) hcl_ot.inp OK ( 38.70 sec) hcl_z.inp OK ( 12.87 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/SE/regtest-2-1 (118 of 301) done in 126.94 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp OK ( 11.14 sec) 2H2O-BLOCKED-PURIFY-OFF.inp OK ( 8.91 sec) 2H2O-BLOCKED-PURIFY-FULL.inp OK ( 9.05 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp OK ( 8.60 sec) MD-1.inp OK ( 42.31 sec) MD-2_OT.inp OK ( 38.69 sec) MD-2_no_OT.inp OK ( 44.28 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-admm-4 (119 of 301) done in 162.98 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp OK ( 4.21 sec) multipole_dip_qu.dbg_f_real.inp OK ( 17.58 sec) multipole_dip_qu.dbg_f_rec.inp OK ( 7.32 sec) multipole_dipole.dbg_f.inp OK ( 4.55 sec) multipole_dipole.dbg_f_real.inp OK ( 2.76 sec) multipole_dipole.dbg_f_rec.inp OK ( 6.53 sec) multipole_quadrupole.dbg_f.inp OK ( 7.71 sec) multipole_quadrupole.dbg_f_real.inp OK ( 17.05 sec) multipole_quadrupole.dbg_f_rec.inp OK ( 11.08 sec) deca_ala_avg2.inp OK ( 2.28 sec) deca_ala_noavg.inp OK ( 1.46 sec) multipole_ch_dip.dbg_st.inp OK ( 5.02 sec) multipole_ch_dip_qu.dbg_st.inp OK ( 4.12 sec) multipole_ch_qu.dbg_st.inp OK ( 3.87 sec) multipole_charge.dbg_st.inp OK ( 1.87 sec) multipole_dip_qu.dbg_st.inp OK ( 4.60 sec) multipole_dipole.dbg_st.inp OK ( 4.68 sec) multipole_quadrupole.dbg_st.inp OK ( 7.21 sec) water_charge_no_array.inp OK ( 3.43 sec) water_charge_array.inp OK ( 3.30 sec) water_charge_no_array_ewald.inp OK ( 2.64 sec) water_charge_array_ewald.inp OK ( 2.54 sec) water_charge_no_array_pme.inp OK ( 3.90 sec) water_charge_array_pme.inp OK ( 4.29 sec) argon_atprop.inp OK ( 6.24 sec) water_atprop_spme.inp OK ( 5.88 sec) water_atprop_pme.inp OK ( 13.33 sec) water_atprop_ewald.inp OK ( 3.30 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/Fist/regtest-1-4 (120 of 301) done in 162.74 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-pao-4 H2_dist_0.7_pao.inp OK ( 18.73 sec) H2_dist_0.9_pao.inp OK ( 18.99 sec) H2_dist_1.2_pao.inp OK ( 16.88 sec) H2_dist_0.9_GP.inp OK ( 2.69 sec) H2_dist_0.9_NN.inp OK ( 6.28 sec) H2_dist_0.9_LAZY.inp OK ( 2.59 sec) H2_GP_pot_checkforces.inp OK ( 11.99 sec) H2_GP_overlap_checkforces.inp OK ( 10.84 sec) H2_GP_r12_checkforces.inp OK ( 12.12 sec) H2_LAZY_checkforces.inp OK ( 11.82 sec) H2_NN_r12_checkforces.inp OK ( 14.94 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-pao-4 (121 of 301) done in 127.89 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-gpw-1 Ar.inp OK ( 2.86 sec) NO2_lsd.inp OK ( 6.61 sec) Ar-2.inp OK ( 2.85 sec) Ar-3.inp OK ( 2.33 sec) H2O_tddfpt.inp OK ( 25.96 sec) H2O-tddfpt-saop.inp OK ( 60.13 sec) Ar-4.inp OK ( 3.72 sec) Ar-5.inp OK ( 2.31 sec) pyridine.inp OK ( 4.70 sec) Ar-12.inp OK ( 1.61 sec) Ar-6.inp OK ( 2.17 sec) Ar-7.inp OK ( 1.89 sec) Ar-8.inp OK ( 1.76 sec) Ar-9.inp OK ( 2.60 sec) Ar-10.inp OK ( 2.37 sec) Ar-11.inp OK ( 2.47 sec) Ar-13.inp OK ( 4.78 sec) K2.inp OK ( 4.01 sec) H2.inp OK ( 1.54 sec) H2O-geoopt.inp OK ( 4.86 sec) H2O-fixed.inp OK ( 4.56 sec) h2o_dip_berry.inp OK ( 2.15 sec) h2o_dip_iso.inp OK ( 2.32 sec) H2-inpp.inp OK ( 1.95 sec) vdW_PP_GRIMME.inp OK ( 1.83 sec) core_pp_1.inp OK ( 1.52 sec) core_pp_2.inp OK ( 1.80 sec) vdW_PP_GRIMME_p1.inp OK ( 1.07 sec) vdW_PP_GRIMME_p2.inp OK ( 2.36 sec) Ar-fine-1.inp OK ( 1.76 sec) H2O-none.inp OK ( 1.44 sec) H2O-noheader.inp OK ( 1.46 sec) h4.t1.inp OK ( 1.70 sec) h4.t2.inp OK ( 2.42 sec) h4.t3.inp OK ( 2.20 sec) h4.t4.inp OK ( 1.82 sec) h4.t5.inp OK ( 1.99 sec) h2.t1.inp OK ( 12.38 sec) h2.t2.inp OK ( 12.93 sec) Li2-0-SCF-PBE.inp OK ( 47.91 sec) Li2-1-nSCF-EV.inp OK ( 2.87 sec) Li2-2-nSCF-EV93.inp OK ( 2.89 sec) Li2-3-nSCF-EV93.inp OK ( 3.23 sec) Li2-4-nSCF-EV93.inp OK ( 3.09 sec) Ne_debug.inp OK ( 7.84 sec) ghost_md.inp OK ( 6.40 sec) hf.inp OK ( 1.77 sec) He_PBE.inp OK ( 2.95 sec) h2q.inp OK ( 1.24 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-gpw-1 (122 of 301) done in 281.36 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-lrigpw-2 2H2O_dpa_1.inp OK ( 20.90 sec) 2H2O_dpa_2.inp OK ( 18.69 sec) 2H2O_dpa_3.inp OK ( 19.92 sec) 2H2O_dpa_4.inp OK ( 17.00 sec) 2H2O_dpa_5.inp OK ( 28.39 sec) 2H2O_dpa_6.inp OK ( 27.97 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-lrigpw-2 (123 of 301) done in 132.87 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/SE/regtest-3-4 SiO2_lr_quad.inp OK ( 16.33 sec) Al2O3.inp OK ( 10.06 sec) gly_noangvel.inp OK ( 10.30 sec) Co_complex.inp OK ( 5.05 sec) N3_rp_md.inp OK ( 32.26 sec) N3_dp_md.inp OK ( 30.78 sec) N3_rp_dp_md.inp OK ( 29.09 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/SE/regtest-3-4 (124 of 301) done in 133.87 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-kp-1 c_1.inp OK ( 39.50 sec) c_2.inp OK ( 62.18 sec) c_3.inp OK ( 43.98 sec) c_4.inp OK ( 45.26 sec) c_5.inp OK ( 28.97 sec) c_6.inp OK ( 27.83 sec) c_gapw.inp OK ( 48.04 sec) c_gapwxc.inp OK ( 45.34 sec) cn_1.inp OK ( 62.26 sec) c_dos.inp OK ( 53.36 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-kp-1 (125 of 301) done in 456.74 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-nmr-4 he-gapw-1.inp OK ( 3.32 sec) h2o-gapw-1.inp OK ( 7.13 sec) ch4-gapw-1.inp OK ( 6.84 sec) o2-gapw-uks-1.inp OK ( 17.26 sec) he-gapw-no-soft-1.inp OK ( 2.98 sec) c2h2_list-1.inp OK ( 10.45 sec) no_list-1.inp OK ( 13.20 sec) h2o-no2-selected-states-1.inp OK ( 11.68 sec) h2o-no2-selected-states-2.inp OK ( 16.94 sec) w2_3-selected-states-1.inp OK ( 8.66 sec) w2_3-selected-states-2.inp OK ( 5.44 sec) ch4-gapw-restart-1.inp OK ( 6.60 sec) o2-gapw-uks-restart-1.inp OK ( 17.50 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-nmr-4 (126 of 301) done in 127.99 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-almo-md almo-md-full-scf.inp OK ( 37.53 sec) almo-md-full-x-then-scf.inp OK ( 54.95 sec) almo-md-no-aspc.inp OK ( 19.62 sec) xalmo-scf-md.inp OK ( 37.73 sec) almo-md.inp OK ( 23.74 sec) almo-md-wannier.inp OK ( 13.90 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-almo-md (127 of 301) done in 187.47 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-gw G0W0_H2O_PBE0.inp OK ( 6.93 sec) G0W0_H2O_PBE0_ADMM.inp OK ( 9.51 sec) evGW_H2O_PBE.inp OK ( 7.22 sec) evGW_H2O_PBE_Fermi_level_offset.inp OK ( 18.11 sec) evGW_OH_PBE.inp OK ( 11.69 sec) evGW_H2O_PBE_RI_HFX.inp OK ( 6.26 sec) G0W0_H2O_PBE_periodic.inp OK ( 26.56 sec) G0W0_H2O_PBE_pade.inp OK ( 5.70 sec) evGW_OH_PBE_svd.inp OK ( 11.78 sec) evGW_H2O_PBE_RI_HFX_svd.inp OK ( 6.53 sec) scGW0_H2O_PBE.inp OK ( 7.44 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-gw (128 of 301) done in 117.72 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QMMM/QS/regtest-cdft HeH-water-noconstraint.inp OK ( 14.26 sec) HeH-water-cdft-state-1.inp OK ( 28.47 sec) HeH-water-cdft-state-2.inp OK ( 19.95 sec) HeH-water-mixed-cdft-1.inp OK ( 9.19 sec) HeH-water-mixed-cdft-2.inp OK ( 12.57 sec) HeH-water-mixed-cdft-3.inp OK ( 20.74 sec) HeH-water-mixed-cdft-4.inp OK ( 32.49 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QMMM/QS/regtest-cdft (129 of 301) done in 137.66 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/Fist/regtest-15 metadyn1.inp OK ( 1.51 sec) metadyn2.inp OK ( 1.50 sec) metadyn3.inp OK ( 1.63 sec) metadyn4.inp OK ( 1.41 sec) metadyn5.inp OK ( 1.51 sec) metadyn6.inp OK ( 1.36 sec) metadyn7.inp OK ( 1.43 sec) metadyn8.inp OK ( 1.41 sec) fixed_points.inp OK ( 0.88 sec) mtd_test0.inp OK ( 12.57 sec) mtd_test0_hill.inp OK ( 12.14 sec) mtd_test0_cuthill.inp OK ( 12.53 sec) mtd_test0_hillslow.inp OK ( 12.46 sec) mtd_test0_cuthillslow.inp OK ( 11.70 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/Fist/regtest-15 (130 of 301) done in 74.04 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-hfx-ri H2O-hfx-coulomb.inp OK ( 11.98 sec) H2O-hfx-identity.inp OK ( 12.11 sec) H2O-hfx-periodic-ri-truncated.inp OK ( 49.82 sec) H2O-hybrid-b3lyp.inp OK ( 3.78 sec) CH-hfx-ri-mo.inp OK ( 3.52 sec) CH-hfx-ri-rho.inp OK ( 16.19 sec) CH3-ADMM.inp OK ( 16.69 sec) CH3-hfx-converged.inp OK ( 60.36 sec) Ne-hybrid-periodic-shortrange.inp OK ( 73.82 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-hfx-ri (131 of 301) done in 248.30 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/Fist/regtest-pol H2O-dimer-dangchang.inp OK ( 1.07 sec) H2OandI-dangchang.inp OK ( 40.82 sec) deca_cg.inp OK ( 1.72 sec) deca_sc.inp OK ( 2.65 sec) ethanol_cg.inp OK ( 1.08 sec) ethanol_sc.inp OK ( 0.97 sec) nacl_cg.inp OK ( 6.93 sec) nacl_sc.inp OK ( 10.14 sec) quartz_cg.inp OK ( 61.42 sec) quartz_sc.inp OK ( 56.33 sec) flibe.inp OK ( 1.22 sec) fli_small1.inp OK ( 0.98 sec) fli_small2.inp OK ( 0.92 sec) fli_small3.inp OK ( 0.94 sec) KCl.inp OK ( 10.23 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/Fist/regtest-pol (132 of 301) done in 197.41 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/SE/regtest H2O-MNDO.inp OK ( 1.07 sec) c2h4.inp OK ( 1.19 sec) ch2o.inp OK ( 1.13 sec) ch4.inp OK ( 0.97 sec) ch4-restart.inp OK ( 1.11 sec) h2o.inp OK ( 1.37 sec) h2o_lsd.inp OK ( 1.73 sec) h2op.inp OK ( 1.09 sec) hcn.inp OK ( 1.05 sec) hf.inp OK ( 1.42 sec) nh4.inp OK ( 1.11 sec) st.inp OK ( 2.68 sec) ch4-ot.inp OK ( 1.67 sec) h2o_lsd-ot.inp OK ( 16.16 sec) O-ROKS.inp OK ( 0.90 sec) O2-ROKS.inp OK ( 1.81 sec) NO2-ROKS.inp OK ( 1.66 sec) c2h4_rm1.inp OK ( 1.08 sec) h2op_2.inp OK ( 3.29 sec) h2po4.inp OK ( 9.73 sec) geom.inp OK ( 14.07 sec) b2h6_pm6.inp OK ( 1.22 sec) ch2o_pm6.inp OK ( 1.32 sec) hcn_pm6.inp OK ( 1.35 sec) H2O-MNDOD.inp OK ( 1.79 sec) hcl.inp OK ( 1.01 sec) brcl.inp OK ( 1.32 sec) sih_x.inp OK ( 0.99 sec) sih_y.inp OK ( 1.11 sec) tio.inp OK ( 1.21 sec) tio_noheader.inp OK ( 1.00 sec) H2O-MNDO-si.inp OK ( 1.03 sec) H2O-MNDO-si-nc.inp OK ( 0.93 sec) h2o_gks.inp OK ( 0.97 sec) h2o_gks_p.inp OK ( 4.43 sec) h2o_gks_e.inp OK ( 3.86 sec) ice-ewald-mol.inp OK ( 2.46 sec) ice-ewald-nomol.inp OK ( 2.52 sec) ice-ewald-r_cut.inp OK ( 2.45 sec) dimer_atprop.inp OK ( 4.04 sec) h2o_vib.inp OK ( 7.31 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/SE/regtest (133 of 301) done in 108.58 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-ps-implicit-1-1 Ar_periodic.inp OK ( 17.15 sec) Ar_mixed_periodic_aa_planar.inp OK ( 20.05 sec) Ar_mixed_cuboidal.inp OK ( 34.35 sec) Ar_mixed_cylindrical.inp OK ( 34.54 sec) Ar_neumann_x_periodic_yz.inp OK ( 5.28 sec) Ar_neumann_z_periodic_xy.inp OK ( 5.33 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp OK ( 10.66 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-ps-implicit-1-1 (134 of 301) done in 127.37 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-nmr-1 H2O-NMR-1.inp OK ( 8.48 sec) H2O-NMR-1_rst.inp OK ( 6.84 sec) H2O-NMR-2.inp OK ( 8.24 sec) H2O-NMR-3.inp OK ( 8.05 sec) H2O-NMR-4.inp OK ( 7.45 sec) H2O-NMR-5.inp OK ( 9.17 sec) H2O-NMR-6.inp OK ( 7.91 sec) H2O-NMR-7.inp OK ( 7.38 sec) H2O-NMR-8.inp OK ( 8.04 sec) H2O-NMR-9.inp OK ( 6.99 sec) H2O-NMR-10.inp OK ( 7.14 sec) H2O-NMR-11.inp OK ( 7.82 sec) H2O-NMR-12.inp OK ( 7.36 sec) H2O-NMR-1-postene.inp OK ( 7.01 sec) H2O-NMR-1-postgeo.inp OK ( 26.59 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-nmr-1 (135 of 301) done in 134.48 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp OK ( 5.55 sec) dftd3_t5.inp OK ( 5.24 sec) dftd3_t6.inp OK ( 9.82 sec) dftd3_t7.inp OK ( 10.53 sec) dftd3_t8.inp OK ( 14.51 sec) dftd3_t9.inp OK ( 5.48 sec) dftd3_t10.inp OK ( 5.45 sec) dftd3_t11.inp OK ( 9.83 sec) dftd3_t12.inp OK ( 5.38 sec) dftd3_t13.inp OK ( 2.05 sec) dftd3_t14.inp OK ( 1.78 sec) dftd3_t15.inp OK ( 2.00 sec) dftd3_t16.inp OK ( 5.63 sec) argon-vdW-DF1.inp OK ( 4.88 sec) argon-vdW-DF2.inp OK ( 4.40 sec) argon-vdW-DF-cx.inp OK ( 4.73 sec) argon-vdW-DF1-C09.inp OK ( 4.23 sec) argon-vdW-DF-optB88.inp OK ( 8.63 sec) argon-vdW-DF-optPBE.inp OK ( 8.07 sec) argon-vdW-DF2-b86r.inp OK ( 4.31 sec) argon-vdW-DF-cx0p.inp OK ( 16.93 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-dft-vdw-corr-2 (136 of 301) done in 139.44 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-epr-1 NO2-EPR-1.inp OK ( 24.54 sec) NO2-EPR-2.inp OK ( 30.48 sec) NO2-EPR-3.inp OK ( 27.27 sec) NO2-EPR-keys-1.inp OK ( 22.65 sec) H2Om.inp OK ( 16.03 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-epr-1 (137 of 301) done in 120.98 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-dft-vdw-corr-3 argon05.inp OK ( 20.78 sec) argon06.inp OK ( 13.38 sec) argon07.inp OK ( 42.26 sec) argon08.inp OK ( 38.91 sec) argon09.inp OK ( 21.14 sec) argon10.inp OK ( 21.65 sec) argon11.inp OK ( 36.07 sec) argon12.inp OK ( 44.11 sec) argon13.inp OK ( 15.98 sec) argon14.inp OK ( 6.57 sec) argon-beef.inp OK ( 35.42 sec) dftd3bj_t1.inp OK ( 1.73 sec) dftd3bj_t2.inp OK ( 5.36 sec) dftd3bj_t3.inp OK ( 14.08 sec) dftd3bj_t4.inp OK ( 9.31 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-dft-vdw-corr-3 (138 of 301) done in 326.77 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-ot-1 H2O.inp OK ( 4.53 sec) H2O-print.inp OK ( 8.87 sec) H2O-OT-1.inp OK ( 5.00 sec) H2O-OT-2.inp OK ( 5.01 sec) H2O-OT-3.inp OK ( 12.36 sec) H2O-OT-4.inp OK ( 3.01 sec) H2O-OT-5.inp OK ( 1.83 sec) H2O-OT-6.inp OK ( 7.29 sec) H2-1.inp OK ( 4.37 sec) H2-2.inp OK ( 3.66 sec) H2-3.inp OK ( 4.59 sec) Ar-14.inp OK ( 1.50 sec) Ar-15.inp OK ( 1.85 sec) Ar-16.inp OK ( 1.58 sec) Ar-17.inp OK ( 1.86 sec) Ar-18.inp OK ( 1.57 sec) Ar-19.inp OK ( 1.78 sec) Ar-20.inp OK ( 1.54 sec) Ar-21.inp OK ( 1.76 sec) H2O-7.inp OK ( 1.67 sec) H2O-8.inp