StartDate: 2021-12-22 19:59:00+00:00 CpuId: 32x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm CommitSHA: a65146a4e69c1e4404705766bb5abe0ae5e1e974 CommitTime: 2021-12-22 19:54:50 +0100 CommitAuthor: Hossam Elgabarty CommitSubject: Print the full covariance matrix of the Wannier spreads 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: a65146a4e69c1e4404705766bb5abe0ae5e1e974 CommitTime: 2021-12-22 19:54:50 +0100 CommitAuthor: Hossam Elgabarty CommitSubject: Print the full covariance matrix of the Wannier spreads ========== 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:a65146a > "/workspace/cp2k/obj/git-ref.tmp" --------------------------- GIT ------------------------------------------ CommitSHA: a65146a4e69c1e4404705766bb5abe0ae5e1e974 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: 71781aaaa0cd513e0e25093a3b69fbdd778e8409 CommitTime: 2021-12-22 19:54:50 +0100 CommitAuthor: Hossam Elgabarty CommitAuthorEmail: hossam.elgabarty@gmail.com CommitSubject: Print the full covariance matrix of the Wannier spreads --------------------------- 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-0.3.18/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.10/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-1.17/include' -I'/opt/cp2k-toolchain/install/COSMA-2.5.1/include' -I'/opt/cp2k-toolchain/install/elpa-2021.11.001/cpu/include/elpa_openmp-2021.11.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2021.11.001/cpu/include/elpa_openmp-2021.11.001/elpa' -I'/opt/cp2k-toolchain/install/scotch-6.0.0/include' -I'/opt/cp2k-toolchain/install/superlu_dist-6.1.0/include' -I'/opt/cp2k-toolchain/install/pexsi-1.2.0/include' -I'/opt/cp2k-toolchain/install/quip-b4336484fb65b0e73211a8f920ae4361c7c353fd/include' -I'/opt/cp2k-toolchain/install/gsl-2.7/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-1.16.2/include -I'/opt/cp2k-toolchain/install/SpFFT-1.0.5/include' -I'/opt/cp2k-toolchain/install/SpLA-1.5.2/include' -I/opt/cp2k-toolchain/install/sirius-7.3.0/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-0.3.18/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.10/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-1.17/include' -I'/opt/cp2k-toolchain/install/COSMA-2.5.1/include' -I'/opt/cp2k-toolchain/install/elpa-2021.11.001/cpu/include/elpa_openmp-2021.11.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2021.11.001/cpu/include/elpa_openmp-2021.11.001/elpa' -I'/opt/cp2k-toolchain/install/scotch-6.0.0/include' -I'/opt/cp2k-toolchain/install/superlu_dist-6.1.0/include' -I'/opt/cp2k-toolchain/install/pexsi-1.2.0/include' -I'/opt/cp2k-toolchain/install/quip-b4336484fb65b0e73211a8f920ae4361c7c353fd/include' -I'/opt/cp2k-toolchain/install/gsl-2.7/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-1.16.2/include -I'/opt/cp2k-toolchain/install/SpFFT-1.0.5/include' -I'/opt/cp2k-toolchain/install/SpLA-1.5.2/include' -I/opt/cp2k-toolchain/install/sirius-7.3.0/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-0.3.18/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/openblas-0.3.18/lib' -L'/opt/cp2k-toolchain/install/fftw-3.3.10/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/fftw-3.3.10/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-1.17/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.17/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-2.5.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/COSMA-2.5.1/lib' -L'/opt/cp2k-toolchain/install/elpa-2021.11.001/cpu/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/elpa-2021.11.001/cpu/lib' -L'/opt/cp2k-toolchain/install/scotch-6.0.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/scotch-6.0.0/lib' -L'/opt/cp2k-toolchain/install/superlu_dist-6.1.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/superlu_dist-6.1.0/lib' -L'/opt/cp2k-toolchain/install/pexsi-1.2.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/pexsi-1.2.0/lib' -L'/opt/cp2k-toolchain/install/quip-b4336484fb65b0e73211a8f920ae4361c7c353fd/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/quip-b4336484fb65b0e73211a8f920ae4361c7c353fd/lib' -L'/opt/cp2k-toolchain/install/gsl-2.7/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/gsl-2.7/lib' -L'/opt/cp2k-toolchain/install/plumed-2.7.3/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/plumed-2.7.3/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-1.16.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.16.2/lib' -L'/opt/cp2k-toolchain/install/libvori-210412/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libvori-210412/lib' -L'/opt/cp2k-toolchain/install/SpFFT-1.0.5/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/SpFFT-1.0.5/lib' -L'/opt/cp2k-toolchain/install/SpLA-1.5.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/SpLA-1.5.2/lib' -L'/opt/cp2k-toolchain/install/sirius-7.3.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/sirius-7.3.0/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-2021-12-22_20-05-17 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 303 test directories and 16 worker... >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/UNIT libcp2k_unittest OK ( 1.54 sec) grid_unittest OK ( 0.73 sec) memory_utilities_unittest OK ( 0.07 sec) parallel_rng_types_unittest OK ( 0.37 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/UNIT (1 of 303) done in 2.71 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-double-hybrid-stress H2O_pbe_mp2_an.inp OK ( 6.87 sec) CH3_pbe_mp2_an.inp OK ( 14.35 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-double-hybrid-stress (2 of 303) done in 21.22 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-double-hybrid-stress-numer H2O_pbe_mp2_an.inp OK ( 6.93 sec) CH3_pbe_mp2_an.inp OK ( 14.54 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-double-hybrid-stress-numer (3 of 303) done in 21.47 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/TMC/regtest_ana_post_proc TMC_ana_create_traj_without_ana.inp OK ( 1.44 sec) TMC_ana_density.inp OK ( 0.94 sec) TMC_ana_G_R.inp OK ( 1.03 sec) TMC_ana_dip_cl.inp OK ( 0.93 sec) TMC_ana_deviation.inp OK ( 0.97 sec) TMC_ana_all.inp OK ( 1.03 sec) TMC_ana_extend_trajectory.inp OK ( 1.63 sec) TMC_ana_restart.inp OK ( 1.12 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/TMC/regtest_ana_post_proc (4 of 303) done in 9.09 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/TMC/regtest TMC_walltime.inp OK ( 3.00 sec) TMC_1pot_H2ONH4.inp OK ( 1.27 sec) TMC_prot_reorder.inp OK ( 3.93 sec) TMC_atom_swap_test.inp OK ( 1.54 sec) TMC_PT.inp OK ( 1.26 sec) TMC_NPT.inp OK ( 1.86 sec) TMC_NPT_2pot.inp OK ( 4.15 sec) TMC_NPT_2pot_2.inp OK ( 3.38 sec) TMC_NPT_2pot_PT.inp OK ( 2.52 sec) TMC_sub_box.inp OK ( 2.90 sec) TMC_test_restart_0.inp OK ( 1.10 sec) TMC_test_restart_1.inp OK ( 1.19 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/TMC/regtest (5 of 303) done in 28.10 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-mp2-admm-grad-numer CH_grad_admm_default.inp OK ( 22.06 sec) H2O_grad_admm_default.inp OK ( 21.66 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-mp2-admm-grad-numer (6 of 303) done in 43.72 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-double-hybrid-grad-numer H2O_pbe_mp2.inp OK ( 22.60 sec) CH_pbe_mp2.inp OK ( 22.20 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-double-hybrid-grad-numer (7 of 303) done in 44.81 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/LIBTEST/libbqb test_01.inp OK ( 54.70 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/LIBTEST/libbqb (8 of 303) done in 54.70 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-double-hybrid-grad H2O_pbe_mp2.inp OK ( 22.09 sec) CH_pbe_mp2.inp OK ( 45.14 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-double-hybrid-grad (9 of 303) done in 67.23 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-ri-mp2-opt opt_basis_O_ext_init.inp OK ( 21.69 sec) opt_basis_O_auto_gen.inp OK ( 26.29 sec) opt_basis_O_num_func.inp OK ( 21.63 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-ri-mp2-opt (10 of 303) done in 69.61 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/LIBTEST/libvori test_01.inp OK ( 29.22 sec) test_02.inp OK ( 44.03 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/LIBTEST/libvori (11 of 303) done in 73.25 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-mp2-admm-stress-numer H2O_grad_admm_numerical.inp OK ( 48.27 sec) CH_grad_admm_numerical.inp OK ( 27.61 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-mp2-admm-stress-numer (12 of 303) done in 75.88 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp OK ( 12.36 sec) H2O-rsLDAlrMP2.inp OK ( 13.84 sec) H2O-B2P3LYP.inp OK ( 10.63 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-rs-dhft (13 of 303) done in 36.83 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-corr_dipm run-corr_dipm-RKS.inp OK ( 12.36 sec) run-corr_dipm-UKS.inp OK ( 38.89 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-corr_dipm (14 of 303) done in 51.25 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp OK ( 21.50 sec) H2O-sos-mp2-lr.inp OK ( 19.55 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-sos-mp2-lr (15 of 303) done in 41.05 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-mp2-admm-stress H2O_stress_admm_none.inp OK ( 21.71 sec) CH_stress_admm_none.inp OK ( 28.23 sec) H2O_stress_admm.inp OK ( 24.44 sec) CH_stress_admm.inp OK ( 28.14 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-mp2-admm-stress (16 of 303) done in 102.53 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-mp2-block H2O_block_mp2.inp OK ( 27.43 sec) CH3_block_mp2.inp OK ( 11.09 sec) H2O_block_lr.inp OK ( 12.62 sec) H2O_block_rpa.inp OK ( 17.27 sec) H2O_block_mp2_grad.inp OK ( 36.84 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-mp2-block (17 of 303) done in 105.24 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-mp2-lr-grad H2O_mp2_lr.inp OK ( 26.24 sec) H2O_mp2_lr_mme.inp OK ( 25.62 sec) CH_mp2_lr.inp OK ( 31.54 sec) H2O_mp2_lr_Coulomb_metric.inp OK ( 28.57 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-mp2-lr-grad (18 of 303) done in 111.98 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-mp2-lr-stress