OK ( 4.80 sec) H2O-9.inp OK ( 3.01 sec) H2O-10.inp OK ( 3.48 sec) H2O-OT-ASPC-1.inp OK ( 7.37 sec) H2O-OT-ASPC-2.inp OK ( 5.96 sec) H2O-OT-ASPC-3.inp OK ( 7.99 sec) H2O-OT-ASPC-4.inp OK ( 8.33 sec) H2O-OT-ASPC-5.inp OK ( 4.84 sec) H2O-OT-ASPC-6.inp OK ( 4.09 sec) H2O-bs_input.inp OK ( 4.34 sec) H2O-broyden-1.inp OK ( 7.68 sec) H2O-broyden-2.inp OK ( 7.46 sec) H2O-inverse_up.inp OK ( 6.39 sec) H2O-magnetic.inp OK ( 3.12 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-ot-1 (139 of 301) done in 154.48 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/xTB/regtest-3 NdF3.inp OK ( 1.30 sec) h2o_rtp.inp OK ( 14.42 sec) h2o_emd.inp OK ( 8.50 sec) si8_wan.inp OK ( 6.28 sec) si_kp.inp OK ( 10.20 sec) tmol.inp OK ( 2.50 sec) ch2o.inp OK ( 1.32 sec) ch2o_print.inp OK ( 1.44 sec) ch2o_cube.inp OK ( 3.23 sec) ch2o_dens.inp OK ( 3.48 sec) ch2o_loc.inp OK ( 3.75 sec) ch2o_mos.inp OK ( 2.23 sec) si_print.inp OK ( 9.61 sec) si_band.inp OK ( 7.72 sec) H2O-geo-pdos.inp OK ( 1.35 sec) graphite-stm.inp OK ( 24.35 sec) si_dos.inp OK ( 8.00 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/xTB/regtest-3 (140 of 301) done in 109.67 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-lrigpw H2He_tz2p_lri.inp OK ( 20.94 sec) H2_tz2p_lri_diag.inp OK ( 5.91 sec) H2_tz2p_lri_ot.inp OK ( 5.97 sec) O2_opt_lribas.inp OK ( 11.10 sec) O2_opt_lribas_contract.inp OK ( 10.23 sec) O2_debug_ints.inp OK ( 25.50 sec) H2O_lri_stress.inp OK ( 6.79 sec) H2O_lri_inv_autoselect.inp OK ( 3.42 sec) H2O_lri_shg.inp OK ( 7.40 sec) H2O_lri_molopt.inp OK ( 19.80 sec) H2O_lri_ppl.inp OK ( 18.19 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-lrigpw (141 of 301) done in 135.23 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/Fist/regtest-6 NaCl_fe.inp OK ( 8.54 sec) water_3_ddist.inp OK ( 3.09 sec) JAC_distr.inp OK ( 31.44 sec) H2O-32_PME_distr.inp OK ( 1.52 sec) cf_genpot.inp OK ( 1.19 sec) Si_tersoff_rcut.inp OK ( 5.62 sec) Si_tersoff.inp OK ( 1.73 sec) Si_tersoff_2.inp OK ( 6.58 sec) Si_tersoff_3.inp OK ( 2.96 sec) C_tersoff.inp OK ( 1.66 sec) SiH_tersoff.inp OK ( 1.06 sec) ethene_colv1_g.inp OK ( 2.28 sec) ethene_colv2_g.inp OK ( 2.57 sec) nh3-meta-1_g.inp OK ( 2.47 sec) water_3_ddist_g.inp OK ( 3.18 sec) water_3_dist_g.inp OK ( 2.94 sec) water_3_dist_centers.inp OK ( 3.02 sec) water_3_dist_centers2.inp OK ( 3.11 sec) water_3_dist_centers3.inp OK ( 3.10 sec) cubane_15.inp OK ( 1.98 sec) cubane_0.inp OK ( 2.05 sec) cf_genpot_debug.inp OK ( 1.28 sec) uo2_buckmorse_nve.inp OK ( 4.48 sec) water_3_dist_xyz.inp OK ( 2.95 sec) argon_ext.inp OK ( 1.90 sec) extern_pot-test-01.inp OK ( 1.03 sec) extern_pot-test-02.inp OK ( 0.99 sec) extern_pot-test-03.inp OK ( 0.93 sec) siepmann_sprik_top.inp OK ( 2.41 sec) siepmann_sprik_fcc.inp OK ( 2.26 sec) siepmann_sprik_OH.inp OK ( 2.64 sec) siepmann_sprik_H3O.inp OK ( 2.87 sec) siepmann_sprik_O.inp OK ( 3.02 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/Fist/regtest-6 (142 of 301) done in 118.87 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp OK ( 18.33 sec) h2o_pbe0_admm-none_mom_s1.inp OK ( 17.59 sec) h2o_pbe0_admm-none_mom_s2.inp OK ( 23.67 sec) h2o_pbe0_admm-none_t1.inp OK ( 18.62 sec) h2o_pbe0_admm-none_mom_t2.inp OK ( 21.92 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-mom-2 (143 of 301) done in 100.12 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/Fist/regtest-5 JAC.inp OK ( 29.07 sec) JAC_us.inp OK ( 32.80 sec) JAC_gen.inp OK ( 31.55 sec) arginine.inp OK ( 1.48 sec) arginine0.inp OK ( 1.36 sec) arginine_crossC.inp OK ( 1.35 sec) water_reord.inp OK ( 2.96 sec) phenobenz.inp OK ( 1.69 sec) liquid.inp OK ( 4.44 sec) wat125.inp OK ( 2.19 sec) wat125_Tanneal.inp OK ( 2.06 sec) wat125_Tanneal_restart.inp OK ( 2.28 sec) argon_GENPOT.inp OK ( 2.19 sec) H2O-1-GENPOT.inp OK ( 1.03 sec) H2O-1-GENPOT-2.inp OK ( 1.14 sec) argon_GENPOT_fcc-ql.inp OK ( 1.82 sec) H2OFe-5_75.inp OK ( 4.61 sec) acn-2.inp OK ( 2.87 sec) H2OFe-5_75-2.inp OK ( 3.75 sec) I3.inp OK ( 1.55 sec) water_tip4p.inp OK ( 3.71 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/Fist/regtest-5 (144 of 301) done in 135.89 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp OK ( 18.82 sec) Ar_mixed_periodic_cuboidal.inp OK ( 21.78 sec) Ar_mixed_periodic_cylindrical.inp OK ( 21.49 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp OK ( 4.67 sec) Ar_neumann.inp OK ( 37.13 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-ps-implicit-1-2 (145 of 301) done in 103.89 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-hybrid-4 H2_PW_HFX.inp OK ( 4.52 sec) CH4-PBE0_TC.inp OK ( 14.84 sec) CH3-PBE0_TC.inp OK ( 13.15 sec) CH3-PBE0_TC_LRC.inp OK ( 21.00 sec) CH4-PBE0_TC_LRC.inp OK ( 17.24 sec) farming-1.inp OK ( 29.41 sec) Ne_hybrid-rcam-b3lyp_tc.inp OK ( 3.47 sec) Ne-periodic-shortrange.inp OK ( 24.68 sec) wB97X-V.inp OK ( 9.03 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-hybrid-4 (146 of 301) done in 137.32 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-gapw-3 CO.inp OK ( 9.55 sec) CO_xastpxhh.inp OK ( 25.65 sec) CO_xastpval.inp OK ( 2.91 sec) CO_xastpxhh_loclist.inp OK ( 5.58 sec) CO_xes_core1homo0.inp OK ( 12.94 sec) CO_xes_core0.5.inp OK ( 23.77 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-gapw-3 (147 of 301) done in 80.39 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp OK ( 14.70 sec) CH3-BP-MO_NO_DIAG.inp OK ( 14.39 sec) CH3-BP-NONE.inp OK ( 14.89 sec) CH3-BP-NONE_OT_OFF.inp OK ( 16.86 sec) CH3-BP-NO_CORR_GPW.inp OK ( 11.51 sec) CH3-BP-NO_CORR_GAPW.inp OK ( 17.96 sec) H2O-admm-emd.inp OK ( 11.79 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-admm-1 (148 of 301) done in 102.10 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp OK ( 10.63 sec) CH4-BP-CAUCHY_SUBSPACE.inp OK ( 9.71 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp OK ( 10.91 sec) CH4-BP-CAUCHY.inp OK ( 9.78 sec) CH4-BP-CAUCHY_OT_OFF.inp OK ( 10.80 sec) H2+-BLOCKED-PURIFY-OFF.inp OK ( 11.26 sec) H2+-BLOCKED-PURIFY-FULL.inp OK ( 11.35 sec) admm_dbcsr_thread_dist.inp OK ( 29.71 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-admm-3 (149 of 301) done in 104.15 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/Fist/regtest-5-vib wat_freq.inp OK ( 1.23 sec) wat_freq_norot.inp OK ( 1.26 sec) wat_freq_freeze.inp OK ( 1.06 sec) wat_mode_sel.inp OK ( 1.01 sec) wat_mode_sel_range.inp OK ( 1.07 sec) wat_md_vib_init.inp OK ( 0.99 sec) ethene-vib-mode-sel-int.inp OK ( 1.73 sec) N3dye_geoopt.inp OK ( 32.01 sec) N3dye_vib_bfgs.inp OK ( 7.92 sec) N3dye_vib_bfgs2.inp OK ( 3.49 sec) N3dye_vib_inv_atoms.inp OK ( 3.80 sec) N3dye_vib_restart_vec3.inp OK ( 3.91 sec) N3dye_vib_restart_vec2.inp OK ( 1.45 sec) N3dye_vib_restart_vec.inp OK ( 3.31 sec) N3dye_vib_restart_vec4.inp OK ( 1.48 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/Fist/regtest-5-vib (150 of 301) done in 65.73 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp OK ( 68.68 sec) H2O_mixed_periodic_cylindrical.inp OK ( 27.32 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-ps-implicit-2-3 (151 of 301) done in 96.01 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-kind ch2o_1.inp OK ( 2.67 sec) ch2o_2.inp OK ( 2.53 sec) ch2o_3.inp OK ( 2.60 sec) ch2o_4.inp OK ( 2.51 sec) ch2o_5.inp OK ( 2.64 sec) ch2o_6.inp OK ( 2.50 sec) ch2o_7.inp OK ( 2.54 sec) ch2o_8.inp OK ( 2.31 sec) ch2o_9.inp OK ( 2.69 sec) H2_upf.inp OK ( 18.22 sec) H2O_upf.inp OK ( 30.33 sec) CH2O_upf.inp OK ( 42.89 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-kind (152 of 301) done in 114.44 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-admm-dm CH3-BP-McWeeny.inp OK ( 16.48 sec) CH3-BP-NONE_DM.inp OK ( 13.81 sec) CH3-BP-NONE_DM_OT_OFF.inp OK ( 16.53 sec) CH4-BP-NONE_DM.inp OK ( 10.25 sec) CH4-BP-NONE_DM_OT_OFF.inp OK ( 10.48 sec) 2H2O-BLOCKED-NONE_DM.inp OK ( 8.81 sec) H2+-BLOCKED-NONE_DM.inp OK ( 10.81 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-admm-dm (153 of 301) done in 87.19 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp OK ( 14.59 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp OK ( 16.89 sec) CH3-BP-CAUCHY.inp OK ( 15.49 sec) CH3-BP-CAUCHY_OT_OFF.inp OK ( 17.05 sec) CH4-BP-MO_DIAG.inp OK ( 9.37 sec) CH4-BP-MO_NO_DIAG.inp OK ( 10.67 sec) CH4-BP-NONE.inp OK ( 9.14 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-admm-2 (154 of 301) done in 93.20 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-pexsi test_pexsi_md.inp OK ( 16.65 sec) test_pexsi.inp OK ( 9.45 sec) test_entropic_pexsi.inp OK ( 23.39 sec) rho_mixing_pexsi.inp OK ( 39.73 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-pexsi (155 of 301) done in 89.21 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-sparsity Ar-ref-1.inp OK ( 3.85 sec) Ar-ref-2.inp OK ( 4.54 sec) Ar-ref-3.inp OK ( 14.90 sec) Ar-ref-4.inp OK ( 18.77 sec) Ar-ref-5.inp OK ( 8.04 sec) Ar-ref-6.inp OK ( 9.47 sec) Ar-ref-7.inp OK ( 9.85 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-sparsity (156 of 301) done in 69.42 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-almo-1 almo-x.inp OK ( 9.42 sec) almo-guess.inp OK ( 22.82 sec) almo-scf.inp OK ( 24.50 sec) almo-d.inp OK ( 36.24 sec) almo-fullx.inp OK ( 12.57 sec) almo-fullx-then-scf.inp OK ( 17.87 sec) almo-then-wannier.inp OK ( 12.59 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-almo-1 (157 of 301) done in 136.01 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/SE/regtest-4 4ring1.inp OK ( 6.98 sec) 4ring2.inp OK ( 6.78 sec) 5ring1.inp OK ( 6.66 sec) 5ring2.inp OK ( 6.59 sec) 5ring3.inp OK ( 6.43 sec) 6ring1.inp OK ( 6.45 sec) 6ring2.inp OK ( 6.54 sec) 6ring3.inp OK ( 6.44 sec) 6ring4.inp OK ( 6.15 sec) 6ring5.inp OK ( 6.14 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/SE/regtest-4 (158 of 301) done in 65.15 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-ot-2 N3-1.inp OK ( 1.89 sec) N3-2.inp OK ( 5.71 sec) N3-3.inp OK ( 6.65 sec) N3-4.inp OK ( 5.99 sec) N3-5.inp OK ( 10.34 sec) N3-6.inp OK ( 6.08 sec) N3-7.inp OK ( 6.70 sec) N3-8.inp OK ( 4.93 sec) N3-9.inp OK ( 4.52 sec) N3-10.inp OK ( 3.71 sec) H2O-sic-ad-1.inp OK ( 2.10 sec) H2O-sic-ad-2.inp OK ( 2.52 sec) H-1.inp OK ( 1.89 sec) H-2.inp OK ( 1.62 sec) H2O-1.inp OK ( 1.51 sec) H2O.inp OK ( 4.35 sec) H2O-dist-1.inp OK ( 2.51 sec) H2O-dist-2.inp OK ( 2.68 sec) H2O-dist-3.inp OK ( 2.52 sec) H2O-dist-4.inp OK ( 2.63 sec) H2O-dist-8.inp OK ( 1.53 sec) H2_trip.inp OK ( 2.54 sec) C-sic-1.inp OK ( 4.35 sec) C-sic-2.inp OK ( 3.29 sec) C_ot.inp OK ( 1.98 sec) C_fermi.inp OK ( 2.27 sec) Al_fermi.inp OK ( 9.82 sec) H2O-plan-2.inp OK ( 4.13 sec) H2O-plan-3.inp OK ( 5.00 sec) H2O-broy.inp OK ( 2.37 sec) H2O-dist-17.inp OK ( 1.48 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-ot-2 (159 of 301) done in 119.56 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp OK ( 13.60 sec) H2O-hybrid-b3lyp_shortcut.inp OK ( 7.49 sec) H2O-hybrid-pbe0_shortcut.inp OK ( 8.66 sec) Li-hybrid-rcam-b3lyp.inp OK ( 14.89 sec) Ne-hybrid-rcam-b3lyp.inp OK ( 5.44 sec) Li-hybrid-MCY3.inp OK ( 18.78 sec) Ne-hybrid-MCY3.inp OK ( 6.96 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-hybrid-3 (160 of 301) done in 75.82 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-polar h2o_LRraman.inp OK ( 2.34 sec) h2o_LRraman_loc.inp OK ( 29.30 sec) h2o_LRraman_noort.inp OK ( 11.76 sec) H2O_md_polar.inp OK ( 39.94 sec) xTB_LRraman.inp OK ( 1.27 sec) xTB_LRraman_loc.inp OK ( 1.27 sec) h2o_LRraman_LRI.inp OK ( 4.94 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-polar (161 of 301) done in 90.82 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp OK ( 1.29 sec) UO2-2x2x2-coord-scaled-3.inp OK ( 1.28 sec) UO2-2x2x2-binary_restart-1.inp OK ( 1.64 sec) UO2-2x2x2-binary_restart-2.inp OK ( 1.68 sec) UO2-2x2x2-binary_restart-3.inp OK ( 1.62 sec) UO2-2x2x2-binary_restart-4.inp OK ( 1.69 sec) UO2-2x2x2-binary_restart-cs-1.inp OK ( 1.65 sec) UO2-2x2x2-binary_restart-cs-2.inp OK ( 1.75 sec) UO2-2x2x2-binary_restart-cs-3.inp OK ( 1.82 sec) UO2-2x2x2-binary_restart-cs-4.inp OK ( 2.23 sec) UO2-2x2x2-binary_restart-scaled-1.inp OK ( 1.57 sec) UO2-2x2x2-binary_restart-scaled-2.inp OK ( 1.56 sec) UO2-2x2x2-binary_restart-scaled-3.inp OK ( 1.71 sec) UO2-2x2x2-binary_restart-scaled-4.inp OK ( 1.94 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp OK ( 1.79 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp OK ( 1.79 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp OK ( 1.97 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp OK ( 1.94 sec) UO2-switch2binary_restart-1.inp OK ( 1.77 sec) UO2-switch2binary_restart-2.inp OK ( 2.27 sec) UO2-switch2binary_restart-3.inp OK ( 2.03 sec) UO2-2x2x2-binary_restart-cs-5.inp OK ( 2.20 sec) UO2-2x2x2-binary_restart-cs-6.inp OK ( 2.02 sec) UO2-2x2x2-binary_restart-cs-7.inp OK ( 2.75 sec) UO2-2x2x2-binary_restart-cs-8.inp OK ( 3.01 sec) UO2-2x2x2-non-harm-cs.inp OK ( 4.11 sec) UO2-2x2x2-genpot_units.inp OK ( 1.87 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp OK ( 1.71 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp OK ( 2.38 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp OK ( 1.75 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp OK ( 3.04 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp OK ( 1.52 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp OK ( 2.17 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp OK ( 1.98 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp OK ( 2.78 sec) UO2-2x2x2-cascade-1.inp OK ( 4.50 sec) UO2-2x2x2-nocs2cs-nve-1.inp OK ( 1.58 sec) UO2-2x2x2-nocs2cs-nve-2.inp OK ( 1.79 sec) UO2-2x2x2-nocs2cs-nve-3.inp OK ( 1.56 sec) UO2-2x2x2-nocs2cs-nvt-1.inp OK ( 1.60 sec) UO2-2x2x2-nocs2cs-nvt-2.inp OK ( 1.78 sec) UO2-2x2x2-nocs2cs-nvt-3.inp OK ( 1.67 sec) UO2-2x2x2-nocs2cs-npt-1.inp OK ( 1.35 sec) UO2-2x2x2-nocs2cs-npt-2.inp OK ( 1.69 sec) UO2-2x2x2-nocs2cs-npt-3.inp OK ( 1.67 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp OK ( 1.52 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp OK ( 1.80 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp OK ( 1.57 sec) UO2-2x2x2-geo_opt-bfgs.inp OK ( 1.88 sec) UO2-2x2x2-geo_opt-cg.inp OK ( 1.33 sec) UO2-2x2x2-geo_opt-lbfgs.inp OK ( 1.40 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp OK ( 2.73 sec) UO2-2x2x2-cs-geo_opt-cg.inp OK ( 1.40 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp OK ( 1.47 sec) UO2-4x4x4-fixd.inp OK ( 3.93 sec) UO2-4x4x4-cs-fixd.inp OK ( 5.09 sec) UO2-4x4x4-cs-fixd-restart.inp OK ( 5.34 sec) UO2-4x4x4-cs-fixd-nvt.inp OK ( 6.03 sec) UO2-4x4x4-cs-fixd-npt.inp OK ( 4.85 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/Fist/regtest-7-2 (162 of 301) done in 129.82 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-hfx-block H2-block-01.inp OK ( 42.33 sec) H2-block-02.inp OK ( 43.89 sec) H2-block-03.inp OK ( 41.85 sec) H2-block-04.inp OK ( 44.23 sec) H2-block-05.inp OK ( 11.10 sec) H2-block-06.inp OK ( 102.00 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-hfx-block (163 of 301) done in 285.39 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-md-extrap extrap-1.inp OK ( 4.39 sec) extrap-2.inp OK ( 4.70 sec) extrap-3.inp OK ( 4.77 sec) extrap-4.inp OK ( 5.04 sec) extrap-5.inp OK ( 4.77 sec) extrap-6.inp OK ( 4.36 sec) extrap-7.inp OK ( 5.31 sec) extrap-8.inp OK ( 4.17 sec) extrap-9.inp OK ( 5.43 sec) extrap-10.inp OK ( 4.72 sec) extrap-1-far.inp OK ( 4.42 sec) extrap-2-far.inp OK ( 4.40 sec) extrap-3-far.inp OK ( 4.22 sec) extrap-4-far.inp OK ( 4.17 sec) extrap-5-far.inp OK ( 4.21 sec) extrap-6-far.inp OK ( 4.40 sec) extrap-7-far.inp OK ( 5.07 sec) extrap-8-far.inp OK ( 4.31 sec) extrap-9-far.inp OK ( 5.42 sec) extrap-10-far.inp OK ( 4.38 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-md-extrap (164 of 301) done in 92.66 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-rtp-2 H2-emd_CN.inp OK ( 4.01 sec) H2-emd_EM.inp OK ( 4.88 sec) H2-emd_ETRS_PADE.inp OK ( 4.09 sec) H2-rtp_CN.inp OK ( 3.83 sec) H2-rtp_ETRS_PADE.inp OK ( 3.64 sec) H2-emd_restart.inp OK ( 4.25 sec) H2-emd_restart-1.inp OK ( 2.48 sec) H2-rtp_restart.inp OK ( 3.99 sec) H2-rtp_restart-1.inp OK ( 2.18 sec) H2-rtp-efield.inp OK ( 5.54 sec) H2-emd-efield.inp OK ( 7.24 sec) H2-emd-efield-ramp.inp OK ( 7.17 sec) H2-emd-efield-custom.inp OK ( 6.76 sec) H2-rtp_ETRS_ARNOLDI.inp OK ( 3.75 sec) H2-emd_ETRS_ARNOLDI.inp OK ( 11.07 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-rtp-2 (165 of 301) done in 74.91 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-gpw-2-2 H2O-meta_kinds.inp OK ( 11.67 sec) H2O-meta.inp OK ( 11.60 sec) H2O-meta_res0.inp OK ( 5.80 sec) H2O-meta_res1.inp OK ( 3.75 sec) H2O-meta_res2.inp OK ( 7.82 sec) H2O-meta_res3.inp OK ( 7.87 sec) H2O-tpss.inp OK ( 6.79 sec) H2O-tpss_new.inp OK ( 6.18 sec) farming.inp OK ( 9.74 sec) H2O-meta_coord.inp OK ( 12.66 sec) H2O-meta_coord_1.inp OK ( 7.66 sec) H2O-meta_coord_2.inp OK ( 8.10 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-gpw-2-2 (166 of 301) done in 99.64 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp OK ( 1.64 sec) H2O-qmmm-gauss-14-geep-3.inp OK ( 1.54 sec) H2O-qmmm-gauss-14-geep-4.inp OK ( 1.67 sec) H2O-qmmm-gauss-14-geep-5.inp OK ( 1.65 sec) H2O-qmmm-gauss-14-geep-6.inp OK ( 1.55 sec) H2O-qmmm-gauss-14-geep-7.inp OK ( 1.55 sec) H2O-qmmm-gauss-14-geep-8.inp OK ( 1.64 sec) H2O-qmmm-gauss-14-geep-9.inp OK ( 1.63 sec) H2O-qmmm-gauss-14-geep-10.inp OK ( 1.64 sec) H2O-qmmm-gauss-14-geep-11.inp OK ( 1.54 sec) H2O-qmmm-gauss-14-geep-12.inp OK ( 1.74 sec) H2O-qmmm-gauss-14-geep-13.inp OK ( 1.78 sec) H2O-qmmm-gauss-14-geep-14.inp OK ( 2.04 sec) H2O-qmmm-gauss-14-geep-15.inp OK ( 4.30 sec) H2O-qmmm-gauss-14-geep-16.inp OK ( 4.31 sec) H2O-qmmm-gauss-14-geep-17.inp OK ( 4.42 sec) H2O-qmmm-gauss-14-geep-18.inp OK ( 5.37 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QMMM/QS/regtest-2-erf (167 of 301) done in 40.01 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp OK ( 2.15 sec) H2O-32-dftb-ls-8.inp OK ( 1.99 sec) H2O-32-dftb-trs4-dyn.inp OK ( 1.64 sec) H2_curvy-1.inp OK ( 6.25 sec) H2_curvy-2.inp OK ( 16.55 sec) H2_curvy-3.inp OK ( 6.91 sec) H2O-chebyshev-01.inp OK ( 4.30 sec) H2O-ewindow-01.inp OK ( 15.73 sec) H2O-dft-ecube.inp OK ( 12.29 sec) H2O-dipole.inp OK ( 9.03 sec) H2O-restart-write.inp OK ( 9.99 sec) H2O-restart-read.inp OK ( 4.28 sec) H2O-restart-read-curvy.inp OK ( 6.05 sec) H2O-curvy-prop.inp OK ( 10.39 sec) H2O-dftb-tc2-1.inp OK ( 1.85 sec) H2O-dftb-tc2-2.inp OK ( 1.94 sec) ch4_DIIS-TRS4.inp OK ( 2.95 sec) cho_DIIS-TRS4.inp OK ( 4.67 sec) C_TRS4.inp OK ( 121.58 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-dm-ls-scf-3 (168 of 301) done in 240.57 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/LIBTEST test_01.inp OK ( 12.63 sec) test_02.inp OK ( 4.57 sec) test_pw.inp OK ( 1.21 sec) test_pw_02.inp OK ( 0.90 sec) test_pw_03.inp OK ( 0.87 sec) test_pw_04.inp OK ( 3.12 sec) test_pw_05.inp OK ( 0.91 sec) test_cp_fm_gemm_01.inp OK ( 0.97 sec) test_cp_fm_gemm_02.inp OK ( 1.57 sec) eig.inp OK ( 0.85 sec) dbcsr_mm_blas.inp OK ( 0.89 sec) dbcsr_multistack.inp OK ( 1.11 sec) dbcsr_types.inp OK ( 1.20 sec) dbcsr_blocks_01.inp OK ( 1.25 sec) dbcsr_blocks_02.inp OK ( 1.25 sec) dbcsr_blocks_03.inp OK ( 1.13 sec) dbcsr_blocks_04.inp OK ( 1.20 sec) dbcsr_blocks_05.inp OK ( 1.33 sec) dbcsr_types_01.inp OK ( 1.14 sec) dbcsr_types_02.inp OK ( 1.19 sec) dbcsr_types_03.inp OK ( 1.04 sec) dbcsr_types_04.inp OK ( 1.07 sec) dbcsr_types_05.inp OK ( 1.12 sec) dbcsr_io_1.inp OK ( 0.95 sec) dbcsr_order_N.inp OK ( 11.34 sec) test_eri_mme_accuracy.inp OK ( 8.19 sec) test_eri_mme_accuracy_longrange.inp OK ( 7.97 sec) test_eri_mme_accuracy_yukawa.inp OK ( 7.40 sec) test_eri_mme_performance.inp OK ( 10.23 sec) test_minimax.inp OK ( 1.85 sec) test_shg_integrals_01.inp OK ( 12.82 sec) test_shg_integrals_02.inp OK ( 2.71 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/LIBTEST (169 of 301) done in 105.96 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/Fist/regtest-3 silicon_cluster.inp OK ( 1.06 sec) silicon_cluster_2.inp OK ( 1.29 sec) silicon_cluster_3.inp OK ( 1.10 sec) silicon_cluster_4.inp OK ( 1.79 sec) silicon_cluster_5.inp OK ( 1.21 sec) silicon_cluster_6.inp OK ( 1.28 sec) al2o3.inp OK ( 6.45 sec) al2o3-res.inp OK ( 9.30 sec) nh3_4x6.inp OK ( 1.68 sec) nh3_4x6_npt.inp OK ( 1.80 sec) nh3_dist.inp OK ( 2.04 sec) nh3_dist_npt.inp OK ( 2.10 sec) cu_eam_0.inp OK ( 1.30 sec) cu_eam_1.inp OK ( 1.35 sec) cu_eam_2.inp OK ( 1.32 sec) cu_eam_3.inp OK ( 4.52 sec) NaCl.inp OK ( 2.66 sec) NaCl-H2O.inp OK ( 1.71 sec) water_2_TS.inp OK ( 8.75 sec) water_2_TS_CG.inp OK ( 19.43 sec) argon.inp OK ( 3.51 sec) 2d_pot.inp OK ( 1.04 sec) ace_ala_nme.inp OK ( 1.69 sec) ace_ala_nme-ambconn.inp OK ( 1.69 sec) ace_ala_nme-amber.inp OK ( 1.04 sec) agpt.inp OK ( 1.98 sec) flibe_nopol.inp OK ( 1.14 sec) fli_nopol_small1.inp OK ( 0.92 sec) fli_nopol_small2.inp OK ( 0.91 sec) fli_nopol_small3.inp OK ( 0.94 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/Fist/regtest-3 (170 of 301) done in 87.00 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-hfx-stress ch3-admm.inp OK ( 22.09 sec) ch3.inp OK ( 29.55 sec) ch4-admm.inp OK ( 24.94 sec) h2o.inp OK ( 18.27 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-hfx-stress (171 of 301) done in 94.84 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-almo-trustr BN-cg.inp OK ( 33.05 sec) FHchain-dogleg.inp OK ( 75.28 sec) water-ionic-md-cauchy.inp OK ( 14.34 sec) ice-block-diag-trustr.inp OK ( 54.25 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-almo-trustr (172 of 301) done in 176.92 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-nmr-5 h2o-gapw-1.inp OK ( 7.58 sec) h2o-gapw-3.inp OK ( 7.49 sec) h2o-gapw-4.inp OK ( 5.10 sec) o2-gapw-uks-1.inp OK ( 16.89 sec) o2-gapw-uks-3.inp OK ( 17.36 sec) o2-gapw-uks-4.inp OK ( 10.84 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-nmr-5 (173 of 301) done in 65.27 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-sccs-1 H2O_sccs_td_fft.inp OK ( 28.48 sec) H2O_sccs_td_cd5_fg.inp OK ( 33.83 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-sccs-1 (174 of 301) done in 62.31 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-dm-ls-scf-1 H2-big-1.inp OK ( 4.81 sec) H2-big-2.inp OK ( 4.94 sec) H2-big-3.inp OK ( 4.70 sec) H2-big-4.inp OK ( 4.79 sec) H2-big-5.inp OK ( 2.53 sec) H2-big-6.inp OK ( 2.30 sec) H2-big-7.inp OK ( 7.86 sec) H2-big-8.inp OK ( 7.85 sec) H2-big-9.inp OK ( 4.52 sec) H2-big-10.inp OK ( 17.65 sec) H2-big-11.inp OK ( 31.92 sec) H2-big-12.inp OK ( 4.82 sec) H2O-32-se-ls-2.inp OK ( 4.89 sec) H2-big-nimages.inp OK ( 5.01 sec) H2O-32-dftb-ls-2.inp OK ( 1.79 sec) H2O-32-dftb-ls-2-2.inp OK ( 4.09 sec) H2O-32-dftb-ls-3.inp OK ( 1.79 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-dm-ls-scf-1 (175 of 301) done in 116.25 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp OK ( 26.64 sec) H2O_sccs_td_cd5_geo_opt.inp OK ( 33.78 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-sccs-3 (176 of 301) done in 60.42 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp OK ( 15.63 sec) RI_laplace_MP2_CH3.inp OK ( 17.70 sec) RI_laplace_MP2_CH3_svd.inp OK ( 19.37 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-ri-laplace-mp2 (177 of 301) done in 52.70 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp OK ( 12.13 sec) CH_BeckeRoussel_R_1.0.inp OK ( 12.49 sec) H2O_BeckeRoussel_R_0.0.inp OK ( 3.78 sec) H2O_BeckeRoussel_R_1.0.inp OK ( 3.38 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp OK ( 1.71 sec) CH_LDA_HOLE_T_C_LR_1.0.inp OK ( 5.62 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp OK ( 3.00 sec) CH_PBE_HOLE_T_C_LR_1.0.inp OK ( 10.66 sec) CH_GV09_1.0.inp OK ( 17.31 sec) H2O_GV09_1.0.inp OK ( 21.36 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-hole-funct (178 of 301) done in 91.43 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp OK ( 3.30 sec) C4H10-qmmm-gauss-1.inp OK ( 2.42 sec) C4H10-qmmm-gauss-2.inp OK ( 2.81 sec) C4H10-qmmm-gauss-3.inp OK ( 4.65 sec) C4H10-qmmm-gauss-4.inp OK ( 4.66 sec) C4H10-qmmm-gauss-5.inp OK ( 4.80 sec) C4H10-qmmm-gauss-6.inp OK ( 4.77 sec) C4H10-qmmm-gauss-7.inp OK ( 4.60 sec) C4H10-qmmm-gauss-9.inp OK ( 2.80 sec) C4H10-qmmm-gauss-10.inp OK ( 3.18 sec) C4H10-qmmm-gauss-11.inp OK ( 5.85 sec) C11H24-qmmm-gauss-0.inp OK ( 5.69 sec) sio2-qmmm-gauss-1.inp OK ( 6.20 sec) sio2-qmmm-gauss-2.inp OK ( 6.23 sec) sio2-qmmm-gauss-3.inp OK ( 3.59 sec) constr.inp OK ( 10.10 sec) C4H10-qmmm-gauss-12.inp OK ( 4.51 sec) constr_hb_mm.inp OK ( 7.40 sec) constr_hb_qm.inp OK ( 7.09 sec) water_3_dist.inp OK ( 3.49 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QMMM/QS/regtest-3 (179 of 301) done in 98.14 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-tddfpt H2O_tddfpt-s-1.inp OK ( 3.79 sec) H2O_tddfpt-t-1.inp OK ( 3.45 sec) NO_tddfpt-s-1.inp OK ( 14.92 sec) NO_tddfpt-t-1.inp OK ( 15.61 sec) H2O_tddfpt-s-2.inp OK ( 4.15 sec) H2O_tddfpt-t-2.inp OK ( 4.08 sec) NO_tddfpt-t-2.inp OK ( 15.97 sec) H2O_tddfpt-s-3.inp OK ( 3.96 sec) H2O_tddfpt-t-3.inp OK ( 4.16 sec) NO_tddfpt-s-3.inp OK ( 9.29 sec) NO_tddfpt-t-3.inp OK ( 15.00 sec) H2O_tddfpt_NTO.inp OK ( 6.48 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-tddfpt (180 of 301) done in 100.85 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp OK ( 1.64 sec) H2O-qmmm-gauss-14-geep-3.inp OK ( 1.84 sec) H2O-qmmm-gauss-14-geep-4.inp OK ( 1.65 sec) H2O-qmmm-gauss-14-geep-5.inp OK ( 1.76 sec) H2O-qmmm-gauss-14-geep-6.inp OK ( 1.65 sec) H2O-qmmm-gauss-14-geep-7.inp OK ( 1.65 sec) H2O-qmmm-gauss-14-geep-8.inp OK ( 1.67 sec) H2O-qmmm-gauss-14-geep-9.inp OK ( 1.67 sec) H2O-qmmm-gauss-14-geep-10.inp OK ( 1.58 sec) H2O-qmmm-gauss-14-geep-11.inp OK ( 1.61 sec) H2O-qmmm-gauss-14-geep-12.inp OK ( 1.69 sec) H2O-qmmm-gauss-14-geep-13.inp OK ( 1.71 sec) H2O-qmmm-gauss-14-geep-14.inp OK ( 1.74 sec) H2O-qmmm-gauss-14-geep-15.inp OK ( 1.84 sec) H2O-qmmm-gauss-14-geep-16.inp OK ( 2.04 sec) H2O-qmmm-gauss-14-geep-17.inp OK ( 2.29 sec) H2O-qmmm-gauss-14-geep-18.inp OK ( 9.16 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QMMM/QS/regtest-2-swave (181 of 301) done in 37.19 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-gpw-5 si8_pmix.inp OK ( 14.74 sec) si8_kerker.inp OK ( 13.24 sec) si8_pulay.inp OK ( 13.73 sec) si8_broy.inp OK ( 14.50 sec) si8_pulay_md.inp OK ( 64.28 sec) si8_pulay_skip.inp OK ( 24.37 sec) si8_pulay_reduce.inp OK ( 15.03 sec) si8_pulay_restore.inp OK ( 15.16 sec) si8_pulay_inverse.inp OK ( 14.47 sec) si8_pulay_inv_dbcsr.inp OK ( 14.76 sec) si8_pulay_off.inp OK ( 14.54 sec) si8_pmix_nosmear_mocubes.inp OK ( 14.44 sec) si8_pulay_mocubes.inp OK ( 15.23 sec) si7c_kerker_test4.inp OK ( 15.11 sec) si7c_kerker_test4_nopmix.inp OK ( 15.49 sec) si7c_pulay_gapw.inp OK ( 20.94 sec) si7c_broy_gapw.inp OK ( 24.22 sec) si7c_broy_gapw_a04_atomic.inp OK ( 27.94 sec) si7c_broy_gapw_a04_restart.inp OK ( 5.91 sec) si7c_broy_gapw_a04_nopmix.inp OK ( 28.01 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-gpw-5 (182 of 301) done in 386.11 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/Fist/regtest-1-3 TNF2.inp OK ( 1.59 sec) TNF2_OPLS.inp OK ( 1.97 sec) H+.inp OK ( 1.79 sec) ef.inp OK ( 0.85 sec) h2o-32-g3x3-mult.inp OK ( 1.25 sec) 1atom_multipole.inp OK ( 1.04 sec) multipole_charge.inp OK ( 0.90 sec) multipole_charge_check.inp OK ( 0.94 sec) multipole_charge2.inp OK ( 0.93 sec) multipole_charge3.inp OK ( 0.95 sec) multipole_charge_dipole.inp OK ( 0.90 sec) multipole_charge_quadrupole.inp OK ( 0.88 sec) multipole_dipole.inp OK ( 0.98 sec) multipole_dipole_quadrupole.inp OK ( 1.06 sec) multipole_quadrupole.inp OK ( 0.85 sec) multipole_zero.inp OK ( 0.93 sec) deca_ala_include.inp OK ( 3.74 sec) multipole_ch_dip.dbg_f.inp OK ( 4.36 sec) multipole_ch_dip.dbg_f_real.inp OK ( 3.76 sec) multipole_ch_dip.dbg_f_rec.inp OK ( 7.11 sec) multipole_ch_dip_qu.dbg_f.inp OK ( 3.81 sec) multipole_ch_qu.dbg_f.inp OK ( 3.64 sec) multipole_ch_qu.dbg_f_real.inp OK ( 18.13 sec) multipole_ch_qu.dbg_f_rec.inp OK ( 11.65 sec) multipole_charge.dbg_f.inp OK ( 1.21 sec) multipole_charge.dbg_f_real.inp OK ( 2.43 sec) multipole_charge.dbg_f_rec.inp OK ( 1.29 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/Fist/regtest-1-3 (183 of 301) done in 78.96 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-nonortho graphite.inp OK ( 5.68 sec) graphite2.inp OK ( 5.63 sec) graphite3.inp OK ( 5.45 sec) graphite-stm.inp OK ( 51.41 sec) graphite-lumo.inp OK ( 12.14 sec) graph_b111.inp OK ( 90.49 sec) graph_b111_gapw.inp OK ( 106.35 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-nonortho (184 of 301) done in 277.15 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/NNP/regtest-1 H2O-64_NNP_MD.inp OK ( 10.08 sec) H2O_C-NNP_MD.inp OK ( 1.54 sec) H2O-64_C-NNP_MD.inp OK ( 13.06 sec) H2O-64_C-NNP_MD-NpT-numeric.inp OK ( 44.09 sec) H2O-64_C-NNP_biased_MD.inp OK ( 13.80 sec) H2O-64_C-NNP_biased_MD_restart.inp OK ( 12.77 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/NNP/regtest-1 (185 of 301) done in 95.34 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-cdft-4-3 HeH-noconstraint.inp OK ( 4.93 sec) HeH-cdft-newton-fd1.inp OK ( 15.73 sec) HeH-cdft-md-newton-1-1.inp OK ( 9.26 sec) HeH-cdft-md-broyden-5-1.inp OK ( 11.73 sec) HeH-cdft-md-broyden-5-5.inp OK ( 11.71 sec) HeH-mixed-cdft-md-newton-1-1.inp OK ( 11.97 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-cdft-4-3 (186 of 301) done in 65.34 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-cdft-3 HeH-noconstraint.inp OK ( 4.88 sec) HeH-cdft-state-1.inp OK ( 6.18 sec) HeH-cdft-state-2.inp OK ( 6.63 sec) HeH-mixed-cdft-1.inp OK ( 1.99 sec) HeH-mixed-cdft-2.inp OK ( 1.98 sec) HeH-mixed-cdft-3.inp OK ( 2.07 sec) HeH-mixed-cdft-11.inp OK ( 2.04 sec) HeH-mixed-cdft-4.inp OK ( 2.41 sec) HeH-mixed-cdft-5.inp OK ( 2.49 sec) HeH-mixed-cdft-6.inp OK ( 5.80 sec) HeH-mixed-cdft-7.inp OK ( 5.60 sec) HeH-mixed-cdft-12.inp OK ( 1.92 sec) HeH-mixed-cdft-8.inp OK ( 2.48 sec) HeH-mixed-cdft-9.inp OK ( 2.93 sec) HeH-mixed-cdft-10.inp OK ( 8.54 sec) HeH-mixed-cdft-13.inp OK ( 2.54 sec) HeH-mixed-cdft-14.inp OK ( 3.26 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-cdft-3 (187 of 301) done in 63.73 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-bs cu2cl6_m1_std.inp OK ( 34.46 sec) cu2cl6_m3_std.inp OK ( 34.34 sec) cu2cl6_m1_clp6cud9.inp OK ( 34.16 sec) cu2cl6_m3_clp6cud9.inp OK ( 33.72 sec) o2.inp OK ( 26.42 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-bs (188 of 301) done in 163.10 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp OK ( 19.52 sec) RI_laplace_cubic_MP2_CH3.inp OK ( 24.12 sec) RI_laplace_cubic_MP2_CH3_svd.inp OK ( 23.21 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-ri-laplace-mp2-cubic (189 of 301) done in 66.85 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/Fist/regtest-1-2 water_3.inp OK ( 2.91 sec) water_3_g3x3.inp OK ( 2.98 sec) water_3_dist.inp OK ( 2.89 sec) water32_hbonds_2.inp OK ( 1.41 sec) water_hbonds_dist.inp OK ( 2.98 sec) ethene.inp OK ( 1.63 sec) butane.inp OK ( 2.98 sec) deca_ala.inp OK ( 3.58 sec) deca_ala2.inp OK ( 1.74 sec) deca_ala2_xyz.inp OK ( 2.34 sec) deca_ala2_xyz_pdb.inp OK ( 1.80 sec) deca_ala3.inp OK ( 1.57 sec) deca_ala_reftraj.inp OK ( 1.54 sec) deca_ala4.inp OK ( 1.64 sec) deca_ala_reftraj2.inp OK ( 1.47 sec) deca_ala_reftraj3.inp OK ( 1.19 sec) deca_ala5.inp OK ( 1.60 sec) h2po4.inp OK ( 7.87 sec) multi_psf.inp OK ( 12.17 sec) multi_frag.inp OK ( 9.03 sec) multi_frag_check.inp OK ( 6.23 sec) deca_ala_intern.inp OK ( 1.15 sec) water_intern.inp OK ( 0.96 sec) argon_msst.inp OK ( 1.04 sec) argon_msst_damped.inp OK ( 1.23 sec) h2.inp OK ( 0.88 sec) h2_parse.inp OK ( 0.82 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/Fist/regtest-1-2 (190 of 301) done in 77.64 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/Fist/regtest-4 acn.inp OK ( 3.78 sec) nh3-meta-1.inp OK ( 2.26 sec) nh3-meta-ref.inp OK ( 1.25 sec) nh3-meta-ref2.inp OK ( 1.05 sec) nh3-meta-2.inp OK ( 2.23 sec) ethene_colv0.inp OK ( 2.52 sec) ethene_colv1.inp OK ( 2.32 sec) ethene_colv1_npt.inp OK ( 2.54 sec) ethene_colv2.inp OK ( 2.27 sec) ethene_colv2_npt.inp OK ( 2.32 sec) H2O-32_SPME_fp.inp OK ( 2.58 sec) H2O-restraint.inp OK ( 0.93 sec) ethene-restraint.inp OK ( 1.26 sec) ethene-restraint2.inp OK ( 1.41 sec) ethene-no-restraint.inp OK ( 1.40 sec) ethene-ck-restraint.inp OK ( 1.42 sec) H2O-restraint_3x3.inp OK ( 0.94 sec) nh3-restraint4x6.inp OK ( 1.37 sec) nh3-restraint-fixd.inp OK ( 1.37 sec) loop.inp OK ( 1.76 sec) pentadiene.inp OK ( 1.17 sec) cyhex.inp OK ( 1.39 sec) cycbut.inp OK ( 1.31 sec) H2O-1.inp OK ( 1.01 sec) H2O-2-mul0.inp OK ( 0.99 sec) H2O-2-ovwr.inp OK ( 1.11 sec) H2O-2-multi.inp OK ( 1.01 sec) H2O-2-multi-pw.inp OK ( 1.01 sec) h2o2_amber.inp OK ( 1.15 sec) gly_amber.inp OK ( 1.15 sec) mol_amber.inp OK ( 1.06 sec) acn_respa.inp OK ( 5.28 sec) nh3-restraint-fixd-2.inp OK ( 1.29 sec) nh3_wat-restraint-fixd-3.inp OK ( 1.69 sec) nh3_wat-restraint-fixd-4.inp OK ( 1.53 sec) nh3_bfgs.inp OK ( 1.42 sec) nh3_bfgs_r.inp OK ( 1.31 sec) ethene_colv1_growth.inp OK ( 2.46 sec) ethene_colv1_growth_lim.inp OK ( 2.33 sec) H2O-restraint_2.inp OK ( 1.22 sec) H2O-restraint_2r.inp OK ( 1.24 sec) nh3-meta-walks_1.inp OK ( 2.28 sec) nh3-meta-walks_2.inp OK ( 2.38 sec) nh3-meta-walks_1r.inp OK ( 2.41 sec) nh3-meta-walks_2r.inp OK ( 2.24 sec) H2O-meta-combine.inp OK ( 1.11 sec) lewis.inp OK ( 1.50 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/Fist/regtest-4 (191 of 301) done in 81.01 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-mp2-4 H2O_NO_HFX.inp OK ( 20.89 sec) H2O_ADMM_MP2.inp OK ( 24.82 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-mp2-4 (192 of 301) done in 45.71 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp OK ( 12.59 sec) Cu-H2-qmmm-image-1-gpw.inp OK ( 12.58 sec) Cu-H2-qmmm-image-2.inp OK ( 11.78 sec) Cu-H2-qmmm-image-3.inp OK ( 18.76 sec) Cu-H2-qmmm-image-4.inp OK ( 4.98 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QMMM/QS/regtest-image (193 of 301) done in 60.69 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-gpw-7 si8_pmix_otdiag.inp OK ( 16.12 sec) si8_broy_kry.inp OK ( 21.63 sec) si8_broy_kry_r.inp OK ( 52.01 sec) H2O-meta-mindisp.inp OK ( 11.24 sec) H2O-meta-mindisp2.inp OK ( 13.39 sec) si8_broy_lsd.inp OK ( 27.38 sec) md-01.inp OK ( 13.99 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-gpw-7 (194 of 301) done in 155.75 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp OK ( 5.26 sec) H2O-VIB-MS-INT-2.inp OK ( 5.14 sec) vib-mixed.inp OK ( 10.70 sec) dip-mixed.inp OK ( 3.09 sec) vib-int-mixed.inp OK ( 48.64 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-ot-1-vib (195 of 301) done in 72.83 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-mp2-2 Ne2.inp OK ( 45.56 sec) H2O-02.inp OK ( 22.37 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-mp2-2 (196 of 301) done in 67.93 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp OK ( 7.33 sec) C11H24-qmmmgapw-gauss-0.inp OK ( 7.81 sec) H2O-qmmm-gapw-fdbg.inp OK ( 25.09 sec) H2O-qmmm-hfx.inp OK ( 12.21 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QMMM/QS/regtest-gapw (197 of 301) done in 52.45 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp OK ( 76.21 sec) si8_noort_broy_wc_jacobi_ene2.inp OK ( 72.43 sec) si8_noort_broy_wc_jacobi_ene1.inp OK ( 76.58 sec) si8_noort_broy_wc_direct_ene.inp OK ( 74.81 sec) si8_lsd_broy_stm.inp OK ( 19.64 sec) si8_lsd_broy_wc_ene.inp OK ( 15.04 sec) si8_lsd_broy_wc.inp OK ( 15.24 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-gpw-6-2 (198 of 301) done in 349.95 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-mp2-3 H2O-03.inp OK ( 15.42 sec) CH3_GPW.inp OK ( 25.74 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-mp2-3 (199 of 301) done in 41.16 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-stress LiH-stress-lda-rks.inp OK ( 10.68 sec) LiH-stress-lda-uks.inp OK ( 12.86 sec) LiH-stress-pbe-rks.inp OK ( 14.11 sec) LiH-stress-pbe-uks.inp OK ( 18.21 sec) SiC-stress-pbe-nlcc.inp OK ( 12.00 sec) SiC-stress-tpss.inp OK ( 79.40 sec) LiH-stress-pbe-uks-vdW.inp OK ( 18.78 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-stress (200 of 301) done in 166.05 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-gpw-6-4 c8_kerker_gapw.inp OK ( 6.11 sec) c8_broy.inp OK ( 7.50 sec) c8_broy_gop.inp OK ( 14.58 sec) c8_broy_gapw.inp OK ( 9.82 sec) c8_broy_gapw_gop.inp OK ( 22.82 sec) Ne_nlcc_md.inp OK ( 12.49 sec) c8_broy_elpa.inp OK ( 7.45 sec) Ne_GAPW_nlcc_md.inp OK ( 11.25 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-gpw-6-4 (201 of 301) done in 92.02 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/Fist/regtest-2 H2O-32_ewald.inp OK ( 1.64 sec) H2O-32_PME.inp OK ( 1.61 sec) H2O-32_SPME.inp OK ( 1.47 sec) H2O-32_SPME_avg2.inp OK ( 1.05 sec) H2O-32_SPME_res_1.inp OK ( 1.00 sec) H2O-32_SPME_res_2.inp OK ( 1.15 sec) H2O-32_SPME_res_3.inp OK ( 1.32 sec) H2O-32_SPME_res_4.inp OK ( 1.08 sec) H2O-32_NPT.inp OK ( 1.44 sec) H2O-32_NPT_res_1.inp OK ( 1.04 sec) H2O-32_NPT_res_2.inp OK ( 1.56 sec) H2O-32_NPT_res_3.inp OK ( 1.24 sec) H2O-32_NPT_res_4.inp OK ( 1.52 sec) H2O-32_NPT_res_5.inp OK ( 1.36 sec) water_IPBV.inp OK ( 8.09 sec) water_IPBV_flex.inp OK ( 7.67 sec) sod.inp OK ( 1.28 sec) sod2.inp OK ( 1.30 sec) H2O-32_SPME_fixed.inp OK ( 2.82 sec) H2O-32_SPME_fixed_mol.inp OK ( 2.69 sec) nacl_wat.inp OK ( 12.63 sec) H2O-ST_debug.inp OK ( 8.50 sec) H2O-32_SPME_fixed_clv.inp OK ( 1.78 sec) H2O-32_SPME_fixed_cross_clv.inp OK ( 1.64 sec) H2O_cs_intra_debug.inp OK ( 8.92 sec) H2O_cs_intra_debug.inp OK ( 9.46 sec) H2O_cs_intra_geo_opt.inp OK ( 2.55 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/Fist/regtest-2 (202 of 301) done in 87.81 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-chi-1 H2O-chi-gpw-1.inp OK ( 7.62 sec) H2O-chi-gpw-2.inp OK ( 7.22 sec) O2-uks-chi-gpw-1.inp OK ( 17.35 sec) O2-uks-chi-gpw-2.inp OK ( 17.84 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-chi-1 (203 of 301) done in 50.03 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp OK ( 2.18 sec) ace_ala_nme_pm6_01.inp OK ( 5.43 sec) ace_ala_nme_pm6_02.inp OK ( 5.77 sec) ace_ala_nme_pm6_03.inp OK ( 5.71 sec) ace_ala_nme_pm6_04.inp OK ( 3.41 sec) ace_ala_nme_pm6_05.inp OK ( 3.77 sec) ace_ala_nme_pm6_06.inp OK ( 3.69 sec) ace_ala_nme_pm6_07.inp OK ( 5.13 sec) ace_ala_nme_pm6_08.inp OK ( 5.34 sec) ace_ala_nme_pm6_09.inp OK ( 5.43 sec) ace_ala_nme_pm6_10.inp OK ( 3.78 sec) ace_ala_nme_pm6_11.inp OK ( 4.01 sec) ace_ala_nme_pm6_12.inp OK ( 3.92 sec) H2O-32-dftb-trs4.inp OK ( 1.56 sec) H2O-32-dftb-ls-5.inp OK ( 1.95 sec) H2O-32-dftb-ls-6.inp OK ( 1.89 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-dm-ls-scf-2 (204 of 301) done in 62.96 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-kp-2 Ar_1.inp OK ( 165.83 sec) Ar_2.inp OK ( 11.52 sec) Ar_3.inp OK ( 9.98 sec) Al_1_4.inp OK ( 86.05 sec) H_sym.inp OK ( 6.31 sec) cc1.inp OK ( 162.78 sec) cc2.inp OK ( 159.47 sec) C_bs.inp OK ( 17.85 sec) C_band1.inp OK ( 39.23 sec) C_band2.inp OK ( 39.86 sec) C_band3.inp OK ( 52.56 sec) ccn1.inp OK ( 56.94 sec) ccn2.inp OK ( 64.90 sec) ccn3.inp OK ( 26.18 sec) ccn4.inp OK ( 33.13 sec) cc2_lri.inp OK ( 99.25 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-kp-2 (205 of 301) done in 1031.83 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-cdft-4-2 HeH-noconstraint.inp OK ( 4.94 sec) HeH-cdft-newton-fd1backward.inp OK ( 4.57 sec) HeH-cdft-newton-fd2.inp OK ( 5.75 sec) HeH-cdft-newton-fd1central.inp OK ( 6.03 sec) HeH-cdft-newton-ls-fd2backward.inp OK ( 14.61 sec) HeH-cdft-newton-fd1backward-restjacobian.inp OK ( 3.80 sec) HeH-cdft-newton-contls-fd2backward.inp OK ( 17.42 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-cdft-4-2 (206 of 301) done in 57.12 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp OK ( 8.42 sec) CH3-hybrid-b3lyp-lsd-g03.inp OK ( 10.57 sec) CH3-hybrid-handh-lsd.inp OK ( 10.28 sec) CH3-hybrid-handhlyp-lsd.inp OK ( 9.74 sec) CH3-hybrid-pbe0-lsd.inp OK ( 10.27 sec) NE-hybrid-HSE03-lda.inp OK ( 7.96 sec) NE-hybrid-HSE06-lda.inp OK ( 7.50 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-hybrid-2 (207 of 301) done in 64.74 