H2O_mp2_lr.inp OK ( 22.69 sec) CH_mp2_lr.inp OK ( 43.58 sec) H2O_mp2_lr_Coulomb_metric.inp OK ( 21.70 sec) H2O_mp2_mix_cl.inp OK ( 25.34 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-mp2-lr-stress (19 of 303) done in 113.32 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp OK ( 24.00 sec) Cubic_RPA_RSE_H2.inp OK ( 6.30 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-ri-rpa-rse (20 of 303) done in 30.30 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp OK ( 5.36 sec) He+-noconstraint.inp OK ( 1.88 sec) H-noconstraint.inp OK ( 2.02 sec) HeH-cdft-1.inp OK ( 1.99 sec) HeH-cdft-2.inp OK ( 1.89 sec) HeH-cdft-3.inp OK ( 2.17 sec) HeH-cdft-4.inp OK ( 1.89 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-cdft-hirshfeld (21 of 303) done in 17.18 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-mp2-admm-grad H2O_grad_admm_none.inp OK ( 24.79 sec) CH_grad_admm_none.inp OK ( 39.39 sec) H2O_grad_admm.inp OK ( 26.19 sec) CH_grad_admm.inp OK ( 32.17 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-mp2-admm-grad (22 of 303) done in 122.54 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-grid simple_non-ortho_grid_auto.inp OK ( 2.00 sec) simple_non-ortho_grid_validate.inp OK ( 2.85 sec) simple_non-ortho_grid_ref.inp OK ( 2.02 sec) simple_non-ortho_grid_dgemm.inp OK ( 2.63 sec) simple_ortho_grid_auto.inp OK ( 2.68 sec) simple_ortho_grid_validate.inp OK ( 3.23 sec) simple_ortho_grid_ref.inp OK ( 2.66 sec) simple_ortho_grid_dgemm.inp OK ( 2.39 sec) H2O-1_non-ortho_grid_auto.inp OK ( 24.63 sec) H2O-1_non-ortho_grid_dgemm.inp OK ( 28.51 sec) H2O-1_ortho_grid_auto.inp OK ( 12.66 sec) H2O-1_ortho_grid_dgemm.inp OK ( 19.26 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-grid (23 of 303) done in 105.51 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-cdft-hirshfeld-2 HeH-noconstraint.inp OK ( 5.31 sec) HeH-cdft-state-1.inp OK ( 3.46 sec) HeH-cdft-state-2.inp OK ( 6.10 sec) HeH-mixed-cdft-1.inp OK ( 2.65 sec) HeH-mixed-cdft-2.inp OK ( 2.70 sec) HeH-mixed-cdft-3.inp OK ( 2.71 sec) HeH-mixed-cdft-8.inp OK ( 2.03 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-cdft-hirshfeld-2 (24 of 303) done in 24.96 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp OK ( 17.77 sec) H2O-ri-rpa-lr-mme.inp OK ( 8.49 sec) H2O-rpa-axk-lr.inp OK ( 19.62 sec) H2O-rpa-cubic-lr.inp OK ( 19.21 sec) H2O-rpa-cubic-lr-mme.inp OK ( 9.63 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-rpa-lr (25 of 303) done in 74.72 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp OK ( 27.14 sec) RPA_AXK_H2O_svd.inp OK ( 26.32 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-ri-rpa-axk (26 of 303) done in 53.46 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp OK ( 17.62 sec) H2O-mp2-gpw-lr.inp OK ( 10.26 sec) H2O-ri-mp2-lr.inp OK ( 12.59 sec) H2O-ri-mp2-lr-mme.inp OK ( 29.53 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-mp2-lr (27 of 303) done in 70.01 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-negf li_chain.inp OK ( 84.19 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-negf (28 of 303) done in 84.19 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-negf-fft li_chain_kp.inp OK ( 98.76 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-negf-fft (29 of 303) done in 98.76 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-stda-force-4 h2o_v01.inp OK ( 45.71 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-stda-force-4 (30 of 303) done in 45.71 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-hfx-ri-2 CH-hfx-ri-rho.inp OK ( 33.10 sec) CH-hfx-ri-mo.inp OK ( 23.97 sec) Ne-hfx-pbc-metric-rho.inp OK ( 27.86 sec) Ne-hfx-pbc-metric-mo.inp OK ( 48.23 sec) CH3-b3lyp-ADMM.inp OK ( 50.87 sec) H2O-pbe0-stress-truncated.inp OK ( 38.24 sec) H2O-hfx-stress-identity.inp OK ( 14.43 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-hfx-ri-2 (31 of 303) done in 236.70 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/SIRIUS/regtest-1 Au.inp OK ( 24.32 sec) Fe.inp OK ( 18.32 sec) Fe_dos.inp OK ( 18.65 sec) He-full-potential.inp OK ( 33.64 sec) SrVO.inp OK ( 28.24 sec) LiF.inp OK ( 6.70 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/SIRIUS/regtest-1 (32 of 303) done in 129.87 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-debug-2 h2o_lri.inp OK ( 32.25 sec) h2o_pade_fd.inp OK ( 35.54 sec) h2o_hfx.inp OK ( 32.71 sec) h2o_hfx_admm.inp OK ( 21.40 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-debug-2 (33 of 303) done in 121.91 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-stda-force-2 h2o_f09.inp OK ( 14.75 sec) h2o_f10.inp OK ( 18.83 sec) h2o_f10b.inp OK ( 15.47 sec) h2o_f10c.inp OK ( 20.51 sec) h2o_f11.inp OK ( 37.47 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-stda-force-2 (34 of 303) done in 107.03 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-debug-3 h2o_pbe0.inp OK ( 16.33 sec) h2o_pbe0_admm.inp OK ( 13.84 sec) h2o_HSE06.inp OK ( 19.78 sec) h2o_HSE06_admm.inp OK ( 25.64 sec) h2o_pbe0TC.inp OK ( 24.87 sec) h2o_pbe0TC_admm.inp OK ( 37.99 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-debug-3 (35 of 303) done in 138.47 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-gw2x H2O-B3LYP-pseudo_cano.inp OK ( 16.61 sec) H2O-B3LYP-GW2Xs.inp OK ( 17.16 sec) HCN-PBE0-SCS_GW2X.inp OK ( 15.80 sec) O2-HF-uks.inp OK ( 8.38 sec) CH3F-PBEh-admm-pseudo.inp OK ( 57.73 sec) Ne-pbc-shortrange.inp OK ( 8.84 sec) Ne-pbc-truncated.inp OK ( 9.43 sec) SiH4-HF-xps_only.inp OK ( 27.15 sec) SiH4-BHandHLYP-xps_only.inp OK ( 32.63 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-gw2x (36 of 303) done in 193.73 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-debug-1 h2o_dipole.inp OK ( 25.33 sec) h2o_polar.inp OK ( 24.53 sec) h2o_pdip.inp OK ( 18.06 sec) h2o_periodic.inp OK ( 25.41 sec) h2o_gga.inp OK ( 44.73 sec) h2o_gapw.inp OK ( 26.44 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-debug-1 (37 of 303) done in 164.51 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-stda-force h2o_f01.inp OK ( 14.47 sec) h2o_f02.inp OK ( 14.14 sec) h2o_f03.inp OK ( 15.13 sec) h2o_f04.inp OK ( 12.91 sec) h2o_f05.inp OK ( 17.25 sec) h2o_f06.inp OK ( 15.37 sec) h2o_f07.inp OK ( 22.88 sec) h2o_f08a.inp OK ( 19.63 sec) h2o_f08b.inp OK ( 25.29 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-stda-force (38 of 303) done in 157.07 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-debug-4 h2o_dip01.inp OK ( 13.08 sec) h2o_dip02.inp OK ( 10.20 sec) h2o_dip03.inp OK ( 8.04 sec) h2o_dip04.inp OK ( 9.45 sec) h2o_dip05.inp OK ( 14.45 sec) h2o_dip06a.inp OK ( 14.57 sec) h2o_dip06.inp OK ( 19.15 sec) h2o_dip07.inp OK ( 11.69 sec) h2o_dip08.inp OK ( 9.74 sec) h2o_dip09.inp OK ( 14.86 sec) h2o_dip10.inp OK ( 11.61 sec) h2o_dip11.inp OK ( 23.08 sec) h2o_dip11b.inp OK ( 18.55 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-debug-4 (39 of 303) done in 178.45 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp OK ( 22.66 sec) CH3-BP-MO_NO_DIAG.inp OK ( 21.59 sec) CH3-BP-CAUCHY.inp OK ( 22.97 sec) CH4-BP-CAUCHY_SUBSPACE.inp OK ( 13.33 sec) H2+-BLOCKED-PURIFY-FULL.inp OK ( 22.05 sec) H2O-ADMMP-OPTX.inp OK ( 8.21 sec) O2-triplet-ADMMS.inp OK ( 55.62 sec) MD-1.inp OK ( 48.64 sec) H2-geo-ALL.inp OK ( 28.70 sec) MD-2-ALL.inp OK ( 39.08 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-admm-gapw (40 of 303) done in 282.84 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-stda-force-3 h2o_f18.inp OK ( 24.70 sec) h2o_f19.inp OK ( 25.40 sec) h2o_f20.inp OK ( 24.82 sec) h2o_f21.inp OK ( 13.10 sec) h2o_f22.inp OK ( 23.05 sec) h2o_f23.inp OK ( 17.97 sec) h2o_f24.inp OK ( 26.94 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-stda-force-3 (41 of 303) done in 155.99 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-xastdp He-LDA-extRI_XAS.inp OK ( 6.44 sec) Ne-LDA-e_range.inp OK ( 4.87 sec) H2O-B3LYP-full.inp OK ( 16.82 sec) H2O-B3LYP-full-restart.inp OK ( 3.40 sec) CO-PBE0.inp OK ( 12.06 sec) C2H2-PBE-ri_region.inp OK ( 20.81 sec) H2O-32-ot_solver.inp OK ( 43.84 sec) Ne-pbc-truncated.inp OK ( 8.80 sec) Ne-pbc-truncated-tc_metric.inp OK ( 11.09 sec) Ne-pbc-shortrange.inp OK ( 8.12 sec) Ne-pbc-shortrange-sr_metric.inp OK ( 10.13 sec) Ne-pbc-shortrange-ovlp_metric.inp OK ( 9.96 sec) SiH4-PBE0-admm-pseudo.inp OK ( 41.07 sec) CH3-PBE-uks.inp OK ( 38.62 sec) Ar-HF-2p-SOC-rcs.inp OK ( 7.04 sec) Ar-HF-2p-SOC-os.inp OK ( 8.28 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-xastdp (42 of 303) done in 251.37 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/xTB/regtest-4 H2O-32-xtb-ls-1.inp OK ( 4.44 sec) H2O-32-xtb-ls-2.inp OK ( 1.89 sec) H2O-32-xtb-ls-3.inp OK ( 2.10 sec) H2O-32-xtb-ls-4.inp OK ( 2.81 sec) H2O-32-xtb-ls-5.inp OK ( 2.71 sec) H2O-32-xtb-ls-6.inp OK ( 2.69 sec) H2O-32-xtb-ls-7.inp OK ( 2.72 sec) H2O-32-xtb-ls-8.inp OK ( 2.78 sec) H2O-xtb-tc2-1.inp OK ( 2.78 sec) H2O-xtb-tc2-2.inp OK ( 2.64 sec) H2O-32-xtb-trs4.inp OK ( 1.74 sec) H2O-32-xtb-trs4-dyn.inp OK ( 1.73 sec) h2o_vib.inp OK ( 5.37 sec) tmol.inp OK ( 1.95 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/xTB/regtest-4 (43 of 303) done in 38.34 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-elpa-2 H2O-elpa-redistribute.inp OK ( 1.80 sec) H2O-elpa-redistribute-forced.inp OK ( 1.87 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-elpa-2 (44 of 303) done in 3.67 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-pod helium-pbe-3A.inp OK ( 29.28 sec) helium-pbe-4A.inp OK ( 36.54 sec) helium-pbe-5A.inp OK ( 27.05 sec) ethylene-pbe-4A.inp OK ( 32.88 sec) furane-pbe-4A.inp OK ( 89.30 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-pod (45 of 303) done in 215.04 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/xTB/regtest-stda water_xTB.inp OK ( 21.20 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/xTB/regtest-stda (46 of 303) done in 21.20 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/xTB/regtest-debug ch2o_t01.inp OK ( 1.72 sec) ch2o_t02.inp OK ( 1.66 sec) ch2o_t03.inp OK ( 4.30 sec) ch2o_t04.inp OK ( 13.10 sec) ch2o_t05.inp OK ( 1.80 sec) ch2o_t06.inp OK ( 4.43 sec) ch2o_t07.inp OK ( 3.14 sec) ch2o_t08.inp OK ( 15.44 