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/ATOM/regtest-1 Ac.inp OK ( 1.21 sec) Ag.inp OK ( 3.41 sec) Al.inp OK ( 2.52 sec) Am.inp OK ( 4.10 sec) Ar.inp OK ( 2.42 sec) As.inp OK ( 3.24 sec) At.inp OK ( 1.23 sec) Au.inp OK ( 1.77 sec) Ba.inp OK ( 1.51 sec) Be.inp OK ( 1.13 sec) Bi.inp OK ( 4.49 sec) B.inp OK ( 2.67 sec) Bk.inp OK ( 2.73 sec) Br.inp OK ( 0.99 sec) Ca.inp OK ( 0.96 sec) Cd.inp OK ( 0.90 sec) Ce.inp OK ( 1.64 sec) Cf.inp OK ( 1.66 sec) C.inp OK ( 2.41 sec) Cl.inp OK ( 0.98 sec) Cm.inp OK ( 1.57 sec) Co.inp OK ( 2.34 sec) Cr.inp OK ( 2.40 sec) Cs.inp OK ( 3.36 sec) Cu.inp OK ( 3.75 sec) Dy.inp OK ( 2.89 sec) Er.inp OK ( 2.75 sec) Es.inp OK ( 1.03 sec) Eu.inp OK ( 2.98 sec) Fe.inp OK ( 0.94 sec) F.inp OK ( 0.89 sec) Fm.inp OK ( 2.59 sec) Fr.inp OK ( 2.70 sec) Ga.inp OK ( 1.17 sec) Gd.inp OK ( 1.54 sec) Ge.inp OK ( 3.67 sec) He.inp OK ( 0.91 sec) Hf.inp OK ( 1.15 sec) Hg.inp OK ( 4.70 sec) H.inp OK ( 0.89 sec) Ho.inp OK ( 2.83 sec) I.inp OK ( 0.87 sec) In.inp OK ( 3.26 sec) Ir.inp OK ( 2.95 sec) K.inp OK ( 1.00 sec) Kr.inp OK ( 1.25 sec) La.inp OK ( 1.37 sec) Li.inp OK ( 0.86 sec) Lr.inp OK ( 1.96 sec) Lu.inp OK ( 1.43 sec) Md.inp OK ( 1.88 sec) Mg.inp OK ( 0.91 sec) Mn.inp OK ( 1.95 sec) Mo.inp OK ( 1.03 sec) Na.inp OK ( 4.02 sec) Nb.inp OK ( 1.69 sec) Nd.inp OK ( 3.21 sec) Ne.inp OK ( 3.64 sec) Ni.inp OK ( 3.19 sec) N.inp OK ( 1.37 sec) No.inp OK ( 1.52 sec) Np.inp OK ( 1.49 sec) O.inp OK ( 1.23 sec) Os.inp OK ( 2.07 sec) Pa.inp OK ( 2.05 sec) Pb.inp OK ( 3.28 sec) Pd.inp OK ( 3.72 sec) P.inp OK ( 5.03 sec) Pm.inp OK ( 2.76 sec) Po.inp OK ( 2.39 sec) Pr.inp OK ( 1.15 sec) Pt.inp OK ( 1.32 sec) Pu.inp OK ( 3.80 sec) Ra.inp OK ( 0.97 sec) Rb.inp OK ( 1.79 sec) Re.inp OK ( 1.59 sec) Rh.inp OK ( 1.26 sec) Rn.inp OK ( 3.08 sec) Ru.inp OK ( 2.52 sec) Sb.inp OK ( 2.24 sec) Sc.inp OK ( 1.77 sec) Se.inp OK ( 3.06 sec) Si.inp OK ( 2.43 sec) S.inp OK ( 2.30 sec) Sm.inp OK ( 3.64 sec) Sn.inp OK ( 2.47 sec) Sr.inp OK ( 2.01 sec) Ta.inp OK ( 2.55 sec) Tb.inp OK ( 1.89 sec) Tc.inp OK ( 1.39 sec) Te.inp OK ( 2.92 sec) Th.inp OK ( 3.62 sec) Ti.inp OK ( 2.79 sec) Tl.inp OK ( 1.65 sec) Tm.inp OK ( 4.05 sec) U.inp OK ( 3.61 sec) V.inp OK ( 1.23 sec) W.inp OK ( 2.46 sec) Xe.inp OK ( 1.54 sec) Yb.inp OK ( 1.82 sec) Y.inp OK ( 1.52 sec) Zn.inp OK ( 1.21 sec) Zr.inp OK ( 2.07 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/ATOM/regtest-1 (208 of 301) done in 226.10 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/SE/regtest-3-3 wfn_ex1.inp OK ( 5.74 sec) wfn_ex2.inp OK ( 5.63 sec) wfn_ex3.inp OK ( 6.52 sec) wfn_ex4.inp OK ( 7.25 sec) H2O-4.inp OK ( 9.97 sec) LiH.inp OK ( 2.96 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/SE/regtest-3-3 (209 of 301) done in 38.07 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/DFTB/regtest-nonscc ch2o-1.inp OK ( 1.01 sec) ch2o-2.inp OK ( 1.12 sec) ch2o-3.inp OK ( 1.25 sec) ch2o-r.inp OK ( 1.14 sec) h2-1.inp OK ( 0.87 sec) h2-2.inp OK ( 1.01 sec) h2-3.inp OK ( 0.89 sec) h2-4.inp OK ( 1.06 sec) h2o-32_1.inp OK ( 2.10 sec) h2o-32_2.inp OK ( 2.07 sec) h2o-32_3.inp OK ( 1.80 sec) h2o-32_4.inp OK ( 5.89 sec) MoS.inp OK ( 1.74 sec) n2.inp OK ( 2.83 sec) s2.inp OK ( 1.25 sec) ch2o_atprop.inp OK ( 0.97 sec) MoS_atprop.inp OK ( 1.55 sec) h2o-32_atprop.inp OK ( 2.14 sec) co2_1.inp OK ( 0.91 sec) co2_2.inp OK ( 1.08 sec) co2_3.inp OK ( 1.03 sec) si_kp1.inp OK ( 3.27 sec) si_kp2.inp OK ( 17.68 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/DFTB/regtest-nonscc (210 of 301) done in 54.65 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp OK ( 12.20 sec) CH3_B2PLYP_allelec.inp OK ( 33.24 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-double-hybrid-3 (211 of 301) done in 45.44 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/xTB/regtest-4 H2O-32-xtb-ls-1.inp OK ( 4.45 sec) H2O-32-xtb-ls-2.inp OK ( 2.02 sec) H2O-32-xtb-ls-3.inp OK ( 2.01 sec) H2O-32-xtb-ls-4.inp OK ( 2.86 sec) H2O-32-xtb-ls-5.inp OK ( 2.58 sec) H2O-32-xtb-ls-6.inp OK ( 2.72 sec) H2O-32-xtb-ls-7.inp OK ( 2.70 sec) H2O-32-xtb-ls-8.inp OK ( 2.81 sec) H2O-xtb-tc2-1.inp OK ( 2.68 sec) H2O-xtb-tc2-2.inp OK ( 2.72 sec) H2O-32-xtb-trs4.inp OK ( 1.75 sec) H2O-32-xtb-trs4-dyn.inp OK ( 1.93 sec) h2o_vib.inp OK ( 5.41 sec) tmol.inp OK ( 1.96 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/xTB/regtest-4 (212 of 301) done in 38.61 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/NEB/regtest-4 NEB-MIXED.inp OK ( 8.96 sec) 2gly_IT-NEB-CV.inp OK ( 7.74 sec) 2gly_IT-NEB-CV-res.inp OK ( 3.51 sec) UO2-2x2x2-CI-NEB-core-shell.inp OK ( 15.03 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp OK ( 13.93 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/NEB/regtest-4 (213 of 301) done in 49.17 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-gw-ic-model IC_no_wf_update.inp OK ( 38.61 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-gw-ic-model (214 of 301) done in 38.61 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-epr-2 NO2-EPR-1.inp OK ( 23.27 sec) NO2-EPR-2.inp OK ( 8.94 sec) NO2-EPR-3.inp OK ( 11.85 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-epr-2 (215 of 301) done in 44.06 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp OK ( 17.48 sec) H2O_B2PLYP.inp OK ( 12.67 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-double-hybrid-1 (216 of 301) done in 30.15 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QMMM/xTB/regtest wdim_scc.inp OK ( 1.20 sec) wdim_nonscc.inp OK ( 1.13 sec) wdimmc_scc.inp OK ( 1.25 sec) wdimmc_nonscc.inp OK ( 1.33 sec) epc_1.inp OK ( 1.18 sec) epc_2.inp OK ( 1.16 sec) epc_3.inp OK ( 1.20 sec) epc_4.inp OK ( 1.55 sec) fdeb_1.inp OK ( 3.87 sec) fdeb_2.inp OK ( 3.95 sec) fdeb_3.inp OK ( 3.69 sec) fdeb_4.inp OK ( 4.49 sec) fdeb_5.inp OK ( 3.41 sec) fdeb_6.inp OK ( 4.76 sec) fdeb_7.inp OK ( 6.00 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QMMM/xTB/regtest (217 of 301) done in 40.18 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-gpw-9 nlcc-mix.inp OK ( 17.42 sec) C2H4_GRRM.inp OK ( 1.89 sec) h2o_GRRM.inp OK ( 5.27 sec) C2H4_frozen_GRRM.inp OK ( 1.77 sec) h2o_frozen_GRRM.inp OK ( 3.93 sec) C2H4_SCINE.inp OK ( 2.51 sec) h2o_SCINE.inp OK ( 5.06 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-gpw-9 (218 of 301) done in 37.85 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp OK ( 8.15 sec) dftd2_t1.inp OK ( 1.31 sec) dftd2_t2.inp OK ( 1.03 sec) dftd2_t3.inp OK ( 1.02 sec) dftd2_t4.inp OK ( 5.22 sec) dftd3_t1.inp OK ( 1.57 sec) dftd3_t2.inp OK ( 1.14 sec) dftd3_t3.inp OK ( 2.94 sec) dftd3src1.inp OK ( 10.17 sec) dftd3src2.inp OK ( 20.57 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-dft-vdw-corr-1 (219 of 301) done in 53.13 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-slab hbn3_1h2o_ff.inp OK ( 115.51 sec) hbn3_1h2o_ff_pyz.inp OK ( 118.01 sec) hbn3_1h2o_dipcor_ff.inp OK ( 117.17 sec) hbn3_1h2o_dipcor_ff_pyz.inp OK ( 117.61 sec) hbn3_1h2o_ff_pyz_2dps.inp OK ( 102.26 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-slab (220 of 301) done in 570.57 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/Fist/regtest-8 G87.inp OK ( 6.13 sec) G87_2.inp OK ( 6.13 sec) G96.inp OK ( 6.31 sec) G96_ei_scale.inp OK ( 6.07 sec) water.inp OK ( 3.13 sec) water_vel.inp OK ( 3.20 sec) water_2.inp OK ( 3.05 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/Fist/regtest-8 (221 of 301) done in 34.01 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-meta H2O-IP-meta.inp OK ( 42.44 sec) acid_water_meta.inp OK ( 11.36 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-meta (222 of 301) done in 53.80 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QMMM/QS/regtest-4 crys_per_qmmm.inp OK ( 7.43 sec) crys_per_qmmm_anal.inp OK ( 6.95 sec) crys_per_qmmm_spln.inp OK ( 7.28 sec) crys_per_qmmm_none.inp OK ( 4.31 sec) acn-qmmm-re.inp OK ( 2.77 sec) acn-conn-1.inp OK ( 9.69 sec) wat_nacl.inp OK ( 6.52 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QMMM/QS/regtest-4 (223 of 301) done in 44.95 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp OK ( 2.52 sec) nh3_g4x6_excl_qm.inp OK ( 2.90 sec) water_colv_excl_mm.inp OK ( 2.92 sec) water_colv_excl_qm.inp OK ( 2.55 sec) water_fixd_excl_mm.inp OK ( 2.18 sec) water_fixd_excl_qm.inp OK ( 2.72 sec) water_g3x3_excl_mm.inp OK ( 2.41 sec) water_g3x3_excl_qm.inp OK ( 2.62 sec) Si_tersoff_qmmm.inp OK ( 13.73 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QMMM/SE/regtest_2 (224 of 301) done in 34.56 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-cdft-4-1 HeH-noconstraint.inp OK ( 4.96 sec) HeH-cdft-secant.inp OK ( 6.65 sec) HeH-cdft-broyden-bt1.inp OK ( 10.62 sec) HeH-cdft-broyden-bt2.inp OK ( 11.01 sec) HeH-cdft-broyden-bt1explicit.inp OK ( 8.07 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-cdft-4-1 (225 of 301) done in 41.31 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp OK ( 27.54 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-sccs-2 (226 of 301) done in 27.54 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QMMM/DFTB/regtest wdim_scc.inp OK ( 1.15 sec) wdim_nonscc.inp OK ( 1.08 sec) wdimmc_scc.inp OK ( 1.31 sec) wdimmc_nonscc.inp OK ( 1.11 sec) epc_1.inp OK ( 1.25 sec) epc_2.inp OK ( 1.09 sec) epc_3.inp OK ( 1.10 sec) epc_4.inp OK ( 1.24 sec) fdeb_1.inp OK ( 3.83 sec) fdeb_2.inp OK ( 3.67 sec) fdeb_3.inp OK ( 2.98 sec) fdeb_4.inp OK ( 4.10 sec) fdeb_5.inp OK ( 3.15 sec) fdeb_6.inp OK ( 4.39 sec) fdeb_7.inp OK ( 5.79 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QMMM/DFTB/regtest (227 of 301) done in 37.25 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-mp2-1 H2O-01.inp OK ( 17.03 sec) Li.inp OK ( 24.89 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-mp2-1 (228 of 301) done in 41.91 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/Fist/regtest-10 ar3_angvel_zero_000.inp OK ( 1.08 sec) ar3_angvel_zero_001.inp OK ( 1.15 sec) ar3_angvel_zero_002.inp OK ( 1.02 sec) water_2_angvel_zero_000.inp OK ( 1.17 sec) water_2_angvel_zero_001.inp OK ( 1.16 sec) water_2_angvel_zero_002.inp OK ( 1.22 sec) nh3-meta-0.inp OK ( 2.45 sec) nh3-meta-1.inp OK ( 2.25 sec) nh3-meta-2.inp OK ( 2.11 sec) nh3-meta-3.inp OK ( 2.39 sec) nh3-meta-4.inp OK ( 3.64 sec) c60_pl_pl_angl1_restr.inp OK ( 3.41 sec) c60_pl_pl_angl2_restr.inp OK ( 3.60 sec) c60_meta_lagr.inp OK ( 1.43 sec) 2gly_mtd_rp_dp_rmsd.inp OK ( 2.56 sec) 2gly_mtd_rprmsd.inp OK ( 2.73 sec) 2gly_mtd_dprmsd.inp OK ( 2.27 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/Fist/regtest-10 (229 of 301) done in 35.63 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-nlmo pipek_C6H6.inp OK ( 31.50 sec) Si-nlmos.inp OK ( 33.48 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-nlmo (230 of 301) done in 64.98 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-md-lgvregion langevin_regions-1.inp OK ( 4.32 sec) langevin_regions-2.inp OK ( 4.71 sec) langevin_regions-3.inp OK ( 4.54 sec) langevin_regions-4.inp OK ( 4.80 sec) langevin_regions-5.inp OK ( 5.84 sec) langevin_regions-6.inp OK ( 6.13 sec) langevin_regions-7.inp OK ( 6.32 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-md-lgvregion (231 of 301) done in 36.67 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-almo-eda almo-eda-x.inp OK ( 32.15 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-almo-eda (232 of 301) done in 32.15 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-cdft-1 water-noconstraint.inp OK ( 5.82 sec) water-cdft-1.inp OK ( 1.81 sec) water-cdft-2.inp OK ( 1.93 sec) water-cdft-3.inp OK ( 1.90 sec) water-cdft-4.inp OK ( 1.82 sec) water-cdft-5.inp OK ( 1.90 sec) water-cdft-6.inp OK ( 1.93 sec) water-cdft-9.inp OK ( 14.15 sec) water-cdft-7.inp OK ( 1.78 sec) water-cdft-8.inp OK ( 1.68 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-cdft-1 (233 of 301) done in 34.73 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/ATOM/regtest-2 H.inp OK ( 2.30 sec) He_1.inp OK ( 0.93 sec) He_2.inp OK ( 0.91 sec) He_3.inp OK ( 0.94 sec) He_5.inp OK ( 0.90 sec) F_1.inp OK ( 0.98 sec) F_2.inp OK ( 0.98 sec) F_3.inp OK ( 1.02 sec) F_4.inp OK ( 0.96 sec) F_5.inp OK ( 0.91 sec) U.inp OK ( 24.62 sec) Ru.inp OK ( 13.43 sec) Ru_basis.inp OK ( 0.93 sec) Ru_conf.inp OK ( 21.67 sec) atom_1.inp OK ( 1.14 sec) atom_2.inp OK ( 1.06 sec) atom_3.inp OK ( 1.07 sec) atom_4.inp OK ( 1.19 sec) atom_5.inp OK ( 1.09 sec) atom_c1.inp OK ( 0.88 sec) atom_c2.inp OK ( 0.91 sec) atom_c3.inp OK ( 0.90 sec) atom_c4.inp OK ( 0.84 sec) atom_c5.inp OK ( 1.14 sec) slater_0.inp OK ( 0.82 sec) slater_1.inp OK ( 0.90 sec) slater_2.inp OK ( 2.10 sec) slater_3.inp OK ( 0.96 sec) slater_4.inp OK ( 0.92 sec) slater_5.inp OK ( 1.02 sec) slater_6.inp OK ( 1.53 sec) slater_7.inp OK ( 5.23 sec) slater_8.inp OK ( 0.99 sec) slater_9.inp OK ( 1.54 sec) slater_10.inp OK ( 0.88 sec) Hg.inp OK ( 16.73 sec) C.inp OK ( 2.39 sec) C_ADMM.inp OK ( 1.25 sec) C_tpss.inp OK ( 2.61 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/ATOM/regtest-2 (234 of 301) done in 121.57 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-hirshfeld htest_1.inp OK ( 1.89 sec) htest_2.inp OK ( 1.69 sec) htest_3.inp OK ( 2.37 sec) htest_4.inp OK ( 1.85 sec) htest_5.inp OK ( 1.91 sec) htest_6.inp OK ( 2.39 sec) htest_7.inp OK ( 2.24 sec) htest_8.inp OK ( 2.33 sec) htest_9.inp OK ( 2.86 sec) hlsd_1.inp OK ( 2.51 sec) hlsd_2.inp OK ( 3.51 sec) hlsd_3.inp OK ( 2.73 sec) hlsd_4.inp OK ( 2.92 sec) hlsd_5.inp OK ( 3.35 sec) hlsd_6.inp OK ( 3.10 sec) hlsd_7.inp