sec) ch3br_nonbond_2.inp OK ( 3.65 sec) ch3br_nonbond.inp OK ( 1.27 sec) ch3br_atprop_nonbond.inp OK ( 14.89 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/xTB/regtest-debug (47 of 303) done in 65.39 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/xTB/regtest-3 NdF3.inp OK ( 1.14 sec) h2o_rtp.inp OK ( 13.73 sec) h2o_emd.inp OK ( 9.10 sec) si8_wan.inp OK ( 5.92 sec) si_kp.inp OK ( 9.50 sec) tmol.inp OK ( 2.47 sec) ch2o.inp OK ( 1.28 sec) ch2o_print.inp OK ( 1.48 sec) ch2o_cube.inp OK ( 3.09 sec) ch2o_dens.inp OK ( 3.49 sec) ch2o_loc.inp OK ( 3.42 sec) ch2o_mos.inp OK ( 2.01 sec) si_print.inp OK ( 9.42 sec) si_band.inp OK ( 7.98 sec) H2O-geo-pdos.inp OK ( 1.26 sec) graphite-stm.inp OK ( 23.69 sec) si_dos.inp OK ( 7.66 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/xTB/regtest-3 (48 of 303) done in 106.66 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/xTB/regtest-2 H2O-field-gopt.inp OK ( 4.57 sec) H2O-field-gopt-lsd.inp OK ( 7.73 sec) H2O-field.inp OK ( 28.80 sec) H2O-field-lsd.inp OK ( 2.36 sec) HF-field.inp OK ( 4.62 sec) HF-field-gopt.inp OK ( 2.97 sec) HF-field-debug.inp OK ( 22.49 sec) HF-dfilter-debug.inp OK ( 13.35 sec) HF-dfield-gopt.inp OK ( 5.45 sec) HF-dfield.inp OK ( 2.53 sec) HF-dfield-debug.inp OK ( 11.78 sec) HF-loc-field.inp OK ( 1.09 sec) HF-loc-field-gopt.inp OK ( 3.80 sec) HF-loc-field-debug.inp OK ( 4.22 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/xTB/regtest-2 (49 of 303) done in 115.77 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-cdft-5 He2H-noconstraint.inp OK ( 2.90 sec) He2H-cdft-state-1a.inp OK ( 4.85 sec) He2H-cdft-state-1b.inp OK ( 8.44 sec) He2H-cdft-state-2a.inp OK ( 7.94 sec) He2H-cdft-state-2b.inp OK ( 4.42 sec) He2H-mixed-cdft-1.inp OK ( 3.98 sec) He2H-mixed-cdft-2.inp OK ( 4.05 sec) He2H-mixed-cdft-3.inp OK ( 3.47 sec) He2H-mixed-cdft-4.inp OK ( 13.58 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-cdft-5 (50 of 303) done in 53.62 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-tddfpt-4 <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-tddfpt-4 (51 of 303) done in 0.00 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/xTB/regtest-stda-force h2o_f12.inp OK ( 17.77 sec) h2o_f13.inp OK ( 18.74 sec) h2o_f14.inp OK ( 19.96 sec) h2o_f18.inp OK ( 22.98 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/xTB/regtest-stda-force (52 of 303) done in 79.45 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/xTB/regtest-1 ch2o.inp OK ( 3.20 sec) ch2o_geo.inp OK ( 1.49 sec) ch2o_lsd.inp OK ( 4.96 sec) ch2o_smear.inp OK ( 4.66 sec) tmol.inp OK ( 1.96 sec) h2.inp OK ( 1.67 sec) h2_kab.inp OK ( 1.67 sec) h2o-md.inp OK ( 27.01 sec) h2o_str.inp OK ( 9.72 sec) h2o-atprop.inp OK ( 30.44 sec) h2o-atprop0.inp OK ( 5.55 sec) si_geo.inp OK ( 10.02 sec) si_kp.inp OK ( 71.67 sec) h2o_dimer.inp OK ( 3.36 sec) ghost.inp OK ( 1.13 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/xTB/regtest-1 (53 of 303) done in 178.50 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-stda CH2O_none.inp OK ( 23.06 sec) CH2O_s1.inp OK ( 23.22 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-stda (54 of 303) done in 46.28 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-almo-strong atomic-water.inp OK ( 30.34 sec) bn.inp OK ( 43.69 sec) BNH2-sheet.inp OK ( 48.08 sec) FH-chain.strong.inp OK ( 8.25 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-almo-strong (55 of 303) done in 130.35 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-tddfpt-3 ch2o_t1.inp OK ( 16.04 sec) ch2o_t2.inp OK ( 16.99 sec) ch2o_t3.inp OK ( 21.43 sec) ch2o_t4.inp OK ( 15.80 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-tddfpt-3 (56 of 303) done in 70.25 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-cdft-diag He2-energy-diag.inp OK ( 5.32 sec) He2-cdft-diag-1.inp OK ( 6.19 sec) He2-cdft-diag-2.inp OK ( 6.02 sec) He2-mixed-cdft-diag-1.inp OK ( 3.47 sec) He2-mixed-cdft-diag-2.inp OK ( 3.49 sec) He2-mixed-cdft-diag-3.inp OK ( 3.48 sec) He2-mixed-cdft-diag-5.inp OK ( 3.51 sec) He2-mixed-cdft-diag-6.inp OK ( 3.56 sec) He2-mixed-cdft-diag-7.inp OK ( 3.61 sec) He2-cdft-alphabeta-diag-1.inp OK ( 5.39 sec) He2-cdft-alphabeta-diag-2.inp OK ( 5.43 sec) He2-mixed-cdft-alphabeta-diag-1.inp OK ( 3.80 sec) He2-cdft-alphabeta-diag-md-1.inp OK ( 32.46 sec) He2-cdft-alphabeta-diag-md-2.inp OK ( 28.33 sec) He2-cdft-alphabeta-diag-md-3.inp OK ( 39.85 sec) He2-cdft-alphabeta-diag-md-4.inp OK ( 36.88 sec) He2-cdft-alphabeta-diag-3.inp OK ( 19.80 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-cdft-diag (57 of 303) done in 210.59 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-mp2-stress H2O_stress_an.inp OK ( 9.93 sec) H2O_stress_numdiag_mme.inp OK ( 12.98 sec) H2_stress_num.inp OK ( 12.54 sec) H2_stress_num_mme.inp OK ( 13.15 sec) CH3_stress_an.inp OK ( 26.87 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-mp2-stress (58 of 303) done in 75.47 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-tddfpt-force-2 h2o_f11.inp OK ( 31.72 sec) h2o_f12.inp OK ( 23.17 sec) h2o_f13.inp OK ( 34.48 sec) h2o_f14.inp OK ( 46.37 sec) h2o_f15.inp OK ( 15.21 sec) h2o_f16.inp OK ( 16.10 sec) h2o_f17.inp OK ( 15.66 sec) h2o_f18.inp OK ( 26.26 sec) h2o_f19.inp OK ( 35.46 sec) h2o_f20.inp OK ( 19.85 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-tddfpt-force-2 (59 of 303) done in 264.29 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp OK ( 18.29 sec) ch2o_pbe_rks_t_tddfpt.inp OK ( 17.26 sec) ch2o_pbe0_rks_s_tddfpt.inp OK ( 20.30 sec) ch2o_pbe0_rks_t_tddfpt.inp OK ( 14.92 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp OK ( 23.96 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp OK ( 19.88 sec) no_pbe_uks_d_tddfpt.inp OK ( 19.96 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-tddfpt-2 (60 of 303) done in 134.57 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-debug-5 h2o_dip12.inp OK ( 8.87 sec) h2o_dip13.inp OK ( 12.36 sec) h2o_dip13b.inp OK ( 14.96 sec) h2o_dip13c.inp OK ( 14.38 sec) h2o_dip14.inp OK ( 19.88 sec) h2o_dip15.inp OK ( 17.04 sec) h2o_dip15b.inp OK ( 14.97 sec) h2o_dip16.inp OK ( 9.46 sec) h2o_dip16b.inp OK ( 17.91 sec) h2o_dip17.inp OK ( 14.66 sec) h2o_dip18.inp OK ( 10.29 sec) h2o_dip19.inp OK ( 21.60 sec) h2o_dip20.inp OK ( 10.28 sec) h2o_dip21.inp OK ( 9.29 sec) h2o_dip22.inp OK ( 14.58 sec) h2o_dip23.inp OK ( 11.77 sec) h2o_dip24.inp OK ( 14.14 sec) h2o_dip25.inp OK ( 10.40 sec) h2o_dip26.inp OK ( 32.40 sec) h2o_dip27.inp OK ( 25.31 sec) h2o_dip28.inp OK ( 32.63 sec) h2o_dip32.inp OK ( 19.95 sec) h2o_dip35.inp OK ( 12.61 sec) h2o_dip36.inp OK ( 19.58 sec) h2o_dip37.inp OK ( 15.39 sec) h2o_dip38.inp OK ( 39.71 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-debug-5 (61 of 303) done in 444.43 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-tddfpt-force h2o_f01.inp OK ( 24.70 sec) h2o_f02.inp OK ( 23.63 sec) h2o_f03.inp OK ( 22.17 sec) h2o_f04.inp OK ( 17.41 sec) h2o_f05.inp OK ( 22.80 sec) h2o_f06.inp OK ( 28.28 sec) h2o_f07.inp OK ( 28.38 sec) h2o_f08.inp OK ( 18.74 sec) h2o_f09.inp OK ( 23.52 sec) h2o_f10.inp OK ( 26.81 sec) h2o_f10b.inp OK ( 32.35 sec) h2o_tddfpt_newtonx.inp OK ( 89.26 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-tddfpt-force (62 of 303) done in 358.05 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-ri-rpa RI_RPA_H2O.inp OK ( 16.77 sec) RI_RPA_H2O_overlap_metric.inp OK ( 15.38 sec) RI_RPA_CH3.inp OK ( 20.81 sec) RI_RPA_H2O_SYRK.inp OK ( 16.37 sec) RI_RPA_minimax_H_atom.inp OK ( 8.15 sec) RI_RPA_H2O_minimax.inp OK ( 16.59 sec) RI_RPA_H2O_PBE0.inp OK ( 17.68 sec) RI_RPA_H2O_PBE0_ADMM1.inp OK ( 23.33 sec) RI_RPA_H2O_Obara_Saika.inp OK ( 9.05 sec) RI_RPA_H2O_svd.inp OK ( 16.35 sec) RI_RPA_H2O_overlap_metric_svd.inp OK ( 15.03 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-ri-rpa (63 of 303) done in 175.50 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-embed H2O_H2_pbe.inp OK ( 50.07 sec) H2O_H2_pbe_mp2.inp OK ( 60.35 sec) H2O_H2_pbe_rpa_restart.inp OK ( 16.41 sec) H4_H8_pbe_pbe0_const_pot.inp OK ( 102.26 sec) H_H_pbe_pbe0_triplet.inp OK ( 20.94 sec) H_H_pbe_pbe0_triplet_restart.inp OK ( 21.38 sec) H_H_pbe_pbe0_singlet_roks.inp OK ( 39.29 sec) H2O_H2_pbe_grid.inp OK ( 47.91 sec) H_H_pbe_pbe0_triplet_grid.inp OK ( 19.09 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp OK ( 15.55 sec) H_H_given_embed.inp OK ( 6.08 sec) H2O_H2_pbe_baerends_uks.inp OK ( 74.44 sec) H2O_H2_pbe_FAB.inp OK ( 50.44 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-embed (64 of 303) done in 524.22 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-kg H2_MD.inp OK ( 30.77 sec) H2_MD-2.inp OK ( 24.43 sec) H2_MD-3.inp OK ( 16.53 sec) H2-libxc.inp OK ( 2.39 sec) H2-libxc-ot.inp OK ( 6.51 sec) H2-libxc-diag.inp OK ( 3.74 sec) geo-phase-1.inp OK ( 38.39 sec) geo-phase-2.inp OK ( 1.23 sec) H2_KG-1.inp OK ( 2.91 sec) H2_KG-2.inp OK ( 7.91 sec) H2_H2O-xcLC.inp OK ( 3.86 sec) H2_H2O-xcLLP.inp OK ( 3.75 sec) H2_H2O-xcPW86.inp OK ( 3.82 sec) H2_H2O-xcPW91.inp OK ( 3.90 sec) H2_H2O-xcT92.inp OK ( 3.92 sec) H2_H2O_ks.inp OK ( 9.55 sec) H2_H2O_lsks.inp OK ( 7.25 sec) H2-none.inp OK ( 5.56 sec) H2_H2O-vdW.inp OK ( 3.99 sec) H2_H2O-lri.inp OK ( 14.50 sec) H2_H2O-kglri.inp OK ( 14.89 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-kg (65 of 303) done in 209.79 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/xTB/regtest-5 AdeThyvdW.inp OK ( 85.23 sec) ice.inp OK ( 25.07 sec) ice2.inp OK ( 65.97 sec) Ru_geo.inp OK ( 53.87 sec) ef_stress1.inp OK ( 78.63 sec) ef_stress2.inp OK ( 8.57 sec) ef_stress3.inp OK ( 94.53 sec) ef_stress4.inp OK ( 10.07 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/xTB/regtest-5 (66 of 303) done in 421.94 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/Pimd/regtest-1 h2o_pint_fist_nose.inp OK ( 1.16 sec) h2o_pint_fist_nose_restart.inp OK ( 1.25 sec) h2o_pint_qs_nve.inp OK ( 19.62 sec) h2o_pint_qs_nose.inp OK ( 19.57 sec) h2o_pint_qs_nose_restart.inp OK ( 19.34 sec) h2o_pint_exact_harm.inp OK ( 1.06 sec) h2o_pint_rpmd.inp OK ( 1.07 sec) h2o_pint_constraints_nose.inp OK ( 1.16 sec) h2o_pint_constraints_exact.inp OK ( 1.12 sec) h2o_pint_beadwise_constraints_exact.inp OK ( 1.15 sec) he32_only.inp OK ( 59.15 sec) he32_only_restart.inp OK ( 79.58 sec) water-in-helium.inp OK ( 56.02 sec) water-in-helium-restart.inp OK ( 79.75 sec) water-in-helium-lastforce.inp OK ( 56.17 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/Pimd/regtest-1 (67 of 303) done in 397.17 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-ec H2_H2O-xcLLP_ec.inp OK ( 4.48 sec) H2_H2O_ec.inp OK ( 10.44 sec) H2_H2O_ecprim.inp OK ( 6.59 sec) 2H2O_ecmao.inp OK ( 23.19 sec) 2H2O_ecmao2.inp OK ( 12.46 sec) HF_ec_dipole.inp OK ( 14.14 sec) HF_ec_voronoi.inp OK ( 13.32 sec) HF_ec_field.inp OK ( 14.65 sec) H2O_ec_trs4.inp OK ( 5.25 sec) N2_ec_tc2.inp OK ( 5.61 sec) H2O_ec_sign.inp OK ( 4.55 sec) H2O_ec_otdiag_gs.inp OK ( 4.25 sec) H2O_ec_otdiag_atomic.inp OK ( 4.42 sec) N2_ec.inp OK ( 7.87 sec) H2O_ec.inp OK ( 7.01 sec) H2_H2O_KSKGeH_AO_grad.inp OK ( 19.61 sec) H2_H2O_KSKGeH_MO_grad.inp OK ( 17.31 sec) H2_H2O_LSKGaH_AO_grad.inp OK ( 3.20 sec) H2_H2O_LSKGaH_MO_grad.inp OK ( 2.90 sec) H2_H2O_KSKGeH_AO_an.inp OK ( 10.44 sec) H2_H2O_KSKGeH_MO_an.inp OK ( 38.56 sec) H2_H2O_LSKGaH_AO_an.inp OK ( 5.52 sec) H2_H2O_LSKGaH_MO_an.inp OK ( 4.42 sec) H2O_KSH_MO_an.inp OK ( 1.82 sec) H2O_KSH_AO_numdiag.inp OK ( 8.32 sec) N2_ec-hfx.inp OK ( 13.06 sec) N2_ec-hfx-admm.inp OK ( 15.70 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-ec (68 of 303) done in 279.10 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-ec-force N2_t01.inp OK ( 14.06 sec) N2_t02.inp OK ( 22.85 sec) N2_t03.inp OK ( 23.03 sec) N2_t04.inp OK ( 11.83 sec) N2_t05.inp OK ( 21.71 sec) N2_t06.inp OK ( 29.83 sec) N2_t07.inp OK ( 11.85 sec) N2_t08.inp OK ( 9.03 sec) N2_t08b.inp OK ( 9.50 sec) N2_t09.inp OK ( 12.54 sec) N2_t10.inp OK ( 16.95 sec) N2_t11.inp OK ( 24.38 sec) N2_t12.inp OK ( 25.33 sec) N2_t13.inp OK ( 22.12 sec) N2_t14.inp OK ( 23.32 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-ec-force (69 of 303) done in 278.32 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-p-efield H2O-field-gopt.inp OK ( 6.38 sec) H2O-field-gopt-lsd.inp OK ( 10.47 sec) H2O-field.inp OK ( 2.34 sec) H2O-field-lsd.inp OK ( 3.44 sec) HF-field.inp OK ( 12.64 sec) HF-field-gopt.inp OK ( 34.25 sec) HF-field-debug.inp OK ( 62.24 sec) HF-dfilter-debug.inp OK ( 39.17 sec) HF-dfield-gopt.inp OK ( 25.72 sec) HF-dfield.inp OK ( 13.17 sec) HF-dfield-debug.inp OK ( 58.42 sec) HF-loc-field.inp OK ( 13.70 sec) HF-loc-field-gopt.inp OK ( 37.84 sec) HF-loc-field-debug.inp OK ( 30.00 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-p-efield (70 of 303) done in 349.78 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/Pimd/regtest-2 water-micro-helium.inp OK ( 50.37 sec) water-micro-helium-therminit.inp OK ( 50.94 sec) w512_pint_nose.inp OK ( 17.10 sec) w512_pint_gle.inp OK ( 19.10 sec) w512_pint_pile.inp OK ( 19.16 sec) w512_pint_piglet.inp OK ( 51.22 sec) w512_pint_qtb_fp0.inp OK ( 21.88 sec) w512_pint_qtb_fp1.inp OK ( 21.61 sec) w512_pint_qtb_fp1-1.restart OK ( 25.20 sec) centroid_velocity_init.inp OK ( 1.64 sec) he32_density.inp OK ( 11.11 sec) he32_only_worm.inp OK ( 30.77 sec) he32_only_worm_restart.inp OK ( 35.64 sec) water-in-helium-worm.inp OK ( 30.89 sec) water-in-helium-striding.inp OK ( 32.54 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/Pimd/regtest-2 (71 of 303) done in 419.17 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-tddfpt-force-3 h2o_f21.inp OK ( 22.36 sec) h2o_f22.inp OK ( 20.66 sec) h2o_f23.inp OK ( 39.04 sec) h2o_f24.inp OK ( 39.32 sec) h2o_f26.inp OK ( 32.12 sec) h2o_f27.inp OK ( 40.33 sec) h2o_f28.inp OK ( 32.17 sec) h2o_f29.inp OK ( 15.75 sec) h2o_f30.inp OK ( 30.89 sec) h2o_f31.inp OK ( 31.93 sec) h2o_f32.inp OK ( 23.73 sec) h2o_f33.inp OK ( 44.01 sec) h2o_f34.inp OK ( 44.80 sec) h2o_f35.inp OK ( 41.39 sec) h2o_f36.inp OK ( 90.13 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-tddfpt-force-3 (72 of 303) done in 548.62 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/DFTB/regtest-scc ch2o-1.inp OK ( 1.46 sec) ch2o-2.inp OK ( 1.16 sec) ch2o-3.inp OK ( 1.79 sec) H+.inp OK ( 2.13 sec) ch2o-4.inp OK ( 1.73 sec) ch2o-5.inp OK ( 3.61 sec) ch2o.inp OK ( 1.01 sec) ch2o-r.inp OK ( 1.04 sec) ch2o-p.inp OK ( 1.05 sec) co.inp OK ( 1.08 sec) h2o-1.inp OK ( 5.38 sec) h2o-2.inp OK ( 4.22 sec) h2o-3.inp OK ( 5.77 sec) h2o-4.inp OK ( 5.61 sec) h2o.inp OK ( 2.85 sec) h2o_hb_corr.inp OK ( 5.65 sec) ch2o-ot1.inp OK ( 1.32 sec) ch2o-ot2.inp OK ( 1.25 sec) ch2o-ot3.inp OK ( 1.30 sec) ch2o-ot4.inp OK ( 1.33 sec) ch2o-ot6.inp OK ( 1.21 sec) h2o-5.inp OK ( 6.77 sec) test-lsd.inp OK ( 3.02 sec) fa_atprop.inp OK ( 1.46 sec) fa2_atprop.inp OK ( 1.05 sec) h2o_atprop.inp OK ( 15.08 sec) h2o_md.inp OK ( 9.29 sec) h2o_emd.inp OK ( 7.44 sec) h2o_rtp.inp OK ( 3.43 sec) c2h2_emd_mix.inp OK ( 9.10 sec) h2o_hb_corr_1.inp OK ( 5.60 sec) h2o_hb_corr_2.inp OK ( 5.62 sec) h2o_disp1.inp OK ( 3.35 sec) h2o_disp2.inp OK ( 3.33 sec) h2o_disp3.inp OK ( 12.69 sec) h2o-6.inp OK ( 17.18 sec) h2o-7.inp OK ( 20.30 sec) h2o-atprop1.inp OK ( 23.60 sec) h2o-atprop2.inp OK ( 24.04 sec) h2o-atprop3.inp OK ( 11.94 sec) c_kp1.inp OK ( 29.40 sec) c_kp2.inp OK ( 20.47 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/DFTB/regtest-scc (73 of 303) done in 286.05 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-ls-rtp H2O-ls-emd.inp OK ( 10.62 sec) H2O-ls-emd-ewindow.inp OK ( 7.93 sec) H2O-ls-emd-ngs.inp OK ( 4.70 sec) H2O-ls-rtp-bch.inp OK ( 5.11 sec) H2O-ls-rtp.inp OK ( 8.19 sec) H2O-ls-rtp-scf-restart.inp OK ( 2.75 sec) H2O-ls-emd-scf-restart.inp OK ( 3.58 sec) H2O-ls-emd-mcweeny.inp OK ( 10.12 sec) H2O-ls-emd-mcweeny-rt-restart.inp OK ( 3.80 sec) emd-KG.inp OK ( 6.67 sec) H2plus-ls-rtp.inp OK ( 6.01 sec) H2plus-ls-rtp2.inp OK ( 5.34 sec) H2O-ls-emd-mixing.inp OK ( 16.84 sec) Ar_mixed_aa_planar-rtp-osc-field.inp OK ( 117.74 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-ls-rtp (74 of 303) done in 209.40 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-pao-2 H2O_ref.inp OK ( 4.21 sec) H2O_pao_exp.inp OK ( 23.86 sec) H2O_pao_fock.inp OK ( 54.17 sec) H2O_pao_rotinv.inp OK ( 126.64 sec) H2O_pao_eq_prim.inp OK ( 2.56 sec) H2O_pao_gth.inp OK ( 54.52 sec) H2O_pao_exp_cluster.inp OK ( 2.92 sec) H2O_pao_exp_cluster_sp.inp OK ( 2.45 sec) H2O_pao_exp_sp.inp OK ( 2.43 sec) H2O_pao_exp_cluster_MD.inp OK ( 50.27 sec) H2O_pao_exp_hybrid.inp OK ( 10.50 sec) H2O_pao_fock_hybrid.inp OK ( 16.86 sec) H2O_pao_rotinv_hybrid.inp OK ( 44.92 sec) H2O_pao_gth_hybrid.inp OK ( 6.36 sec) H2O_ref2.inp OK ( 4.18 sec) H2O_pao_rotinv_restart.inp OK ( 4.13 sec) H2O_pao_check_grad.inp OK ( 27.92 sec) H2O_pao_mixing.inp OK ( 32.59 sec) H2O_pao_minimal.inp OK ( 4.68 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-pao-2 (75 of 303) done in 476.16 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-rel h2o-1.inp OK ( 12.97 sec) h2o-2.inp OK ( 13.94 sec) h2o-3.inp OK ( 44.77 sec) h2o-4.inp OK ( 47.46 sec) h2o-5.inp OK ( 41.28 sec) Hg_rel.inp OK ( 108.23 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-rel (76 of 303) done in 268.65 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/DFTB/regtest-scc-2 base1.inp OK ( 2.96 sec) base2.inp OK ( 22.14 sec) base3.inp OK ( 40.60 sec) str1.inp OK ( 18.60 sec) str2.inp OK ( 106.14 sec) str3.inp OK ( 110.24 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/DFTB/regtest-scc-2 (77 of 303) done in 300.68 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-gpw-4 H2O-5.inp OK ( 3.31 sec) H2O-6.inp OK ( 1.90 sec) H2-geo-1.inp OK ( 3.01 sec) H2-geo-2.inp OK ( 7.36 sec) H2-geo-3.inp OK ( 6.30 sec) H2-geo-4.inp OK ( 16.82 sec) H2-geo-5.inp OK ( 37.22 sec) Cu.inp OK ( 4.80 sec) H2O-debug-1.inp OK ( 7.83 sec) H2O-debug-2.inp OK ( 4.11 sec) H2O-debug-3.inp OK ( 2.88 sec) H2O-debug-4.inp OK ( 3.04 sec) H2O-debug-5.inp OK ( 13.87 sec) H2O-debug-6.inp OK ( 25.39 sec) H2O-debug-7.inp OK ( 22.52 sec) C2H4-meta.inp OK ( 3.29 sec) test-pdb.inp OK ( 7.35 sec) H2O+SC.inp OK ( 4.97 sec) spin_restraint.inp OK ( 6.93 sec) H2O-meta_g.inp OK ( 11.43 sec) H2O-meta_hydro.inp OK ( 12.69 sec) H2O-7.inp OK ( 4.71 sec) H2O_wavelet_free.inp OK ( 3.91 sec) H2O_wavelet_free2.inp OK ( 3.76 sec) H2O_wavelet_XZ.inp OK ( 3.56 sec) NO2-EFG-1.inp OK ( 3.66 sec) H2O-8.inp OK ( 3.07 sec) H2O-9.inp OK ( 14.87 sec) H.inp OK ( 3.11 sec) basis_none_1.inp OK ( 26.61 sec) basis_none_2.inp OK ( 19.08 sec) cell-1.inp OK ( 3.06 sec) cell-2.inp OK ( 2.79 sec) He3_multi_ddapc.inp OK ( 4.19 sec) N.inp OK ( 2.67 sec) N_notfixedMM.inp OK ( 2.64 sec) h2o-otdiag.inp OK ( 7.14 sec) h2o-diag.inp OK ( 1.92 sec) h2o-diag-sub.inp OK ( 3.22 sec) h2o-otdiag-lsd.inp OK ( 7.57 sec) H2O-extpot.inp OK ( 9.27 sec) H-extpot.inp OK ( 3.61 sec) H2O-analytic_vee.inp OK ( 11.82 sec) H2O-read_cube.inp OK ( 8.06 sec) 2H2O_meta_welltemp.inp OK ( 7.68 sec) ND3_meta_welltemp.inp OK ( 4.49 sec) H2O-gapw.inp OK ( 5.22 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-gpw-4 (78 of 303) done in 378.73 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-gpw-2-3 hcn_ts.inp OK ( 11.75 sec) hcn_ts_r.inp OK ( 11.08 sec) hcn_ts_kdimer.inp OK ( 10.25 sec) hcn_ts_fix_e.inp OK ( 22.62 sec) hcn_ts_fix_x.inp OK ( 23.07 sec) hcn_ts_fix_y.inp OK ( 22.94 sec) hcn_ts_fix_z.inp OK ( 22.76 sec) hcn_md.inp OK ( 14.60 sec) hcn_meta_coord.inp OK ( 16.77 sec) hcn_meta_chaincoord.inp OK ( 16.20 sec) hcn_meta_chaincoord_kind.inp OK ( 16.21 sec) H2O_meta_pop.inp OK ( 16.44 sec) H2O_meta_langevin.inp OK ( 21.04 sec) Au13ico_mtd.inp OK ( 77.42 sec) Au12_rmsd_AB_mtd.inp OK ( 54.81 sec) Au12_rmsd_A_mtd.inp OK ( 54.82 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-gpw-2-3 (79 of 303) done in 412.76 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp OK ( 156.52 sec) tyrosine_NVT.inp OK ( 34.75 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QMMM/SE/regtest-force-mixing (80 of 303) done in 191.27 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp OK ( 21.61 sec) CH4-ADMMS-stress-tensor-numerical.inp OK ( 100.59 sec) H2O-ADMMP-OPTX.inp OK ( 6.47 sec) H2O-ADMMS.inp OK ( 8.62 sec) H2O-ADMMQ_debug_forces.inp OK ( 56.93 sec) O2-triplett-ADMMP-debug_forces.inp OK ( 77.58 sec) O2-triplett-ADMMS.inp OK ( 15.26 sec) H2O-ADMMS-OPTX.inp OK ( 7.96 