OK ( 3.23 sec) hlsd_8.inp OK ( 4.01 sec) hlsd_9.inp OK ( 4.13 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-hirshfeld (235 of 301) done in 49.01 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-all-electron H2O-xrd.inp OK ( 5.83 sec) H2O-rhotot-cube.inp OK ( 6.65 sec) NO2-rhotot-cube.inp OK ( 13.31 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-all-electron (236 of 301) done in 25.79 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-gapw-2 Li-ROKS.inp OK ( 4.14 sec) NO2-ROKS.inp OK ( 9.36 sec) C-levelshift.inp OK ( 4.45 sec) H2-pbe-restart-run.inp OK ( 11.63 sec) H2-pbe-restart-rerun.inp OK ( 3.52 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-gapw-2 (237 of 301) done in 33.12 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-ot-refine h2o_ot_refine_1.inp OK ( 2.85 sec) h2o_ot_refine_2.inp OK ( 2.95 sec) h2o_ot_refine_diis_1.inp OK ( 3.03 sec) h2o_ot_refine_diis_2.inp OK ( 3.01 sec) o2_ot_refine_1.inp OK ( 3.87 sec) o2_ot_refine_2.inp OK ( 3.75 sec) o2_ot_refine_diis_1.inp OK ( 4.43 sec) o2_ot_refine_diis_2.inp OK ( 4.24 sec) ethylene_l1_loc.inp OK ( 4.05 sec) o2_ot_refine_roks.inp OK ( 3.71 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-ot-refine (238 of 301) done in 35.88 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-gpw-2-1 H2-vib.inp OK ( 13.10 sec) H2-vib_tc.inp OK ( 13.46 sec) H2O-2.inp OK ( 3.14 sec) H2O-3.inp OK ( 3.34 sec) H2O-4.inp OK ( 3.31 sec) ZrO.inp OK ( 4.37 sec) Ar-12.inp OK ( 2.79 sec) Ar-13.inp OK ( 2.61 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-gpw-2-1 (239 of 301) done in 46.12 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp OK ( 12.41 sec) H2O_DSD-BLYP.inp OK ( 13.79 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-double-hybrid-2 (240 of 301) done in 26.20 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/Fist/regtest-1-1 Si_1000.inp OK ( 3.58 sec) pot_input.inp OK ( 0.99 sec) pot_bond.inp OK ( 1.02 sec) pot_bend.inp OK ( 0.93 sec) pot_ub.inp OK ( 1.02 sec) pot_tor.inp OK ( 0.93 sec) pot_onfo.inp OK ( 1.08 sec) pot_onfo_elec.inp OK ( 0.99 sec) gmax.inp OK ( 1.15 sec) argon_wildcard.inp OK ( 1.05 sec) argon_muc.inp OK ( 2.68 sec) argon_muc-r.inp OK ( 2.60 sec) argon.inp OK ( 2.22 sec) argon_npt.inp OK ( 2.28 sec) water_1.inp OK ( 2.81 sec) water_1_res_1.inp OK ( 1.11 sec) water_1_res_2.inp OK ( 1.04 sec) water_1_res_3.inp OK ( 1.07 sec) water_2.inp OK ( 2.75 sec) water_2_rescaleF.inp OK ( 2.90 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/Fist/regtest-1-1 (241 of 301) done in 34.21 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-sym-4 c_32_austerite.inp OK ( 1.36 sec) c_32_B6Cu.inp OK ( 0.93 sec) c_32_BaHg11.inp OK ( 1.14 sec) c_32_bcc.inp OK ( 1.08 sec) c_32_bcristobalite.inp OK ( 1.13 sec) c_32_Ca33Ge.inp OK ( 1.08 sec) c_32_Ca7Ge.inp OK ( 1.21 sec) c_32_causterite.inp OK ( 1.34 sec) c_32_cferrite.inp OK ( 1.72 sec) c_32_Cr23C6.inp OK ( 1.46 sec) c_32_Cr3Si.inp OK ( 0.97 sec) c_32_CsCl.inp OK ( 0.95 sec) c_32_Cu2Mg.inp OK ( 1.16 sec) c_32_Cu3Au.inp OK ( 1.04 sec) c_32_diamond.inp OK ( 1.01 sec) c_32_F3W3C.inp OK ( 1.43 sec) c_32_fcc.inp OK ( 1.06 sec) c_32_ferrite.inp OK ( 1.07 sec) c_32_fluorite.inp OK ( 1.05 sec) c_32_Ga4Ni3.inp OK ( 1.21 sec) c_32_hausterite.inp OK ( 1.04 sec) c_32_Heusler.inp OK ( 1.27 sec) c_32_hferrite16.inp OK ( 1.03 sec) c_32_hferrite54.inp OK ( 1.14 sec) c_32_La2O3.inp OK ( 0.95 sec) c_32_NaCl.inp OK ( 1.06 sec) c_32_NbO.inp OK ( 0.92 sec) c_32_NiTi2.inp OK ( 1.20 sec) c_32_Pt3O4.inp OK ( 0.98 sec) c_32_Sb2Tl7.inp OK ( 1.05 sec) c_32_Si34.inp OK ( 1.37 sec) c_32_Si46.inp OK ( 1.19 sec) c_32_spinel.inp OK ( 1.24 sec) c_32_UB12.inp OK ( 1.13 sec) c_3_Te.inp OK ( 0.89 sec) c_4_PbZrO3.inp OK ( 1.04 sec) c_5_AgAuTe4.inp OK ( 0.98 sec) c_5_AlCl3.inp OK ( 0.94 sec) c_5_AsCu3S4.inp OK ( 0.96 sec) c_5_aSe.inp OK ( 1.01 sec) c_5_AsGa.inp OK ( 0.94 sec) c_5_AsK3S4.inp OK ( 1.10 sec) c_5_Au5Mn2.inp OK ( 0.92 sec) c_5_AuTe2.inp OK ( 1.02 sec) c_5_B2Pd5.inp OK ( 0.93 sec) c_5_bSe.inp OK ( 1.06 sec) c_5_CdTe.inp OK ( 0.92 sec) c_5_CeNiC2.inp OK ( 0.94 sec) c_5_CuO.inp OK ( 0.93 sec) c_5_FeCaSi2O6.inp OK ( 0.97 sec) c_5_GeS2.inp OK ( 0.97 sec) c_5_HgBr2.inp OK ( 0.89 sec) c_5_KClO3.inp OK ( 0.96 sec) c_5_NiTi.inp OK ( 0.96 sec) c_5_O2.inp OK ( 0.89 sec) c_5_P84.inp OK ( 1.73 sec) c_5_PdSn2.inp OK ( 0.99 sec) c_5_Pu.inp OK ( 0.92 sec) c_5_ZrO2.inp OK ( 0.98 sec) c_7_AgZn.inp OK ( 0.88 sec) c_7_BiI3.inp OK ( 0.86 sec) c_7_cubane.inp OK ( 1.01 sec) c_7_FeTiO3.inp OK ( 0.95 sec) c_7_PdAl.inp OK ( 1.09 sec) c_8_AlF3.inp OK ( 0.91 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-sym-4 (242 of 301) done in 69.53 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-kp-3 cc1.inp OK ( 126.74 sec) bn1.inp OK ( 3.37 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-kp-3 (243 of 301) done in 130.11 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp OK ( 2.86 sec) H2O-dft-ls-NEWTONSCHULZ.inp OK ( 2.72 sec) H2O-dft-ls-PROOT3.inp OK ( 2.68 sec) H2O-dft-ls-PROOT4.inp OK ( 2.72 sec) H2O-dft-ls-PROOT5.inp OK ( 2.78 sec) H2O-dft-ls-NEWTONSCHULZ3.inp OK ( 2.66 sec) H2O-dft-ls-NEWTONSCHULZ4.inp OK ( 2.67 sec) H2O-dft-ls-NEWTONSCHULZ5.inp OK ( 2.52 sec) H2O-dft-ls-NEWTONSCHULZ6.inp OK ( 2.60 sec) H2O-dft-ls-NEWTONSCHULZ7.inp OK ( 2.68 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp OK ( 2.72 sec) H2O-dft-ls-SUBMATRIX-NS.inp OK ( 2.64 sec) H2O-dft-ls-SUBMATRIX-NS3.inp OK ( 2.65 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp OK ( 2.55 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp OK ( 2.78 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp OK ( 2.66 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-dm-ls-scf-4 (244 of 301) done in 42.89 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp OK ( 16.23 sec) si8_lsd_broy_wc_list.inp OK ( 14.96 sec) si8_lsd_broy_wc_list_rst.inp OK ( 15.04 sec) si8_lsd_broy_fm0.2.inp OK ( 13.89 sec) c8_kerker.inp OK ( 4.18 sec) c8_pmix.inp OK ( 4.55 sec) c8_pmix_gapw.inp OK ( 5.97 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-gpw-6-3 (245 of 301) done in 74.81 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-hfx-2 H2O-c.inp OK ( 3.05 sec) H2O-sl.inp OK ( 4.20 sec) H2O-lsd-c.inp OK ( 3.24 sec) H2O-lsd-sl.inp OK ( 4.08 sec) H2O-lsd-c_ic.inp OK ( 3.08 sec) H2O-lsd-sl_ic.inp OK ( 4.48 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-hfx-2 (246 of 301) done in 22.14 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-dft-filtermat Si_bulk8.inp OK ( 31.28 sec) Si_bulk8-2.inp OK ( 30.13 sec) Si_bulk8-3.inp OK ( 31.39 sec) Si_bulk8-4.inp OK ( 28.45 sec) Si_bulk8-5.inp OK ( 30.22 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-dft-filtermat (247 of 301) done in 151.47 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/Fist/regtest-14 argon-nve.inp OK ( 2.36 sec) argon-nose.inp OK ( 2.22 sec) argon-csvr.inp OK ( 2.29 sec) argon-gle.inp OK ( 2.48 sec) argon-gle_r.inp OK ( 2.59 sec) water_mm3.inp OK ( 0.83 sec) lamol.inp OK ( 4.56 sec) imp_test_11.inp OK ( 0.83 sec) imp_test_12.inp OK ( 0.96 sec) imp_test_21.inp OK ( 0.81 sec) imp_test_22.inp OK ( 0.87 sec) opbend_test.inp OK ( 0.92 sec) 11_exvdw_12_exei.inp OK ( 0.90 sec) 11_exvdw_11_exei.inp OK ( 0.83 sec) 12_exvdw_12_exei.inp OK ( 0.82 sec) 12_exvdw_12_exei_list_1.inp OK ( 0.83 sec) 12_exvdw_12_exei_list_1_check.inp OK ( 0.89 sec) 12_exvdw_12_exei_list_2.inp OK ( 0.89 sec) 12_exvdw_12_exei_list_2_c.inp OK ( 0.84 sec) 12_exvdw_12_exei_list_empty.inp OK ( 0.94 sec) H2O-1-fues.inp OK ( 0.90 sec) ignore.inp OK ( 0.94 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/Fist/regtest-14 (248 of 301) done in 30.53 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp OK ( 14.19 sec) h2o-nmr-nics-1.inp OK ( 7.17 sec) no-gapw-nics.inp OK ( 4.83 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-nmr-3 (249 of 301) done in 26.19 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-as h2o.inp OK ( 5.41 sec) be.inp OK ( 18.28 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-as (250 of 301) done in 23.69 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-rtp-1 H2plus-rtp.inp OK ( 5.48 sec) H2plus-rtp-1.inp OK ( 2.59 sec) H2-rtp.inp OK ( 4.03 sec) H2-emd.inp OK ( 4.29 sec) H2plus-emd-1.inp OK ( 3.27 sec) H2plus-emd.inp OK ( 5.03 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-rtp-1 (251 of 301) done in 24.69 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp OK ( 7.52 sec) H2O-hybrid-bhandhlyp.inp OK ( 7.25 sec) H2O-hybrid-pbe0.inp OK ( 7.75 sec) H2O-hybrid-b3lyp.inp OK ( 7.18 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-hybrid-1 (252 of 301) done in 29.70 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/FARMING/regtest-1 farming-1.inp OK ( 2.94 sec) farming-2.inp OK ( 2.74 sec) farming-3.inp OK ( 1.99 sec) farming-4.inp OK ( 2.94 sec) farming-5.inp OK ( 3.19 sec) farming-6.inp OK ( 1.75 sec) farming-7.inp OK ( 2.95 sec) farming-8.inp OK ( 2.87 sec) farming-9.inp OK ( 1.14 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/FARMING/regtest-1 (253 of 301) done in 22.50 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp OK ( 3.25 sec) 2gly_DIIS-NEB.inp OK ( 3.08 sec) 2gly_DIIS-SD-NEB.inp OK ( 2.39 sec) 2gly_DIIS-SD-2.inp OK ( 3.04 sec) 2gly_DIIS-DNEB.inp OK ( 2.95 sec) 2gly_DIIS-SM.inp OK ( 2.80 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/NEB/regtest-2 (254 of 301) done in 17.50 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-cdft-2 HeH-noconstraint.inp OK ( 4.87 sec) He+-noconstraint.inp OK ( 1.60 sec) H-noconstraint.inp OK ( 1.67 sec) HeH-cdft-1.inp OK ( 1.58 sec) HeH-cdft-2.inp OK ( 1.70 sec) HeH-cdft-3.inp OK ( 1.81 sec) HeH-cdft-4.inp OK ( 1.62 sec) HeH-cdft-9.inp OK ( 1.68 sec) HeH-cdft-5.inp OK ( 3.03 sec) HeH-cdft-6.inp OK ( 2.87 sec) HeH-cdft-7.inp OK ( 2.99 sec) HeH-cdft-8.inp OK ( 1.72 sec) HeH-cdft-10.inp OK ( 1.73 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-cdft-2 (255 of 301) done in 28.87 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-nmr-2 He_nmr_full.inp OK ( 14.89 sec) he2_bug_disp.inp OK ( 3.83 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-nmr-2 (256 of 301) done in 18.72 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-cdft-3-1 HeH-noconstraint.inp OK ( 4.60 sec) HeH-cdft-state-1.inp OK ( 5.72 sec) HeH-cdft-state-2-reversed.inp OK ( 6.60 sec) HeH-mixed-cdft-reversed-1.inp OK ( 2.36 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-cdft-3-1 (257 of 301) done in 19.29 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp OK ( 2.96 sec) ch4-gapw-issc-2.inp OK ( 3.23 sec) no-gapw-issc-1.inp OK ( 3.67 sec) nh3-issc-op-1.inp OK ( 2.00 sec) ch4-gapw-issc-pso-1.inp OK ( 2.77 sec) he-polar-1.inp OK ( 1.56 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-spin-spin-1 (258 of 301) done in 16.19 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/FE/regtest-1 Solv_alch_chng.inp OK ( 15.91 sec) Solv_alch_chng_dist.inp OK ( 15.87 sec) Solv_alch_chng_simpl.inp OK ( 16.68 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/FE/regtest-1 (259 of 301) done in 48.46 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp OK ( 1.07 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp OK ( 0.95 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp OK ( 1.07 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp OK ( 1.07 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp OK ( 1.05 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp OK ( 1.07 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp OK ( 1.08 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp OK ( 1.07 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp OK ( 1.17 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp OK ( 1.19 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp OK ( 1.10 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp OK ( 1.05 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp OK ( 1.06 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp OK ( 1.04 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp OK ( 1.13 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp OK ( 1.16 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp OK ( 1.18 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp OK ( 1.08 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp OK ( 1.00 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp OK ( 1.11 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp OK ( 1.12 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp OK ( 1.01 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp OK ( 1.02 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp OK ( 1.05 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp OK ( 1.00 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp OK ( 1.08 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp OK ( 1.16 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp OK ( 1.11 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp OK ( 1.00 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp OK ( 1.06 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp OK ( 0.94 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp OK ( 1.02 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp OK ( 1.07 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp OK ( 1.03 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp OK ( 1.19 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp OK ( 0.99 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp OK ( 1.02 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp OK ( 1.07 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp OK ( 1.01 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp OK ( 0.99 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp OK ( 1.00 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp OK ( 1.10 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp OK ( 1.07 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp OK ( 1.00 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp OK ( 1.01 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp OK ( 1.01 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp OK ( 1.03 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp OK ( 1.15 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp OK ( 1.13 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp OK ( 1.09 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp OK ( 1.10 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp OK ( 1.01 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp OK ( 0.99 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp OK ( 0.99 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp OK ( 1.03 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp OK ( 0.96 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp OK ( 1.00 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp OK ( 1.06 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp OK ( 1.01 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp OK ( 1.03 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp OK ( 1.06 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp OK ( 1.13 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp OK ( 1.05 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp OK ( 0.98 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/Fist/regtest-excl-R (260 of 301) done in 67.65 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-optbas H2O-ref.inp OK ( 4.54 sec) opt-1.inp OK ( 21.53 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-optbas (261 of 301) done in 26.07 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp OK ( 2.05 sec) h2o_ot_poly_on_the_fly_l1.inp OK ( 2.11 sec) o2_ot_lwdn_on_the_fly_l1.inp OK ( 3.02 sec) o2_ot_poly_on_the_fly_l1.inp OK ( 3.06 sec) h2o_ot_refine_3.inp OK ( 1.65 sec) h2o_ot_refine_4.inp OK ( 1.69 sec) o2_ot_refine_3.inp OK ( 2.02 sec) o2_ot_refine_4.inp OK ( 1.98 sec) h2o_ot_precond_1.inp OK ( 1.22 sec) h2o_ot_precond_2.inp OK ( 1.23 sec) h2o_ot_precond_3.inp OK ( 1.28 sec) h2o_ot_precond_4.inp OK ( 1.22 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-ot-refine-3 (262 of 301) done in 22.53 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp OK ( 1.59 sec) h2o_ot_chol_diis_1.inp OK ( 1.71 sec) h2o_ot_lwdn_1.inp OK ( 1.50 sec) h2o_ot_lwdn_diis_1.inp OK ( 1.74 sec) o2_ot_chol_1.inp OK ( 1.82 sec) o2_ot_chol_diis_1.inp OK ( 2.00 sec) o2_ot_lwdn_1.inp OK ( 2.03 sec) o2_ot_lwdn_diis_1.inp OK ( 2.18 sec) h2o_ot_precond_2.inp OK ( 1.16 sec) h2o_ot_precond_3.inp OK ( 1.14 sec) h2o_ot_precond_5.inp OK ( 1.21 sec) h2o_ot_precond_6.inp OK ( 1.26 sec) h2o_ot_precond_7.inp OK ( 1.25 sec) h2o_ot_precond_8.inp OK ( 1.27 sec) h2o_ot_precond_10.inp OK ( 1.22 sec) h2o_ot_precond_11.inp OK ( 1.17 sec) no_ot_precond_2.inp OK ( 1.40 sec) no_ot_precond_3.inp OK ( 1.25 sec) no_ot_precond_5.inp OK ( 1.37 sec) no_ot_precond_6.inp OK ( 1.48 sec) no_ot_precond_7.inp OK ( 1.48 sec) no_ot_precond_8.inp OK ( 1.39 sec) no_ot_precond_10.inp OK ( 1.35 sec) no_ot_precond_11.inp OK ( 1.48 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-ot-refine-2 (263 of 301) done in 35.46 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/NEB/regtest-1 2gly_B-NEB.inp OK ( 3.13 sec) 2gly_CI-NEB.inp OK ( 3.08 sec) 2gly_EB-NEB.inp OK ( 2.81 sec) 2gly_IT-NEB.inp OK ( 2.47 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/NEB/regtest-1 (264 of 301) done in 11.50 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp OK ( 1.59 sec) H2O-32_NVT_CSVR_glob.inp OK ( 1.26 sec) H2O-32_NVT_CSVR_globR.inp OK ( 1.28 sec) H2O-32_NVT_CSVR_massF.inp OK ( 1.63 sec) H2O-32_NVT_CSVR_mass.inp OK ( 1.45 sec) H2O-32_NVT_CSVR_massR.inp OK ( 1.45 sec) H2O-32_NVT_CSVR_molF.inp OK ( 1.58 sec) H2O-32_NVT_CSVR_mol.inp OK ( 1.31 sec) H2O-32_NVT_CSVR_molR.inp OK ( 1.32 sec) H2O-32_NPT_CVSR.inp OK ( 1.36 sec) H2O-32_NPT_CVSR_R.inp OK ( 1.38 sec) H2O-32_NPT_CVSR_NOSE.inp OK ( 1.42 sec) H2O-32_NPT_CVSR_NOSE_R.inp OK ( 1.44 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/Fist/regtest-9 (265 of 301) done in 18.48 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/TAMC/regtest dimer.inp OK ( 14.35 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/TAMC/regtest (266 of 301) done in 14.35 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp OK ( 0.97 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp OK ( 0.92 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp OK ( 1.02 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp OK ( 1.08 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp OK ( 1.13 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp OK ( 1.04 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp OK ( 1.08 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp OK ( 1.01 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp OK ( 1.01 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp OK ( 1.01 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp OK ( 0.99 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp OK ( 1.08 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp OK ( 0.98 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp OK ( 0.99 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp OK ( 0.98 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp OK ( 1.00 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp OK ( 1.03 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp OK ( 0.93 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp OK ( 0.96 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp OK ( 1.01 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp OK ( 0.93 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp OK ( 1.12 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp OK ( 1.08 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp OK ( 0.99 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp OK ( 1.07 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp OK ( 0.97 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp OK ( 0.97 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp OK ( 0.98 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp OK ( 0.96 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp OK ( 1.04 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp OK ( 1.04 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp OK ( 0.99 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp OK ( 0.94 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp OK ( 1.05 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp OK ( 1.03 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp OK ( 1.08 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp OK ( 1.11 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp OK ( 1.01 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp OK ( 1.07 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp OK ( 1.05 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp OK ( 0.97 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp OK ( 1.04 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp OK ( 1.01 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp OK ( 1.02 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp OK ( 1.04 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp OK ( 1.05 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp OK ( 1.06 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp OK ( 0.98 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp OK ( 1.04 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp OK ( 1.07 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp OK ( 0.98 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp OK ( 1.08 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp OK ( 0.97 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp OK ( 1.04 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp OK ( 0.95 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp OK ( 1.00 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp OK ( 1.00 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp OK ( 1.05 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp OK ( 0.98 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp OK ( 1.03 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp OK ( 1.09 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp OK ( 1.05 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp OK ( 1.00 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp OK ( 1.04 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/Fist/regtest-excl-G (267 of 301) done in 65.27 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QMMM/QS/regtest-shell-pol input_rigid.inp OK ( 45.16 sec) input_shell.inp OK ( 42.82 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QMMM/QS/regtest-shell-pol (268 of 301) done in 87.98 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS C.inp OK ( 12.24 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS (269 of 301) done in 12.24 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-mom-1 h2o_pbe_gs.inp OK ( 2.90 sec) h2o_pbe_mom_s1.inp OK ( 2.91 sec) h2o_pbe_mom_s2.inp OK ( 3.22 sec) h2o_pbe_mom_s3.inp OK ( 2.80 sec) h2o_pbe_t1.inp OK ( 3.55 sec) h2o_pbe_mom_t2.inp OK ( 2.86 sec) h2o_pbe_mom_t3.inp OK ( 2.77 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-mom-1 (270 of 301) done in 21.01 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp OK ( 1.37 sec) LJ10_minhop_2.inp OK ( 1.14 sec) LJ10_mincrawl_1.inp OK ( 3.67 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/SWARM/regtest-glbopt-1 (271 of 301) done in 6.19 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/Fist/regtest-13 pc-222.inp OK ( 12.41 sec) check_ex_14.inp OK ( 0.91 sec) test_ex_14.inp OK ( 0.98 sec) si_muc_cell_opt.inp OK ( 1.00 sec) H2O2_auto_excl.inp OK ( 0.82 sec) H2O2_topo_excl.inp OK ( 0.80 sec) SF6_auto_excl.inp OK ( 0.80 sec) SF6_topo_excl.inp OK ( 0.83 sec) Pt_1H2O_eam_tersoff.inp OK ( 0.82 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/Fist/regtest-13 (272 of 301) done in 19.38 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-sym-3 c_27_CdPt3.inp OK ( 0.93 sec) c_27_CdSb.inp OK ( 0.89 sec) c_27_Cementite.inp OK ( 1.01 sec) c_27_CNCl.inp OK ( 0.91 sec) c_27_Co2Si.inp OK ( 1.12 sec) c_27_CrB.inp OK ( 0.89 sec) c_27_Cu3Sb.inp OK ( 0.87 sec) c_27_CuSbS2.inp OK ( 0.94 sec) c_27_CuTe.inp OK ( 0.88 sec) c_27_Fe2C.inp OK ( 0.90 sec) c_27_FeB.inp OK ( 0.91 sec) c_27_FeS2.inp OK ( 0.88 sec) c_27_Ga3Pt5.inp OK ( 0.99 sec) c_27_GeS.inp OK ( 0.82 sec) c_27_gPu.inp OK ( 0.89 sec) c_27_HgCl2.inp OK ( 0.90 sec) c_27_I2.inp OK ( 0.83 sec) c_27_KCNS.inp OK ( 0.94 sec) c_27_MgB2C2.inp OK ( 1.18 sec) c_27_MgB4.inp OK ( 0.94 sec) c_27_MnP.inp OK ( 0.93 sec) c_27_MoPt2.inp OK ( 0.91 sec) c_27_PbCl2.inp OK ( 0.90 sec) c_27_PtSn4.inp OK ( 0.93 sec) c_27_ReSi2.inp OK ( 0.93 sec) c_27_Sb2O3.inp OK ( 0.88 sec) c_27_Sb2S3.inp OK ( 0.91 sec) c_27_sGa.inp OK ( 0.86 sec) c_27_SnS.inp OK ( 0.89 sec) c_27_SSi2.inp OK ( 0.98 sec) c_27_TiO2.inp OK ( 1.07 sec) c_27_TiS2.inp OK ( 0.91 sec) c_27_TlF.inp OK ( 0.81 sec) c_28_aHg.inp OK ( 0.86 sec) c_28_arsenic.inp OK ( 0.88 sec) c_28_bPo.inp OK ( 0.87 sec) c_28_CO.inp OK ( 0.81 sec) c_28_corundum.inp OK ( 0.91 sec) c_28_CoU.inp OK ( 0.85 sec) c_28_CuPt.inp OK ( 0.93 sec) c_28_Ga4Ni.inp OK ( 0.95 sec) c_28_NH3.inp OK ( 1.01 sec) c_28_NiSSb.inp OK ( 0.96 sec) c_29_Al12W.inp OK ( 0.94 sec) c_29_aN2.inp OK ( 0.90 sec) c_29_BC8.inp OK ( 0.86 sec) c_29_bixbyite.inp OK ( 1.06 sec) c_29_SC16.inp OK ( 1.01 sec) c_29_skutterudite.inp OK ( 0.90 sec) c_2_aPu.inp OK ( 0.95 sec) c_2_Cf.inp OK ( 0.84 sec) c_2_P2I4.inp OK ( 0.79 sec) c_31_aMn.inp OK ( 1.11 sec) c_31_AsCu3S4.inp OK ( 0.85 sec) c_31_C3Pu2.inp OK ( 0.93 sec) c_31_cl16.inp OK ( 0.90 sec) c_31_Cu5Zn8.inp OK ( 0.96 sec) c_31_Fe4C.inp OK ( 0.88 sec) c_31_MgAgAs.inp OK ( 0.90 sec) c_31_MgSnCu4.inp OK ( 0.92 sec) c_31_SiF4.inp OK ( 0.92 sec) c_31_sulvanite.inp OK ( 0.90 sec) c_31_zincblende.inp OK ( 0.93 sec) c_32_Ag2O.inp OK ( 0.86 sec) c_32_aPo.inp OK ( 0.83 sec) c_32_aReO3.inp OK ( 0.92 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-sym-3 (273 of 301) done in 60.57 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/DFTB/regtest-debug ch2o_t01.inp OK ( 1.38 sec) ch2o_t02.inp OK ( 1.46 sec) ch2o_t03.inp OK ( 1.92 sec) ch2o_t04.inp OK ( 1.84 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/DFTB/regtest-debug (274 of 301) done in 6.59 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-spgr copper.inp OK ( 5.26 sec) quartz.inp OK ( 7.23 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-spgr (275 of 301) done in 12.49 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/optimize_input/regtest-1 argon-ref.inp OK ( 1.08 sec) driver.inp OK ( 1.49 sec) driver-restart.inp OK ( 2.19 sec) driver-stride.inp OK ( 1.26 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/optimize_input/regtest-1 (276 of 301) done in 6.02 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-sym-1 c_10_aB.inp OK ( 0.91 sec) c_10_Al3Ni2.inp OK ( 0.86 sec) c_10_aSm.inp OK ( 0.90 sec) c_10_BaPtSb.inp OK ( 0.80 sec) c_10_bB.inp OK ( 1.89 sec) c_10_Bi2Te3.inp OK ( 0.87 sec) c_10_bO2.inp OK ( 0.86 sec) c_10_CaC6.inp OK ( 0.86 sec) c_10_caswellsiverite.inp OK ( 0.81 sec) c_10_Fe7W6.inp OK ( 0.99 sec) c_10_H3Ho.inp OK ( 0.97 sec) c_10_hgraphite.inp OK ( 0.88 sec) c_10_LiNbO3.inp OK ( 0.92 sec) c_10_Mo2B5.inp OK ( 0.96 sec) c_10_omega.inp OK ( 0.88 sec) c_10_WC.inp OK ( 0.88 sec) c_12_Al2CdS4.inp OK ( 0.90 sec) c_12_BPO4.inp OK ( 0.92 sec) c_13_MoNi4.inp OK ( 0.88 sec) c_13_PdS.inp OK ( 1.02 sec) c_13_Te4Ti5.inp OK ( 0.93 sec) c_14_cristaobalite.inp OK ( 0.94 sec) c_14_keatite.inp OK ( 0.99 sec) c_14_ST12.inp OK ( 0.93 sec) c_15_BaS3.inp OK ( 0.98 sec) c_15_chalcopyrite.inp OK ( 0.97 sec) c_15_PZT.inp OK ( 0.87 sec) c_15_stannite.inp OK ( 0.89 sec) c_17_Al2Cu.inp OK ( 0.91 sec) c_17_Al3Ti.inp OK ( 1.00 sec) c_17_Al3Zr.inp OK ( 0.98 sec) c_17_Al4Ba.inp OK ( 0.84 sec) c_17_anatase.inp OK ( 0.90 sec) c_17_aPa.inp OK ( 0.83 sec) c_17_AsCuSiZr.inp OK ( 0.93 sec) c_17_AuCu.inp OK ( 0.86 sec) c_17_B50.inp OK ( 1.31 sec) c_17_bBeO.inp OK ( 0.89 sec) c_17_BCT5Si.inp OK ( 0.86 sec) c_17_bNp.inp OK ( 0.93 sec) c_17_bSn.inp OK ( 0.87 sec) c_17_bU.inp OK ( 1.03 sec) c_17_Cu2Sb.inp OK ( 0.89 sec) c_17_CuTi3.inp OK ( 0.86 sec) c_17_Ga2Hf.inp OK ( 0.97 sec) c_17_gCuTi.inp OK ( 0.88 sec) c_17_HoCoGa5.inp OK ( 0.87 sec) c_17_In2S3.inp OK ( 1.05 sec) c_17_In.inp OK ( 0.88 sec) c_17_Ir3Si.inp OK ( 0.95 sec) c_17_Mn12Th.inp OK ( 0.91 sec) c_17_Mn3O4.inp OK ( 0.93 sec) c_17_MoB.inp OK ( 0.93 sec) c_17_MoSi2.inp OK ( 0.89 sec) c_17_N2.inp OK ( 0.89 sec) c_17_NbNi8.inp OK ( 0.95 sec) c_17_NbP.inp OK ( 0.85 sec) c_17_PbO.inp OK ( 0.83 sec) c_17_PPr4.inp OK ( 1.16 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-sym-1 (277 of 301) done in 55.29 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-sto H2O_t1.inp OK ( 12.07 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-sto (278 of 301) done in 12.07 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/NEB/regtest-3 2gly_IT-NEB.inp OK ( 2.33 sec) 2gly_IT-NEB-res.inp OK ( 2.59 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/NEB/regtest-3 (279 of 301) done in 4.92 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-lsroks O2.inp OK ( 6.00 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-lsroks (280 of 301) done in 6.00 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-pao-3 He_ref.inp OK ( 2.47 sec) He_pao_initguess_exp.inp OK ( 1.75 sec) He_pao_initguess_fock.inp OK ( 1.86 sec) He_pao_initguess_rotinv.inp OK ( 1.88 sec) He_pao_initguess_gth.inp OK ( 1.80 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-pao-3 (281 of 301) done in 9.75 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp OK ( 1.23 sec) H2O-32_NVT_CSVR_gen2.inp OK ( 1.33 sec) H2O-32_NVT_CSVR_gen3.inp OK ( 1.29 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp OK ( 1.37 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp OK ( 1.31 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp OK ( 1.30 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp OK ( 1.29 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp OK ( 1.29 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp OK ( 1.32 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp OK ( 1.30 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp OK ( 1.33 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp OK ( 1.27 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp OK ( 1.30 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/Fist/regtest-11 (282 of 301) done in 16.94 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-elpa H2O-6.inp OK ( 1.72 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-elpa (283 of 301) done in 1.72 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-elpa-qr si128-elpa.inp OK ( 14.09 sec) si128-elpa-qr.inp OK ( 15.29 sec) si128-elpa-qr-unsafe.inp OK ( 14.61 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-elpa-qr (284 of 301) done in 43.99 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp OK ( 5.16 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QMMM/QS/regtest-lrigpw (285 of 301) done in 5.16 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-linearscaling test-shrt.inp OK ( 2.15 sec) w3-filter.inp OK ( 3.72 sec) w3-filter-2.inp OK ( 1.69 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-linearscaling (286 of 301) done in 7.55 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/Fist/regtest-spgr zro.inp OK ( 1.04 sec) zro_print_atoms.inp OK ( 0.96 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/Fist/regtest-spgr (287 of 301) done in 2.00 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-fftw H2-big-1.inp OK ( 4.27 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-fftw (288 of 301) done in 4.27 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/Fist/regtest-field efield.inp OK ( 1.25 sec) dfield.inp OK ( 1.16 sec) efield_md.inp OK ( 2.90 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/Fist/regtest-field (289 of 301) done in 5.30 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/Fist/regtest-quip Quip_Cu_LJ.inp OK ( 0.87 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/Fist/regtest-quip (290 of 301) done in 0.87 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/Fist/regtest-plumed2 water.inp OK ( 1.01 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/Fist/regtest-plumed2 (291 of 301) done in 1.01 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-sym-2 c_17_PtS.inp OK ( 0.91 sec) c_17_rutile.inp OK ( 1.02 sec) c_17_sCrFe.inp OK ( 1.17 sec) c_17_SeTl.inp OK ( 0.89 sec) c_17_Si2U3.inp OK ( 0.94 sec) c_17_SiU3.inp OK ( 0.89 sec) c_17_TCC.inp OK ( 0.86 sec) c_17_ThH2.inp OK ( 0.91 sec) c_17_V4Zn5.inp OK ( 0.96 sec) c_17_zircon.inp OK ( 0.95 sec) c_1_AsKSe2.inp OK ( 0.95 sec) c_1_FeS2.inp OK ( 0.95 sec) c_21_bainite.inp OK ( 0.88 sec) c_21_bquartz.inp OK ( 0.93 sec) c_21_CrSi2.inp OK ( 1.02 sec) c_21_Mg2Ni.inp OK ( 0.92 sec) c_22_Al5C3N.inp OK ( 0.95 sec) c_22_bgraphite.inp OK ( 0.89 sec) c_22_BN.inp OK ( 0.94 sec) c_22_moissanite4.inp OK ( 0.94 sec) c_22_moissanite6.inp OK ( 1.08 sec) c_22_wurzite.inp OK ( 0.91 sec) c_23_calcite.inp OK ( 0.92 sec) c_23_Fe2P.inp OK ( 0.86 sec) c_23_KAgCN2.inp OK ( 1.01 sec) c_24_aLa.inp OK ( 0.90 sec) c_24_AlB4Mg.inp OK ( 0.90 sec) c_24_AlCCr2.inp OK ( 0.97 sec) c_24_AlN3Ti4.inp OK ( 0.93 sec) c_24_AsTi.inp OK ( 0.94 sec) c_24_BNk.inp OK ( 0.85 sec) c_24_CaCu5.inp OK ( 0.87 sec) c_24_CaIn2.inp OK ( 0.90 sec) c_24_CMo.inp OK ( 0.91 sec) c_24_CoSn.inp OK ( 0.84 sec) c_24_Ctb.inp OK ( 0.95 sec) c_24_Cu2Te.inp OK ( 0.92 sec) c_24_CuS.inp OK ( 1.04 sec) c_24_graphite.inp OK ( 0.88 sec) c_24_hcpA3.inp OK ( 0.88 sec) c_24_idealo.inp OK ( 0.89 sec) c_24_InNi2.inp OK ( 0.85 sec) c_24_lavesC14.inp OK ( 0.89 sec) c_24_lavesC36.inp OK ( 0.92 sec) c_24_Li3N.inp OK ( 0.91 sec) c_24_LiBC.inp OK ( 0.92 sec) c_24_londsalite.inp OK ( 0.91 sec) c_24_MoS2.inp OK ( 0.93 sec) c_24_Na3As.inp OK ( 0.84 sec) c_24_Ni3Sn.inp OK ( 0.96 sec) c_24_NiAs.inp OK ( 0.85 sec) c_24_sHex.inp OK ( 0.89 sec) c_24_tridymite.inp OK ( 1.02 sec) c_24_W2B5.inp OK ( 1.07 sec) c_25_AgAuSe.inp OK ( 0.97 sec) c_25_AlPS4.inp OK ( 0.94 sec) c_25_BaS3.inp OK ( 0.97 sec) c_27_aIrV.inp OK ( 0.95 sec) c_27_aNp.inp OK ( 0.93 sec) c_27_aS.inp OK ( 1.06 sec) c_27_aU.inp OK ( 0.82 sec) c_27_bP.inp OK ( 1.00 sec) c_27_C3Cr7.inp OK ( 1.15 sec) c_27_CaCl2.inp OK ( 0.97 sec) c_27_CaTiO3.inp OK ( 0.74 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-sym-2 (292 of 301) done in 60.71 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/SE/regtest-3-1 H2O-MNDO-2.inp OK ( 1.52 sec) H-0.inp OK ( 1.04 sec) H2-0.inp OK ( 1.16 sec) H2.inp OK ( 1.17 sec) H2O-MNDO.inp OK ( 2.03 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/SE/regtest-3-1 (293 of 301) done in 6.92 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/ATOM/regtest-libxc He_4.inp OK ( 0.85 sec) C_tpss_libxc.inp OK ( 2.50 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/ATOM/regtest-libxc (294 of 301) done in 3.36 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/FE/regtest-2 Solv_alch_chng.inp OK ( 13.51 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/FE/regtest-2 (295 of 301) done in 13.51 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-properties/resp CH3OH_nonperiodic.inp OK ( 1.94 sec) CH3OH_periodic.inp OK ( 1.93 sec) graphite.inp OK ( 8.56 sec) CH3OH_periodic_repeat.inp OK ( 1.87 sec) graphite_REPEAT.inp OK ( 5.26 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-properties/resp (296 of 301) done in 19.57 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/FE/regtest-3 Solv_alch_chng.inp OK ( 13.35 sec) Solv_alch_chng_res.inp OK ( 10.14 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/FE/regtest-3 (297 of 301) done in 23.48 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/Fist/regtest-gal19 test_gal.inp OK ( 10.28 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/Fist/regtest-gal19 (298 of 301) done in 10.28 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/Fist/regtest-gauss gsscs-gsscs.inp OK ( 0.84 sec) gss-gsscs.inp OK ( 0.81 sec) gss-gss.inp OK ( 0.85 sec) gss-pntcs.inp OK ( 0.82 sec) pntcs-gsscs.inp OK ( 0.82 sec) pntcs-pntcs.inp OK ( 0.87 sec) pnt-gsscs.inp OK ( 0.77 sec) pnt-gss.inp OK ( 0.61 sec) pnt-pntcs.inp OK ( 0.53 sec) pnt-pnt.inp OK ( 0.53 sec) gcd.gcd.inp OK ( 0.54 sec) gcd.pcd.inp OK ( 0.54 sec) gc_.gcd.inp OK ( 0.53 sec) gc_.gq_.inp OK ( 0.52 sec) gc_.pcd.inp OK ( 0.51 sec) g_d.g_d.inp OK ( 0.54 sec) g_d.p_d.inp OK ( 0.51 sec) pcd.gcd.inp OK ( 0.53 sec) pcd.pcd.inp OK ( 0.51 sec) pc_.gcd.inp OK ( 0.51 sec) pc_.gq_.inp OK ( 0.53 sec) pc_.pcd.inp OK ( 0.51 sec) pc_.pq_.inp OK ( 0.51 sec) p_d.g_d.inp OK ( 0.51 sec) p_d.p_d.inp OK ( 0.51 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/Fist/regtest-gauss (299 of 301) done in 15.26 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-sym-5 c_8_aquartz.inp OK ( 0.89 sec) c_8_Fe2P.inp OK ( 0.88 sec) c_8_gSe.inp OK ( 0.92 sec) c_8_Ni3S2.inp OK ( 0.90 sec) c_9_LiNbO3.inp OK ( 1.00 sec) c_9_moissanite.inp OK ( 1.03 sec) c_9_NiS.inp OK ( 0.86 sec) c_s24_CrCl3.inp OK ( 0.98 sec) G_C1.inp OK ( 0.81 sec) G_C2h.inp OK ( 0.85 sec) G_C2.inp OK ( 0.89 sec) G_C2v.inp OK ( 0.84 sec) G_C3h.inp OK ( 0.87 sec) G_C3.inp OK ( 0.82 sec) G_C3v.inp OK ( 0.82 sec) G_C4h.inp OK ( 0.94 sec) G_C4.inp OK ( 0.86 sec) G_C4v.inp OK ( 0.83 sec) G_C5h.inp OK ( 0.88 sec) G_C5.inp OK ( 0.85 sec) G_C5v.inp OK ( 0.94 sec) G_C6h.inp OK ( 0.85 sec) G_C6.inp OK ( 0.80 sec) G_C6v.inp OK ( 0.84 sec) G_C7h.inp OK ( 0.88 sec) G_C7.inp OK ( 0.86 sec) G_C7v.inp OK ( 0.91 sec) G_C8h.inp OK ( 0.86 sec) G_C8.inp OK ( 0.88 sec) G_C8v.inp OK ( 0.93 sec) G_Ci.inp OK ( 0.95 sec) G_Cinfv.inp OK ( 0.80 sec) G_Cs.inp OK ( 0.87 sec) G_D2d.inp OK ( 0.83 sec) G_D2h.inp OK ( 0.85 sec) G_D2.inp OK ( 0.78 sec) G_D3d.inp OK ( 0.86 sec) G_D3h.inp OK ( 0.87 sec) G_D3.inp OK ( 0.86 sec) G_D4d.inp OK ( 0.89 sec) G_D4h.inp OK ( 0.78 sec) G_D4.inp OK ( 0.57 sec) G_D5d.inp OK ( 0.54 sec) G_D5h.inp OK ( 0.55 sec) G_D5.inp OK ( 0.55 sec) G_D6d.inp OK ( 0.52 sec) G_D6h.inp OK ( 0.55 sec) G_D6.inp OK ( 0.52 sec) G_D7d.inp OK ( 0.54 sec) G_D7h.inp OK ( 0.51 sec) G_D7.inp OK ( 0.51 sec) G_D8d.inp OK ( 0.54 sec) G_D8h.inp OK ( 0.51 sec) G_D8.inp OK ( 0.54 sec) G_Dinfh.inp OK ( 0.52 sec) G_Ih.inp OK ( 0.52 sec) G_I.inp OK ( 0.58 sec) G_Kh.inp OK ( 0.51 sec) G_Oh.inp OK ( 0.51 sec) G_O.inp OK ( 0.52 sec) G_S4.inp OK ( 0.51 sec) G_S6.inp OK ( 0.52 sec) G_S8.inp OK ( 0.52 sec) G_Td.inp OK ( 0.51 sec) G_Th.inp OK ( 0.53 sec) G_T.inp OK ( 0.51 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/QS/regtest-sym-5 (300 of 301) done in 49.06 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/Fist/regtest-gal21 test_gal21.inp OK ( 22.45 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-10-29_19-25-47/Fist/regtest-gal21 (301 of 301) done in 22.45 sec --------------------------------- Errors ------------------------------- -------------------------------- Timings ------------------------------- Plot: name="timings", title="Timing Distribution", ylabel="time [s]" PlotPoint: name="100th_percentile", plot="timings", label="100th %ile", y=165.83, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=80.22, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=57.55, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=37.76, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=25.10, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=15.49, yerr=0.0 -------------------------------- Summary ------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3671 Total number of tests 3671 Summary: correct: 3671 / 3671; 38min Status: OK *************************** testing ended ****************************** Reading tracefile coverage.info Summary coverage rate: lines......: 84.1% (369492 of 439469 lines) functions..: 74.4% (8557 of 11500 functions) branches...: no data found Plot: name="cov", title="Test Coverage", ylabel="Coverage %" PlotPoint: name='lines', plot='cov', label='Lines', y=84.1, yerr=0 PlotPoint: name='funcs', plot='cov', label='Functions', y=74.4, yerr=0 Uploading artifacts... done EndDate: 2021-10-29 20:07:06+00:00