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-admm-qps (81 of 303) done in 295.01 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-plus_u H2O-rks-diag.inp OK ( 5.87 sec) H2O-rks-otcg.inp OK ( 7.00 sec) H2O-uks-diag.inp OK ( 6.18 sec) H2O-uks-otcg.inp OK ( 10.21 sec) H2O-rks-diag-mulliken.inp OK ( 6.05 sec) H2O-rks-otcg-mulliken.inp OK ( 14.36 sec) H2O-uks-diag-mulliken.inp OK ( 6.91 sec) H2O-uks-otcg-mulliken.inp OK ( 22.89 sec) H2O-rks-diag-lowdin.inp OK ( 3.15 sec) H2O-rks-otcg-lowdin.inp OK ( 1.64 sec) H2O-uks-diag-lowdin.inp OK ( 3.64 sec) H2O-uks-otcg-lowdin.inp OK ( 4.65 sec) H2O-rks-u_ramping.inp OK ( 15.80 sec) H2O-uks-u_ramping.inp OK ( 26.58 sec) H2O-rks-u_ramping_reset.inp OK ( 20.78 sec) H2O-uks-u_ramping_reset.inp OK ( 32.07 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-plus_u (82 of 303) done in 187.77 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-hfx H2O-hfx-1.inp OK ( 5.77 sec) H2O-hfx-2.inp OK ( 5.88 sec) H2O-hfx-3.inp OK ( 6.07 sec) CH-hfx-md.inp OK ( 14.75 sec) CH-hfx-md-2.inp OK ( 15.10 sec) H2O_pw.inp OK ( 8.44 sec) H2O_pw_a.inp OK ( 8.00 sec) H2O_pw_b.inp OK ( 8.05 sec) 4H2O-disk.inp OK ( 17.31 sec) 4H2O-mix-disk-ram.inp OK ( 18.26 sec) 4H2O-mix-disk-ram-on-the-fly.inp OK ( 48.01 sec) H2O-hfx-emd.inp OK ( 46.44 sec) H2O-hfx-emd-restart.inp OK ( 35.39 sec) H2O-hfx-emd-ngs.inp OK ( 37.73 sec) H2O-hfx-atprop.inp OK ( 5.18 sec) H2O-hfx-ls-emd.inp OK ( 31.68 sec) H2O-hfx-ls-rtp.inp OK ( 13.35 sec) H2O-hfx-ls-rtp-bch.inp OK ( 13.11 sec) H2O-hfx-ls-emd-bch.inp OK ( 26.38 sec) H2O-hfx-ls-emd-ngs.inp OK ( 37.27 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-hfx (83 of 303) done in 402.16 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-ot C2H4-init.inp OK ( 1.96 sec) C2H4.inp OK ( 6.09 sec) He2_ddapc_constraint.inp OK ( 6.79 sec) He2_ddapc_constraint-2.inp OK ( 6.74 sec) He2_ddapc_constraint-3.inp OK ( 8.14 sec) He2_none.inp OK ( 3.94 sec) He2_none_full_all.inp OK ( 8.12 sec) He2_none_full_single.inp OK ( 7.32 sec) He2_none_full_inverse.inp OK ( 7.09 sec) He2_lumos.inp OK ( 19.07 sec) H2O-geo-ot-evals.inp OK ( 3.40 sec) H2O-geo-ot-mols.inp OK ( 5.66 sec) H2O-geo-ot-pdos.inp OK ( 10.75 sec) H2O-geo-pdos.inp OK ( 8.55 sec) H2O-geo-pdos_comp.inp OK ( 14.16 sec) H2O-geo-ot-pdos-lumo-comp.inp OK ( 16.15 sec) H2O-geo-pdos_comp_list.inp OK ( 13.83 sec) H2O-geo-ot-lumo-all.inp OK ( 8.39 sec) sic_ddapc_rt.inp OK ( 4.84 sec) He2_ddapc_constraint-4.inp OK ( 6.66 sec) H2-BECKE-MD.inp OK ( 32.22 sec) H2-diffBECKE-ET_coupling.inp OK ( 18.29 sec) sic_energy.inp OK ( 2.16 sec) C2H4-elf.inp OK ( 4.34 sec) He_a_xyz.inp OK ( 1.34 sec) He_a_xz.inp OK ( 1.43 sec) He_a_yz.inp OK ( 1.47 sec) He_a_xy.inp OK ( 1.44 sec) He_a_x.inp OK ( 1.53 sec) He_a_y.inp OK ( 1.46 sec) He_a_z.inp OK ( 1.44 sec) H2O-geo-dos-1.inp OK ( 9.02 sec) H2O-geo-dos-2.inp OK ( 8.75 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-ot (84 of 303) done in 252.51 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/Fist/regtest-7-1 uo2_shell_nve.inp OK ( 4.87 sec) uo2_shell_nve_r.inp OK ( 4.71 sec) uo2_shell_nvt.inp OK ( 4.71 sec) uo2_shell_nvt_res.inp OK ( 6.71 sec) uo2_shell_nvt_res_2.inp OK ( 6.63 sec) uo2_shell_npti_b.inp OK ( 4.87 sec) uo2_shell_npti.inp OK ( 4.99 sec) uo2_shell_npt300.inp OK ( 4.94 sec) uo2_shell_npt_msd.inp OK ( 1.14 sec) uo2_nvt-1.inp OK ( 1.42 sec) uo2_nvt.inp OK ( 1.41 sec) uo2_nvt_0.inp OK ( 2.64 sec) uo2_nvt_1.inp OK ( 1.22 sec) uo2_nvt_2.inp OK ( 2.62 sec) uo2_nvt_3.inp OK ( 2.56 sec) uo2_nvt_4.inp OK ( 2.72 sec) uo2_shell_nvt_shnose.inp OK ( 4.87 sec) uo2_shell_nvt_shnose_r.inp OK ( 4.94 sec) uo2_shell_nvt_shnose_b.inp OK ( 5.14 sec) uo2_shell_nvt_shnose_c.inp OK ( 4.99 sec) uo2_shell_nvt_shnosemass.inp OK ( 5.10 sec) uo2_shell_nvt_shnosemass_r.inp OK ( 5.48 sec) uo2_shell_nve_shnose.inp OK ( 7.54 sec) uo2_shell_nvt_tkind.inp OK ( 4.98 sec) uo2_shell_nvt_tkind_1.inp OK ( 4.89 sec) uo2_shell_nvt_shCSVR.inp OK ( 5.15 sec) uo2_shell_nvt_shCSVR_NOSE.inp OK ( 5.00 sec) uo2_shell_nvt_shCSVR_R.inp OK ( 4.74 sec) uo2_shell_npe_1.inp OK ( 5.31 sec) uo2_shell_npe_2.inp OK ( 5.40 sec) uo2_shell_npe_2res.inp OK ( 5.10 sec) uo2_shell_npe_3.inp OK ( 5.13 sec) uo2_shell_npe_4.inp OK ( 5.35 sec) uo2_shell_npe_5.inp OK ( 5.30 sec) uo2_shell_npe_6.inp OK ( 5.21 sec) uo2_shell_nve_vdt.inp OK ( 10.71 sec) uo2_shell_nve_vdt_r.inp OK ( 10.41 sec) uo2_shell_npt_vdt.inp OK ( 11.38 sec) uo2_shell_npt_vdt_2.inp OK ( 11.28 sec) uo2_shell_nve_dsc.inp OK ( 9.07 sec) uo2_shell_npt_dsc.inp OK ( 20.09 sec) uo2_shell_nve_zbl.inp OK ( 8.01 sec) uo2_shell_nve_cascade.inp OK ( 7.71 sec) UO2-4x4x4-core-forces.inp OK ( 4.98 sec) UO2-4x4x4-core-shell-debug.inp OK ( 6.75 sec) UO2-4x4x4-shell-forces.inp OK ( 4.55 sec) UO2-4x4x4-autofit.inp OK ( 5.01 sec) UO2-2x2x2-conn_user.inp OK ( 1.27 sec) UO2-2x2x2-conn_user_nvt.inp OK ( 1.51 sec) UO2-2x2x2-coord-0.inp OK ( 1.22 sec) UO2-2x2x2-coord-1.inp OK ( 1.37 sec) UO2-2x2x2-coord-2.inp OK ( 1.30 sec) UO2-2x2x2-coord-3.inp OK ( 1.34 sec) UO2-2x2x2-coord-scaled-1.inp OK ( 1.40 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/Fist/regtest-7-1 (85 of 303) done in 277.12 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp OK ( 34.86 sec) Ar_mixed_planar.inp OK ( 30.98 sec) Ar_mixed_aa_planar-ns_cell.inp OK ( 6.17 sec) Ar_spatial_dep_dielec.inp OK ( 25.93 sec) Ar_mixed_aa_planar-osc-field.inp OK ( 66.59 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-ps-implicit-1-3 (86 of 303) done in 164.53 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-mp2-grad H2O_grad_mme.inp OK ( 33.04 sec) H2O_grad_gpw.inp OK ( 26.97 sec) H2_H2_no_freeHFX.inp OK ( 11.11 sec) O2_dyn.inp OK ( 14.22 sec) O2_dyn_mme.inp OK ( 35.72 sec) CH_dyn_screen.inp OK ( 22.39 sec) MOM_MP2_geoopt.inp OK ( 20.16 sec) H2O_MD_mme.inp OK ( 26.26 sec) H2_MP2_debug.inp OK ( 32.60 sec) H2O_grad_ri-hfx.inp OK ( 21.66 sec) O2_dyn_ri-hfx.inp OK ( 24.76 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-mp2-grad (87 of 303) done in 268.89 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp OK ( 64.44 sec) H2O_mixed_periodic_planar.inp OK ( 73.25 sec) H2O_spatial_rho_dep_dielec.inp OK ( 41.06 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-ps-implicit-2-2 (88 of 303) done in 178.75 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-gpw-3 H+.inp OK ( 2.31 sec) H+.TI.inp OK ( 2.20 sec) He2H-.inp OK ( 2.04 sec) H+-bloechl.inp OK ( 1.88 sec) He2H-bloechl-md.inp OK ( 2.88 sec) He2H-bloechl.inp OK ( 1.83 sec) H2O-bloechl.inp OK ( 7.23 sec) H2O-bloechl-Spl.inp OK ( 7.89 sec) H2O-bloechl-restraint.inp OK ( 8.44 sec) CN.inp OK ( 2.14 sec) rsgrid-dist-1.inp OK ( 9.42 sec) 2H2O_bsse.inp OK ( 4.12 sec) 2H2O_bsse_r.inp OK ( 2.87 sec) 3H2O_bsse.inp OK ( 7.11 sec) 3H2O_bsse_multi_LIST.inp OK ( 6.76 sec) OH-H2O-bsse.inp OK ( 16.08 sec) H2O-langevin-1.inp OK ( 3.28 sec) H2O-langevin-2.inp OK ( 2.70 sec) H2O-ref-1.inp OK ( 3.75 sec) H2O-ref-2.inp OK ( 2.85 sec) H2O-ata.inp OK ( 3.45 sec) CN-lowdin.inp OK ( 2.11 sec) H-ROKS.inp OK ( 2.42 sec) N-ROKS.inp OK ( 2.72 sec) O2-ROKS.inp OK ( 7.09 sec) H+solv1.inp OK ( 6.63 sec) H2O-solv.inp OK ( 6.32 sec) H2O-solv2.inp OK ( 6.19 sec) H2O-xc_none.inp OK ( 5.02 sec) dynamics.inp OK ( 2.01 sec) CH3OH.inp OK ( 2.08 sec) rsgrid-dist-2.inp OK ( 6.86 sec) rsgrid-dist-3.inp OK ( 6.76 sec) dynamics-2.inp OK ( 6.18 sec) ghost_overlap.inp OK ( 4.39 sec) ghost_overlap_vdw.inp OK ( 4.42 sec) NO2-mulliken.inp OK ( 6.33 sec) NO2-lowdin.inp OK ( 6.50 sec) O2-UKS-GPW-relax_multip.inp OK ( 2.69 sec) H2O-UKS-GPW-relax_multip.inp OK ( 12.95 sec) O2-UKS-OTdiag-relax_multip.inp OK ( 39.69 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-gpw-3 (89 of 303) done in 240.61 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-pao-1 H2_ref.inp OK ( 3.12 sec) H2_pao_exp.inp OK ( 31.92 sec) H2_pao_fock.inp OK ( 30.09 sec) H2_pao_rotinv.inp OK ( 9.00 sec) H2_pao_gth.inp OK ( 18.55 sec) H2_pao_MD.inp OK ( 12.17 sec) H2_pao_exp_checkgrad.inp OK ( 5.31 sec) H2_pao_fock_checkgrad.inp OK ( 9.40 sec) H2_pao_rotinv_checkgrad.inp OK ( 6.33 sec) H2_pao_gth_checkgrad.inp OK ( 16.58 sec) H2_pao_fock_checkforces.inp OK ( 7.95 sec) H2_pao_rotinv_checkforces.inp OK ( 9.12 sec) H2O_hybrid_ML.inp OK ( 4.45 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-pao-1 (90 of 303) done in 163.99 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QMMM/QS/regtest-1 Ar-qmmm.inp OK ( 1.70 sec) H2O-qmmm-gauss-1.inp OK ( 15.98 sec) H2O-qmmm-gauss-2.inp OK ( 2.82 sec) H2O-qmmm-gauss-3.inp OK ( 3.15 sec) H2O-qmmm-gauss-4.inp OK ( 5.43 sec) H2O-qmmm-gauss-5.inp OK ( 2.80 sec) H2O-qmmm-gauss-6.inp OK ( 2.88 sec) H2O-qmmm-gauss-7.inp OK ( 3.09 sec) H2O-qmmm-gauss-8.inp OK ( 3.12 sec) H2O-qmmm-gauss-9.inp OK ( 2.56 sec) H2O-qmmm-gauss-10.inp OK ( 2.54 sec) H2O-qmmm-gauss-11.inp OK ( 3.64 sec) H2O-qmmm-gauss-12.inp OK ( 2.89 sec) H2O-qmmm-gauss-13.inp OK ( 5.51 sec) H2O-qmmm-none-1.inp OK ( 4.08 sec) H2O-qmmm-gauss-14.inp OK ( 9.80 sec) H2O-qmmm-gauss-15.inp OK ( 2.93 sec) H2O-qmmm-gauss-16.inp OK ( 5.26 sec) H2O-qmmm-gauss-17.inp OK ( 5.06 sec) H2O-qmmm-gauss-18.inp OK ( 7.60 sec) H2O-qmmm-gauss-19.inp OK ( 7.81 sec) H2O-qmmm-none-force-mixing-1.inp OK ( 39.51 sec) H2O-qmmm-gauss-force-mixing-1.inp OK ( 55.26 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QMMM/QS/regtest-1 (91 of 303) done in 195.41 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/ATOM/regtest-pseudo C-HF-q4.inp OK ( 29.25 sec) C-HF-q4-semi.inp OK ( 23.10 sec) C-rsPBE-q4-semi.inp OK ( 24.15 sec) C-rsPBE-q4-num.inp OK ( 9.99 sec) C-rsPBE-q4-num-herm.inp OK ( 9.85 sec) H-B3LYP-q1.inp OK ( 22.81 sec) O-B97-q6.inp OK ( 40.65 sec) O-PBE0-q6.inp OK ( 15.64 sec) O_KG.inp OK ( 1.26 sec) C_nlcc_1.inp OK ( 1.35 sec) C_nlcc_2.inp OK ( 3.11 sec) C_nlcc_3.inp OK ( 45.02 sec) C_nlcc_4.inp OK ( 142.64 sec) upf1.inp OK ( 1.74 sec) upf2.inp OK ( 1.69 sec) ecp1.inp OK ( 1.08 sec) ecp2.inp OK ( 1.18 sec) ecp3.inp OK ( 1.20 sec) C_basis1.inp OK ( 1.47 sec) C_basis2.inp OK ( 1.00 sec) C_basis3.inp OK ( 1.43 sec) C_grb.inp OK ( 3.02 sec) C_grb2.inp OK ( 2.78 sec) Li_NLCC.inp OK ( 13.21 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/ATOM/regtest-pseudo (92 of 303) done in 398.62 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/Fist/regtest-12 water_3_dist_2.inp OK ( 3.07 sec) water_3_dist_3.inp OK ( 2.98 sec) water32_hbonds_3.inp OK ( 1.02 sec) water32_hbonds_4.inp OK ( 1.11 sec) water_massive.inp OK ( 7.55 sec) water_3_dist_startC.inp OK ( 3.38 sec) acn-3.inp OK ( 3.13 sec) H2O-fixd-rest.inp OK ( 1.14 sec) H2O-fixd-rest-2.inp OK ( 1.13 sec) H2O-restraint_1.inp OK ( 1.17 sec) H2O-restraint_2.inp OK ( 1.22 sec) ethene_colv3.inp OK ( 2.35 sec) nh3_4x6_fixd.inp OK ( 1.89 sec) water_3_g3x3_fxd.inp OK ( 2.26 sec) test_pair.inp OK ( 1.14 sec) test_ub1.inp OK ( 0.86 sec) test_ub2.inp OK ( 1.02 sec) mfi.inp OK ( 3.75 sec) water_3_dist_inter.inp OK ( 3.06 sec) water_3_dist_inter2.inp OK ( 3.05 sec) water_3_dist_mix.inp OK ( 2.92 sec) H2O-constr_1_ext.inp OK ( 1.05 sec) H2O-restraint_1_ext.inp OK ( 1.06 sec) nh3_4x6_ext.inp OK ( 1.84 sec) nh3_r4x6_ext.inp OK ( 1.95 sec) water_3_g3x3_ext.inp OK ( 2.92 sec) water_3_rg3x3_ext.inp OK ( 2.87 sec) H2OFe-5_75-3.inp OK ( 4.64 sec) H2OFe-5_75-4.inp OK ( 4.13 sec) H2OFe-5_75-5.inp OK ( 4.36 sec) H2OFe-5_75-6.inp OK ( 4.73 sec) H2OFe-5_75-7.inp OK ( 4.69 sec) water_3_dist_2_restr.inp OK ( 2.87 sec) interface.inp OK ( 1.01 sec) interface-2.inp OK ( 1.01 sec) mfi_geo.inp OK ( 3.04 sec) mfi_geo2.inp OK ( 4.34 sec) mfi_geo3.inp OK ( 5.04 sec) nh3_fixd_x.inp OK ( 2.37 sec) nh3_fixd_xy.inp OK ( 2.20 sec) nh3_fixd_y.inp OK ( 2.47 sec) nh3_fixd_z.inp OK ( 2.46 sec) argon_opt_cell.inp OK ( 17.32 sec) argon_opt_cell_ks.inp OK ( 13.71 sec) argon_opt_cell_md.inp OK ( 2.48 sec) Si_tersoff.inp OK ( 4.09 sec) nptf_ortho.inp OK ( 2.17 sec) nptf_ortho_screen.inp OK ( 2.09 sec) bonded-1.inp OK ( 1.23 sec) bonded-2.inp OK ( 1.31 sec) ch4legendre.inp OK ( 0.87 sec) bonded-3.inp OK ( 1.23 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/Fist/regtest-12 (93 of 303) done in 156.73 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-rtp-3 wfn_mix_0.inp OK ( 12.36 sec) wfn_mix_1.inp OK ( 5.96 sec) wfn_mix_2.inp OK ( 22.84 sec) wfn_mix_loc-0.inp OK ( 17.60 sec) wfn_mix_loc-1.inp OK ( 8.95 sec) wfn_mix_loc_mark-0.inp OK ( 17.41 sec) wfn_mix_loc_mark-1.inp OK ( 5.72 sec) H2O_excit_emd.inp OK ( 17.24 sec) H2O-delta-01.inp OK ( 40.65 sec) H2O-delta-02.inp OK ( 20.42 sec) H2O-delta-03.inp OK ( 43.28 sec) H2O-delta-04.inp OK ( 20.41 sec) H2O_added_mos_emd.inp OK ( 10.34 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-rtp-3 (94 of 303) done in 243.20 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-ps-implicit-2-1 H2O_periodic.inp OK ( 82.05 sec) H2plus2_implicit_md.inp OK ( 58.52 sec) Hplus_dbl_cstr_md.inp OK ( 29.99 sec) H2O_dbl_cstr_otcg.inp OK ( 33.04 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-ps-implicit-2-1 (95 of 303) done in 203.60 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-ri-rpa RI_RPA_H2O.inp OK ( 16.62 sec) RI_RPA_H2O_overlap_metric.inp OK ( 15.44 sec) RI_RPA_CH3.inp OK ( 20.97 sec) RI_RPA_H2O_SYRK.inp OK ( 14.67 sec) RI_RPA_minimax_H_atom.inp OK ( 7.83 sec) RI_RPA_H2O_minimax.inp OK ( 15.76 sec) RI_RPA_H2O_PBE0.inp OK ( 16.97 sec) RI_RPA_H2O_PBE0_ADMM1.inp OK ( 22.10 sec) RI_RPA_H2O_Obara_Saika.inp OK ( 8.84 sec) RI_RPA_H2O_svd.inp OK ( 16.37 sec) RI_RPA_H2O_overlap_metric_svd.inp OK ( 14.63 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-ri-rpa (96 of 303) done in 170.20 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/SE/regtest-3-2 H2_check.inp OK ( 0.91 sec) O2.inp OK ( 6.81 sec) H2O-3.inp OK ( 21.55 sec) N3-rp_colvar.inp OK ( 25.09 sec) Periclase.inp OK ( 8.14 sec) Periclase_2.inp OK ( 16.71 sec) H2O-MNDO-KDSOd.inp OK ( 8.06 sec) LM-KSDO.inp OK ( 13.52 sec) LM-KSDO-D.inp OK ( 19.47 sec) SiO2.inp OK ( 22.64 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/SE/regtest-3-2 (97 of 303) done in 142.89 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-gpw-8 bug_ai_moments.inp OK ( 2.01 sec) si8_broy_stm.inp OK ( 11.65 sec) si8_broy_wc.inp OK ( 8.66 sec) si8_broy_wc_crazy.inp OK ( 9.06 sec) si8_broy_wc_crazy_ene.inp OK ( 9.44 sec) si8_broy_dav_t300.inp OK ( 14.27 sec) si8_broy_dav_t300_r.inp OK ( 21.13 sec) si8_broy_dav_t5000_r.inp OK ( 15.03 sec) si8_broy_dav_t300_lsd.inp OK ( 24.26 sec) si8_broy_std_md.inp OK ( 39.89 sec) si8_broy_dav_md.inp OK ( 41.34 sec) si8_broy_davsparse_md.inp OK ( 39.15 sec) si8_broy_ch.inp OK ( 24.45 sec) mao_1.inp OK ( 25.19 sec) mao_2.inp OK ( 25.36 sec) mao_3.inp OK ( 25.79 sec) mao_4.inp OK ( 25.70 sec) mao_5.inp OK ( 8.53 sec) local_energy.inp OK ( 10.16 sec) local_stress.inp OK ( 45.78 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-gpw-8 (98 of 303) done in 426.84 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp OK ( 7.48 sec) ZrF2-PM6.inp OK ( 2.79 sec) Hg_cat.inp OK ( 1.41 sec) Hg_dicat.inp OK ( 1.00 sec) Hg_dicat2.inp OK ( 0.93 sec) Hg_dicat3.inp OK ( 1.02 sec) Fe2.inp OK ( 1.76 sec) FeC.inp OK ( 1.50 sec) FeH_1cat.inp OK ( 1.51 sec) FeH_7cat.inp OK ( 1.52 sec) FeH_8cat.inp OK ( 1.46 sec) FeH_9cat.inp OK ( 0.96 sec) Pt-cis-2xpet3Cl2-si.inp OK ( 6.62 sec) Pt-cis-2xpet3Cl2-si-noc.inp OK ( 7.01 sec) CH3Cl2.inp OK ( 3.66 sec) c2h5cl.inp OK ( 30.28 sec) sio2.inp OK ( 10.79 sec) stp1.inp OK ( 1.27 sec) stp2.inp OK ( 1.35 sec) stp3.inp OK ( 1.51 sec) stp4.inp OK ( 1.55 sec) stp6.inp OK ( 1.29 sec) scan_zn_1w_cp2k.inp OK ( 6.66 sec) zn_1w_debug.inp OK ( 28.65 sec) H2O-32.inp OK ( 12.50 sec) O2-UKS-MNDO-relax_multip.inp OK ( 1.68 sec) 2h2o_disp1.inp OK ( 1.06 sec) 2h2o_disp2.inp OK ( 1.28 sec) 2h2o_disp3.inp OK ( 1.49 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/SE/regtest-2-2 (99 of 303) done in 141.96 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp OK ( 16.58 sec) O2-UKS-NMR-2.inp OK ( 18.20 sec) O2-UKS-NMR-3.inp OK ( 16.76 sec) O2-UKS-NMR-4.inp OK ( 7.30 sec) O2-UKS-NMR-5.inp OK ( 17.31 sec) O2-UKS-NMR-6.inp OK ( 17.58 sec) O2-UKS-NMR-7.inp OK ( 16.95 sec) O2-UKS-NMR-8.inp OK ( 17.78 sec) O2-UKS-NMR-9.inp OK ( 16.75 sec) O2-UKS-NMR-10.inp OK ( 18.19 sec) O2-UKS-NMR-11.inp OK ( 18.04 sec) O2-UKS-NMR-12.inp OK ( 16.80 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-nmr-uks-1 (100 of 303) done in 198.24 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-xc 1He_PBE.inp OK ( 0.90 sec) 1He_PBEsol.inp OK ( 0.89 sec) 1He_PBE0.inp OK ( 0.89 sec) 1He_PBEsol0.inp OK ( 0.85 sec) 3He_PBE.inp OK ( 0.85 sec) 3He_PBEsol.inp OK ( 0.89 sec) 3He_PBE0.inp OK ( 0.93 sec) 3He_PBEsol0.inp OK ( 0.88 sec) 1Ne_PBE.inp OK ( 0.88 sec) 1Ne_PBEsol.inp OK ( 0.93 sec) 1Ne_PBE0.inp OK ( 0.92 sec) 1Ne_PBEsol0.inp OK ( 0.87 sec) 1H2_PBE.inp OK ( 29.69 sec) 3H2_PBE.inp OK ( 49.16 sec) 1H2_PBEsol.inp OK ( 28.94 sec) 3H2_PBEsol.inp OK ( 50.05 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-xc (101 of 303) done in 168.51 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp OK ( 11.37 sec) evGW_H2O_PBE_default_values.inp OK ( 11.53 sec) G0W0_H2O_PBE_GAPW.inp OK ( 13.93 sec) G0W0_H2O_PBE0.inp OK ( 12.27 sec) G0W0_H2O_PBE0_30_pts.inp OK ( 24.49 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp OK ( 12.62 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp OK ( 11.74 sec) G0W0_H2O_PBE_periodic.inp OK ( 28.19 sec) G0W0_OH_PBE.inp OK ( 20.26 sec) G0W0_kpoints_from_Gamma.inp OK ( 9.19 sec) G0W0_kpoints_from_Gamma_RI_regularization_1E-3.inp OK ( 5.92 sec) G0W0_OH_PBE_svd.inp OK ( 19.21 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-gw-cubic (102 of 303) done in 180.73 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-as-1 h2_gapw_2-2.inp OK ( 8.64 sec) h2_gapw_2-2.inp OK ( 8.86 sec) h2_gapw_2-3.inp OK ( 9.30 sec) h2_gapw_2-3.inp OK ( 9.72 sec) h2_gapw_2-4.inp OK ( 10.39 sec) h2_gapw_2-4.inp OK ( 10.41 sec) h2_gapw_pp_2-2.inp OK ( 8.85 sec) h2_gapw_pp_2-2.inp OK ( 8.61 sec) h2_gapw_pp_2-3.inp OK ( 9.62 sec) h2_gapw_pp_2-3.inp OK ( 9.17 sec) h2_gapw_pp_2-4.inp OK ( 10.54 sec) h2_gapw_pp_2-4.inp OK ( 10.54 sec) h2_gpw_pp_2-2.inp OK ( 7.52 sec) h2_gpw_pp_2-2.inp OK ( 7.00 sec) h2_gpw_pp_2-3.inp OK ( 8.37 sec) h2_gpw_pp_2-3.inp OK ( 8.88 sec) h2_gpw_pp_2-4.inp OK ( 8.71 sec) h2_gpw_pp_2-4.inp OK ( 8.96 sec) h2o_gapw_2-2.inp OK ( 11.86 sec) h2o_gapw_2-2.inp OK ( 12.46 sec) ch2_gapw_2-3.inp OK ( 21.18 sec) ch2_gapw_2-3.inp OK ( 20.41 sec) ch2_gapw_pp_2-3.inp OK ( 20.89 sec) ch2_gapw_pp_2-3.inp OK ( 19.90 sec) ch2_gpw_pp_2-3.inp OK ( 19.35 sec) ch2_gpw_pp_2-3.inp OK ( 18.00 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-as-1 (103 of 303) done in 308.15 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-tddfpt-lri h2o_lri01_only_es.inp OK ( 34.85 sec) h2o_lri02_es_and_gs.inp OK ( 37.03 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-tddfpt-lri (104 of 303) done in 71.88 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-lvlshift c2h2-gpw-inverse.inp OK ( 19.36 sec) c2h2-gpw-inverse.inp OK ( 19.56 sec) c2h2-gpw-off.inp OK ( 18.84 sec) c2h2-gpw-off.inp OK ( 18.61 sec) c2h2-gpw-reduce.inp OK ( 19.74 sec) c2h2-gpw-reduce.inp OK ( 18.40 sec) c2h2-gpw-restore.inp OK ( 19.30 sec) c2h2-gpw-restore.inp OK ( 18.08 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-lvlshift (105 of 303) done in 151.88 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp OK ( 9.97 sec) H2O_pbe_libxc_tddfpt-s.inp OK ( 10.94 sec) H2O_lda_libxc_tddfpt-s.inp OK ( 10.07 sec) H2O_pbe_libxc_tddfpt-t_uks.inp OK ( 21.22 sec) H2O-hybrid-b3lyp_libxc.inp OK ( 8.28 sec) H2O-hybrid-wb97mv-libxc.inp OK ( 24.33 sec) H2O-hybrid-cam-lda0.inp OK ( 7.64 sec) H2O_lda_libxc_tddfpt-t_uks.inp OK ( 17.98 sec) H2O-tpssx_libxc.inp OK ( 7.95 sec) diamond_br89_libxc_uks.inp OK ( 87.53 sec) diamond_br89_libxc.inp OK ( 65.98 sec) H2O-tpss_lsd.inp OK ( 17.02 sec) H2O-old_interface.inp OK ( 3.72 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-libxc (106 of 303) done in 292.62 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-gapw-1 CO.inp OK ( 2.04 sec) CO_xastphh.inp OK ( 3.43 sec) CO_xastphh_r.inp OK ( 5.75 sec) CO_xastpfh.inp OK ( 8.00 sec) CH3SH_xastpfh_overlap.inp OK ( 48.35 sec) CH3SH_xastpfh_list.inp OK ( 16.11 sec) c8_pmix_gapw_all.inp OK ( 19.51 sec) c8_pmix_gapw_all_xashh.inp OK ( 15.87 sec) c8_broy_gapw_all.inp OK ( 4.97 sec) c8_broy_gapw_all_xashh.inp OK ( 16.15 sec) CO_xastpfh_gsot.inp OK ( 10.60 sec) CO_xastpflex.inp OK ( 31.43 sec) CO_xastpflex_c0.3l0.7.inp OK ( 5.71 sec) CO_xastpflex_c0.3.inp OK ( 5.18 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-gapw-1 (107 of 303) done in 193.12 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QMMM/SE/regtest water_3.inp OK ( 1.98 sec) mol.inp OK ( 40.24 sec) h2_dbg_0.inp OK ( 1.35 sec) h2_dbg_1.inp OK ( 1.26 sec) h2_dbg_-2_2.inp OK ( 1.00 sec) h2_dbg_-2.inp OK ( 0.97 sec) water_3_fdbg.inp OK ( 4.36 sec) water_3_fdbg_inv.inp OK ( 4.55 sec) water_3_full.inp OK ( 2.78 sec) water_3_full_num.inp OK ( 3.07 sec) water_3_NOwalls.inp OK ( 9.65 sec) water_3_walls.inp OK ( 9.94 sec) water_3_walls_q.inp OK ( 9.28 sec) zwitt.inp OK ( 9.12 sec) mol_CSVR_gen1.inp OK ( 16.07 sec) mol_CSVR_gen2.inp OK ( 15.18 sec) mol_CSVR_gen3.inp OK ( 15.05 sec) mol_sph_cut.inp OK ( 18.59 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QMMM/SE/regtest (108 of 303) done in 164.45 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp OK ( 25.29 sec) CH3-PBE0.inp OK ( 21.59 sec) CH3-PBE0_TC.inp OK ( 38.66 sec) CH4-HSE06.inp OK ( 17.93 sec) CH4-HSE06_2.inp OK ( 18.13 sec) CH4-HSE06_TC_2.inp OK ( 24.41 sec) CH4-rsLDA.inp OK ( 20.95 sec) CH4-PBE0.inp OK ( 14.59 sec) CH4-PBE0_TC.inp OK ( 25.24 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-hfx-wfn-fitting (109 of 303) done in 206.79 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp OK ( 13.62 sec) CH2Oplus_tddfpt_stda-lsd.inp OK ( 31.94 sec) CH2O_tddfpt_stda-pbe-s.inp OK ( 7.99 sec) CH2O_tddfpt_stda-pbe-s_doexchange.inp OK ( 8.29 sec) CH2O_tddfpt_stda-xtb-s.inp OK ( 1.25 sec) CH2O_stda-xtb-s.inp OK ( 1.25 sec) H2O_tddfpt_stda-pbe-s.inp OK ( 6.55 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp OK ( 12.10 sec) H2O_tddfpt_stda-pbe-t.inp OK ( 6.28 sec) H2O_tddfpt_stda-pbe0-s.inp OK ( 8.26 sec) H2O_tddfpt_stda-pbe0-t.inp OK ( 8.16 sec) H2O_tddfpt_stda-s-1.inp OK ( 2.77 sec) NO_tddfpt_stda-s-1.inp OK ( 10.38 sec) water_xTB.inp OK ( 20.60 sec) water_xTBi_NTO.inp OK ( 22.57 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-tddfpt-stda (110 of 303) done in 162.01 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-hfx-periodic H2O-trunc-2.inp OK ( 8.42 sec) H2O-trunc-auto.inp OK ( 9.28 sec) H2O-coul-0.inp OK ( 5.61 sec) H2O-trunc-auto-md.inp OK ( 9.64 sec) CH3-trunc-auto.inp OK ( 9.01 sec) CH3-trunc-1.inp OK ( 13.48 sec) CH3-trunc-auto-md.inp OK ( 20.97 sec) CH3-coul-0.inp OK ( 10.09 sec) h2o-respa.inp OK ( 51.05 sec) h2o-respa_restart.inp OK ( 34.69 sec) H2O-id-auto.inp OK ( 5.10 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-hfx-periodic (111 of 303) done in 177.34 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-gapw H2O-gapw-gth.inp OK ( 2.53 sec) H2O-gapw-all.inp OK ( 3.07 sec) H2O-gapw-all_localize.inp OK ( 1.93 sec) H2O-gapw-all_localize_crazy.inp OK ( 1.71 sec) H2O-gapw-all_loc_list.inp OK ( 1.76 sec) H2O-gapwxc-gth.inp OK ( 4.77 sec) H2S-gapw.inp OK ( 3.02 sec) HF_gapw_all_LB.inp OK ( 2.97 sec) OF_gapw_all_lsd_LB.inp OK ( 5.88 sec) H-gapw-all.inp OK ( 1.91 sec) He2-all.inp OK ( 2.46 sec) He2-all-md.inp OK ( 9.19 sec) H2O-gapw-gth-pvh.inp OK ( 2.82 sec) H2O-gapw-all_noortho.inp OK ( 6.73 sec) H2O-gapw-all_localize_noortho.inp OK ( 2.72 sec) H2O-gapw-all_localize_crazy_noortho.inp OK ( 2.96 sec) Be_GAPW.inp OK ( 2.05 sec) Na_atom.inp OK ( 12.37 sec) h2o_dist.inp OK ( 6.05 sec) H2S-gapw-gop.inp OK ( 7.53 sec) H2S-gapw-ot.inp OK ( 3.18 sec) H2S-gapw-gop-ot.inp OK ( 6.42 sec) xrd.inp OK ( 3.98 sec) HF_gapw_TPSS.inp OK ( 114.29 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-gapw (112 of 303) done in 212.30 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-nmr-6 ch4-gapw-1.inp OK ( 6.52 sec) ch4-gapw-2.inp OK ( 4.13 sec) ch4-gapw-3.inp OK ( 6.81 sec) ch4-gapw-4.inp OK ( 6.11 sec) ch4-gapw-5.inp OK ( 5.15 sec) no-gapw-1.inp OK ( 12.73 sec) no-gapw-2.inp OK ( 5.98 sec) no-gapw-3.inp OK ( 7.27 sec) no-gapw-4.inp OK ( 11.18 sec) no-gapw-5.inp OK ( 5.09 sec) ch4-gapw-1-distributed.inp OK ( 6.59 sec) ch4-gapw-1-replicated.inp OK ( 6.19 sec) no-gapw-1-distributed.inp OK ( 12.42 sec) no-gapw-1-replicated.inp OK ( 12.38 sec) w2_qmmm-1.inp OK ( 5.83 sec) w2_qmmm-2.inp OK ( 5.71 sec) w2_qmmm-3.inp OK ( 4.57 sec) ch4-gapw-gpw-1.inp OK ( 3.21 sec) no-gapw-gpw-1.inp OK ( 3.90 sec) h2-gapw-1.inp OK ( 2.00 sec) ch3m-gapw-1.inp OK ( 6.73 sec) ch3p-gapw-1.inp OK ( 6.78 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-nmr-6 (113 of 303) done in 147.29 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-ri-mp2 RI_MP2_H2O.inp OK ( 19.64 sec) RI_MP2_H2O_MME.inp OK ( 5.81 sec) RI_MP2_H2O_NONORTHO_MME.inp OK ( 26.69 sec) RI_MP2_CH3.inp OK ( 10.12 sec) RI_MP2_CH3_auto.inp OK ( 10.10 sec) RI_MP2_H2O_svd.inp OK ( 8.17 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-ri-mp2 (114 of 303) done in 80.54 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-almo-2 almo-fullx.inp OK ( 11.86 sec) almo-no-deloc.inp OK ( 10.75 sec) s-almo-no-deloc.inp OK ( 34.41 sec) s-almo-no-deloc-odd-ne.inp OK ( 39.86 sec) FH-chain.inp OK ( 11.30 sec) ion-pair.inp OK ( 95.79 sec) LiF.inp OK ( 48.92 sec) zero-electron-frag.inp OK ( 18.01 sec) matrix-iterate.inp OK ( 56.45 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-almo-2 (115 of 303) done in 327.34 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/Fist/regtest-opt geo_opt_bfgs.inp OK ( 1.89 sec) geo_opt_cg_2pnt.inp OK ( 1.88 sec) geo_opt_cg_fit.inp OK ( 3.63 sec) geo_opt_cg_gold.inp OK ( 2.92 sec) geo_opt_lbfgs.inp OK ( 1.38 sec) cell_opt_direct_bfgs.inp OK ( 2.49 sec) cell_opt_direct_cg_2pnt.inp OK ( 3.36 sec) cell_opt_direct_cg_gold.inp OK ( 7.67 sec) cell_opt_direct_lbfgs.inp OK ( 1.93 sec) cell_opt_bfgs_geo_opt_bfgs.inp OK ( 7.13 sec) cell_opt_bfgs_geo_opt_lbfgs.inp OK ( 5.07 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp OK ( 10.68 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp OK ( 7.92 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp OK ( 4.74 sec) cs_geo_opt_bfgs.inp OK ( 1.80 sec) cs_geo_opt_cg_2pnt.inp OK ( 2.04 sec) cs_geo_opt_cg_fit.inp OK ( 4.65 sec) cs_geo_opt_cg_gold.inp OK ( 4.06 sec) cs_geo_opt_lbfgs.inp OK ( 1.30 sec) cs_cell_opt_direct_bfgs.inp OK ( 2.59 sec) cs_cell_opt_direct_cg_2pnt.inp OK ( 2.64 sec) cs_cell_opt_direct_cg_gold.inp OK ( 5.18 sec) cs_cell_opt_direct_lbfgs.inp OK ( 1.67 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp OK ( 4.04 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp OK ( 3.52 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp OK ( 5.74 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp OK ( 3.77 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp OK ( 3.46 sec) mc_cs_geo_opt_lbfgs.inp OK ( 2.15 sec) cell_sym_cubic.inp OK ( 5.29 sec) cell_sym_hexagonal.inp OK ( 6.46 sec) cell_sym_monoclinic.inp OK ( 6.01 sec) cell_sym_monoclinic_gamma_ab.inp OK ( 5.72 sec) cell_sym_none.inp OK ( 6.24 sec) cell_sym_orthorhombic.inp OK ( 5.33 sec) cell_sym_rhombohedral.inp OK ( 4.70 sec) cell_sym_tetragonal_ab.inp OK ( 4.83 sec) cell_sym_tetragonal_ac.inp OK ( 5.26 sec) cell_sym_tetragonal_bc.inp OK ( 5.19 sec) cell_sym_tetragonal.inp OK ( 5.46 sec) cell_sym_triclinic.inp OK ( 6.38 sec) cell_opt_constraint_none.inp OK ( 11.28 sec) cell_opt_constraint_xy.inp OK ( 11.61 sec) cell_opt_constraint_z.inp OK ( 8.88 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/Fist/regtest-opt (116 of 303) done in 209.97 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/MC/regtest MC_QS.inp OK ( 7.97 sec) MC_QS_restart.inp OK ( 9.43 sec) GEMC_NpT_box1.inp OK ( 4.38 sec) GEMC_NVT_box1.inp OK ( 4.08 sec) GEMC_swap_box1.inp OK ( 7.15 sec) canonical.inp OK ( 1.16 sec) canonical_bias.inp OK ( 1.79 sec) virial.inp OK ( 2.20 sec) hmc.inp OK ( 35.07 sec) MC_QS_cluster.inp OK ( 72.07 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/MC/regtest (117 of 303) done in 145.30 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-gapw-4 CO.inp OK ( 3.18 sec) CO_xastpxfh.inp OK ( 8.37 sec) CO_xastpxfh_locall.inp OK ( 9.75 sec) CO_xastpxfh_150Ry.inp OK ( 10.43 sec) CO_xastpxfh_pdos.inp OK ( 9.27 sec) H2O_gpw.inp OK ( 9.49 sec) Ne-BP.inp OK ( 8.87 sec) H2O_gpw_full_gapw.inp OK ( 9.32 sec) H2O_Onopaw.inp OK ( 9.32 sec) H2O_allnopaw.inp OK ( 41.81 sec) H2O_Hnopaw_pp.inp OK ( 1.85 sec) H_hf_gapw_forcepaw.inp OK ( 3.84 sec) H_hf_gapw_nopaw.inp OK ( 3.86 sec) H_hf_gapw_nopaw_full.inp OK ( 4.13 sec) H2O_Onopaw_gop.inp OK ( 8.03 sec) Fe.inp OK ( 2.93 sec) H2O_constant_extpot_GAPW.inp OK ( 8.54 sec) H2O_uniform_efield_GAPW.inp OK ( 11.32 sec) O2_xas_beta_spin.inp OK ( 16.20 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-gapw-4 (118 of 303) done in 180.53 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/SE/regtest-2-1 H2O-MNDO.inp OK ( 1.05 sec) c2h4.inp OK ( 1.18 sec) ch2o.inp OK ( 1.11 sec) ch4.inp OK ( 1.04 sec) ch4-restart.inp OK ( 0.87 sec) h2o.inp OK ( 1.34 sec) h2o_lsd.inp OK ( 1.61 sec) h2op.inp OK ( 0.98 sec) hcn.inp OK ( 1.12 sec) hf.inp OK ( 1.42 sec) nh4.inp OK ( 1.16 sec) st.inp OK ( 2.31 sec) ch4-ot.inp OK ( 1.62 sec) h2o_lsd-ot.inp OK ( 15.96 sec) O-ROKS.inp OK ( 1.21 sec) O2-ROKS.inp OK ( 1.68 sec) NO2-ROKS.inp OK ( 1.88 sec) hf_z.inp OK ( 1.52 sec) h2o_meta.inp OK ( 7.00 sec) H2O-PDDG.inp OK ( 0.96 sec) b2h6_pm6.inp OK ( 1.35 sec) ch2o_pm6.inp OK ( 1.41 sec) hcn_pm6.inp OK ( 1.47 sec) md.inp OK ( 6.54 sec) O2-ROKS-PM6.inp OK ( 1.82 sec) hcl.inp OK ( 12.07 sec) hcl_ot.inp OK ( 38.08 sec) hcl_z.inp OK ( 12.37 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/SE/regtest-2-1 (119 of 303) done in 122.14 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-lrigpw-2 2H2O_dpa_1.inp OK ( 18.53 sec) 2H2O_dpa_2.inp OK ( 19.34 sec) 2H2O_dpa_3.inp OK ( 19.39 sec) 2H2O_dpa_4.inp OK ( 18.62 sec) 2H2O_dpa_5.inp OK ( 27.77 sec) 2H2O_dpa_6.inp OK ( 27.40 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-lrigpw-2 (120 of 303) done in 131.06 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-gpw-1 Ar.inp OK ( 2.55 sec) NO2_lsd.inp OK ( 5.80 sec) Ar-2.inp OK ( 2.75 sec) Ar-3.inp OK ( 2.17 sec) H2O_tddfpt.inp OK ( 25.05 sec) H2O-tddfpt-saop.inp OK ( 55.16 sec) Ar-4.inp OK ( 3.89 sec) Ar-5.inp OK ( 2.58 sec) pyridine.inp OK ( 4.69 sec) Ar-12.inp OK ( 1.54 sec) Ar-6.inp OK ( 1.84 sec) Ar-7.inp OK ( 1.90 sec) Ar-8.inp OK ( 1.89 sec) Ar-9.inp OK ( 2.63 sec) Ar-10.inp OK ( 2.21 sec) Ar-11.inp OK ( 2.44 sec) Ar-13.inp OK ( 4.06 sec) K2.inp OK ( 4.07 sec) H2.inp OK ( 1.53 sec) H2O-geoopt.inp OK ( 4.87 sec) H2O-fixed.inp OK ( 4.39 sec) h2o_dip_berry.inp OK ( 2.06 sec) h2o_dip_iso.inp OK ( 2.05 sec) H2-inpp.inp OK ( 1.59 sec) vdW_PP_GRIMME.inp OK ( 1.94 sec) core_pp_1.inp OK ( 1.56 sec) core_pp_2.inp OK ( 1.74 sec) vdW_PP_GRIMME_p1.inp OK ( 1.27 sec) vdW_PP_GRIMME_p2.inp OK ( 2.32 sec) Ar-fine-1.inp OK ( 1.89 sec) H2O-none.inp OK ( 1.44 sec) H2O-noheader.inp OK ( 1.51 sec) h4.t1.inp OK ( 1.94 sec) h4.t2.inp OK ( 2.20 sec) h4.t3.inp OK ( 2.11 sec) h4.t4.inp OK ( 1.99 sec) h4.t5.inp OK ( 2.07 sec) h2.t1.inp OK ( 12.10 sec) h2.t2.inp OK ( 12.27 sec) Li2-0-SCF-PBE.inp OK ( 48.90 sec) Li2-1-nSCF-EV.inp OK ( 2.66 sec) Li2-2-nSCF-EV93.inp OK ( 2.67 sec) Li2-3-nSCF-EV93.inp OK ( 2.77 sec) Li2-4-nSCF-EV93.inp OK ( 2.96 sec) Ne_debug.inp OK ( 7.20 sec) ghost_md.inp OK ( 5.94 sec) hf.inp OK ( 1.52 sec) He_PBE.inp OK ( 2.85 sec) h2q.inp OK ( 1.14 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-gpw-1 (121 of 303) done in 270.67 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-pao-4 H2_dist_0.7_pao.inp OK ( 17.78 sec) H2_dist_0.9_pao.inp OK ( 20.14 sec) H2_dist_1.2_pao.inp OK ( 17.38 sec) H2_dist_0.9_GP.inp OK ( 2.37 sec) H2_dist_0.9_NN.inp OK ( 5.49 sec) H2_dist_0.9_LAZY.inp OK ( 2.28 sec) H2_GP_pot_checkforces.inp OK ( 11.25 sec) H2_GP_overlap_checkforces.inp OK ( 12.17 sec) H2_GP_r12_checkforces.inp OK ( 11.76 sec) H2_LAZY_checkforces.inp OK ( 11.37 sec) H2_NN_r12_checkforces.inp OK ( 14.05 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-pao-4 (122 of 303) done in 126.04 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp OK ( 3.47 sec) multipole_dip_qu.dbg_f_real.inp OK ( 17.04 sec) multipole_dip_qu.dbg_f_rec.inp OK ( 6.47 sec) multipole_dipole.dbg_f.inp OK ( 3.67 sec) multipole_dipole.dbg_f_real.inp OK ( 2.83 sec) multipole_dipole.dbg_f_rec.inp OK ( 6.52 sec) multipole_quadrupole.dbg_f.inp OK ( 7.56 sec) multipole_quadrupole.dbg_f_real.inp OK ( 15.92 sec) multipole_quadrupole.dbg_f_rec.inp OK ( 10.25 sec) deca_ala_avg2.inp OK ( 2.17 sec) deca_ala_noavg.inp OK ( 1.51 sec) multipole_ch_dip.dbg_st.inp OK ( 5.80 sec) multipole_ch_dip_qu.dbg_st.inp OK ( 4.35 sec) multipole_ch_qu.dbg_st.inp OK ( 4.09 sec) multipole_charge.dbg_st.inp OK ( 1.44 sec) multipole_dip_qu.dbg_st.inp OK ( 4.58 sec) multipole_dipole.dbg_st.inp OK ( 4.99 sec) multipole_quadrupole.dbg_st.inp OK ( 7.07 sec) water_charge_no_array.inp OK ( 3.39 sec) water_charge_array.inp OK ( 3.11 sec) water_charge_no_array_ewald.inp OK ( 2.33 sec) water_charge_array_ewald.inp OK ( 2.31 sec) water_charge_no_array_pme.inp OK ( 4.25 sec) water_charge_array_pme.inp OK ( 3.70 sec) argon_atprop.inp OK ( 7.30 sec) water_atprop_spme.inp OK ( 4.96 sec) water_atprop_pme.inp OK ( 11.89 sec) water_atprop_ewald.inp OK ( 2.86 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/Fist/regtest-1-4 (123 of 303) done in 155.87 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/SE/regtest-3-4 SiO2_lr_quad.inp OK ( 15.37 sec) Al2O3.inp OK ( 11.26 sec) gly_noangvel.inp OK ( 9.72 sec) Co_complex.inp OK ( 4.34 sec) N3_rp_md.inp OK ( 28.21 sec) N3_dp_md.inp OK ( 29.28 sec) N3_rp_dp_md.inp OK ( 28.03 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/SE/regtest-3-4 (124 of 303) done in 126.22 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp OK ( 9.99 sec) 2H2O-BLOCKED-PURIFY-OFF.inp OK ( 8.39 sec) 2H2O-BLOCKED-PURIFY-FULL.inp OK ( 9.02 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp OK ( 9.14 sec) MD-1.inp OK ( 39.94 sec) MD-2_OT.inp OK ( 43.88 sec) MD-2_no_OT.inp OK ( 48.95 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-admm-4 (125 of 303) done in 169.31 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-kp-1 c_1.inp OK ( 39.49 sec) c_2.inp OK ( 61.33 sec) c_3.inp OK ( 43.27 sec) c_4.inp OK ( 42.79 sec) c_5.inp OK ( 26.66 sec) c_6.inp OK ( 31.38 sec) c_gapw.inp OK ( 45.52 sec) c_gapwxc.inp OK ( 45.00 sec) cn_1.inp OK ( 59.23 sec) c_dos.inp OK ( 53.98 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-kp-1 (126 of 303) done in 448.64 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-almo-md almo-md-full-scf.inp OK ( 36.01 sec) almo-md-full-x-then-scf.inp OK ( 53.36 sec) almo-md-no-aspc.inp OK ( 20.75 sec) xalmo-scf-md.inp OK ( 37.28 sec) almo-md.inp OK ( 21.87 sec) almo-md-wannier.inp OK ( 14.70 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-almo-md (127 of 303) done in 183.95 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-nmr-4 he-gapw-1.inp OK ( 3.07 sec) h2o-gapw-1.inp OK ( 7.00 sec) ch4-gapw-1.inp OK ( 6.14 sec) o2-gapw-uks-1.inp OK ( 17.81 sec) he-gapw-no-soft-1.inp OK ( 3.20 sec) c2h2_list-1.inp OK ( 10.38 sec) no_list-1.inp OK ( 12.57 sec) h2o-no2-selected-states-1.inp OK ( 11.51 sec) h2o-no2-selected-states-2.inp OK ( 16.55 sec) w2_3-selected-states-1.inp OK ( 8.10 sec) w2_3-selected-states-2.inp OK ( 5.08 sec) ch4-gapw-restart-1.inp OK ( 6.55 sec) o2-gapw-uks-restart-1.inp OK ( 16.72 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-nmr-4 (128 of 303) done in 124.68 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QMMM/QS/regtest-cdft HeH-water-noconstraint.inp OK ( 15.48 sec) HeH-water-cdft-state-1.inp OK ( 25.69 sec) HeH-water-cdft-state-2.inp OK ( 20.81 sec) HeH-water-mixed-cdft-1.inp OK ( 9.72 sec) HeH-water-mixed-cdft-2.inp OK ( 9.77 sec) HeH-water-mixed-cdft-3.inp OK ( 20.67 sec) HeH-water-mixed-cdft-4.inp OK ( 28.80 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QMMM/QS/regtest-cdft (129 of 303) done in 130.95 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-gw G0W0_H2O_PBE0.inp OK ( 8.03 sec) G0W0_H2O_PBE0_ADMM.inp OK ( 8.99 sec) evGW_H2O_PBE.inp OK ( 7.60 sec) evGW_H2O_PBE_Fermi_level_offset.inp OK ( 17.74 sec) evGW_OH_PBE.inp OK ( 11.62 sec) evGW_H2O_PBE_RI_HFX.inp OK ( 6.27 sec) G0W0_H2O_PBE_periodic.inp OK ( 25.31 sec) G0W0_H2O_PBE_pade.inp OK ( 5.58 sec) evGW_OH_PBE_svd.inp OK ( 10.89 sec) evGW_H2O_PBE_RI_HFX_svd.inp OK ( 6.47 sec) scGW0_H2O_PBE.inp OK ( 7.09 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-gw (130 of 303) done in 115.59 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/Fist/regtest-15 metadyn1.inp OK ( 1.42 sec) metadyn2.inp OK ( 1.42 sec) metadyn3.inp OK ( 1.52 sec) metadyn4.inp OK ( 1.42 sec) metadyn5.inp OK ( 1.51 sec) metadyn6.inp OK ( 1.49 sec) metadyn7.inp OK ( 1.43 sec) metadyn8.inp OK ( 1.35 sec) fixed_points.inp OK ( 0.96 sec) mtd_test0.inp OK ( 11.40 sec) mtd_test0_hill.inp OK ( 12.17 sec) mtd_test0_cuthill.inp OK ( 12.49 sec) mtd_test0_hillslow.inp OK ( 12.47 sec) mtd_test0_cuthillslow.inp OK ( 10.80 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/Fist/regtest-15 (131 of 303) done in 71.83 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/Fist/regtest-pol H2O-dimer-dangchang.inp OK ( 0.98 sec) H2OandI-dangchang.inp OK ( 39.67 sec) deca_cg.inp OK ( 1.72 sec) deca_sc.inp OK ( 2.14 sec) ethanol_cg.inp OK ( 1.05 sec) ethanol_sc.inp OK ( 1.15 sec) nacl_cg.inp OK ( 5.48 sec) nacl_sc.inp OK ( 8.06 sec) quartz_cg.inp OK ( 61.00 sec) quartz_sc.inp OK ( 58.22 sec) flibe.inp OK ( 1.23 sec) fli_small1.inp OK ( 0.93 sec) fli_small2.inp OK ( 0.98 sec) fli_small3.inp OK ( 0.89 sec) KCl.inp OK ( 9.36 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/Fist/regtest-pol (132 of 303) done in 192.86 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-hfx-ri H2O-hfx-coulomb.inp OK ( 10.98 sec) H2O-hfx-identity.inp OK ( 11.40 sec) H2O-hfx-periodic-ri-truncated.inp OK ( 44.18 sec) H2O-hybrid-b3lyp.inp OK ( 4.10 sec) CH-hfx-ri-mo.inp OK ( 3.94 sec) CH-hfx-ri-rho.inp OK ( 10.31 sec) CH3-ADMM.inp OK ( 17.05 sec) CH3-hfx-converged.inp OK ( 65.65 sec) Ne-hybrid-periodic-shortrange.inp OK ( 78.49 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-hfx-ri (133 of 303) done in 246.10 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-ps-implicit-1-1 Ar_periodic.inp OK ( 16.80 sec) Ar_mixed_periodic_aa_planar.inp OK ( 18.91 sec) Ar_mixed_cuboidal.inp OK ( 34.88 sec) Ar_mixed_cylindrical.inp OK ( 33.16 sec) Ar_neumann_x_periodic_yz.inp OK ( 5.22 sec) Ar_neumann_z_periodic_xy.inp OK ( 5.02 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp OK ( 11.22 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-ps-implicit-1-1 (134 of 303) done in 125.21 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/SE/regtest H2O-MNDO.inp OK ( 0.96 sec) c2h4.inp OK ( 1.00 sec) ch2o.inp OK ( 1.03 sec) ch4.inp OK ( 0.91 sec) ch4-restart.inp OK ( 0.94 sec) h2o.inp OK ( 1.39 sec) h2o_lsd.inp OK ( 1.70 sec) h2op.inp OK ( 1.16 sec) hcn.inp OK ( 1.16 sec) hf.inp OK ( 1.34 sec) nh4.inp OK ( 1.07 sec) st.inp OK ( 2.43 sec) ch4-ot.inp OK ( 1.58 sec) h2o_lsd-ot.inp OK ( 14.97 sec) O-ROKS.inp OK ( 0.97 sec) O2-ROKS.inp OK ( 1.79 sec) NO2-ROKS.inp OK ( 1.68 sec) c2h4_rm1.inp OK ( 1.03 sec) h2op_2.inp OK ( 3.04 sec) h2po4.inp OK ( 9.45 sec) geom.inp OK ( 14.32 sec) b2h6_pm6.inp OK ( 1.43 sec) ch2o_pm6.inp OK ( 1.40 sec) hcn_pm6.inp OK ( 1.23 sec) H2O-MNDOD.inp OK ( 1.69 sec) hcl.inp OK ( 1.24 sec) brcl.inp OK ( 1.34 sec) sih_x.inp OK ( 1.23 sec) sih_y.inp OK ( 1.14 sec) tio.inp OK ( 1.28 sec) tio_noheader.inp OK ( 1.06 sec) H2O-MNDO-si.inp OK ( 0.97 sec) H2O-MNDO-si-nc.inp OK ( 0.92 sec) h2o_gks.inp OK ( 0.96 sec) h2o_gks_p.inp OK ( 4.20 sec) h2o_gks_e.inp OK ( 3.91 sec) ice-ewald-mol.inp OK ( 2.44 sec) ice-ewald-nomol.inp OK ( 2.43 sec) ice-ewald-r_cut.inp OK ( 2.44 sec) dimer_atprop.inp OK ( 3.81 sec) h2o_vib.inp OK ( 7.42 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/SE/regtest (135 of 303) done in 106.47 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-nmr-1 H2O-NMR-1.inp OK ( 7.29 sec) H2O-NMR-1_rst.inp OK ( 6.73 sec) H2O-NMR-2.inp OK ( 8.16 sec) H2O-NMR-3.inp OK ( 7.40 sec) H2O-NMR-4.inp OK ( 7.39 sec) H2O-NMR-5.inp OK ( 8.64 sec) H2O-NMR-6.inp OK ( 7.82 sec) H2O-NMR-7.inp OK ( 7.24 sec) H2O-NMR-8.inp OK ( 7.57 sec) H2O-NMR-9.inp OK ( 7.26 sec) H2O-NMR-10.inp OK ( 7.07 sec) H2O-NMR-11.inp OK ( 8.20 sec) H2O-NMR-12.inp OK ( 7.42 sec) H2O-NMR-1-postene.inp OK ( 7.95 sec) H2O-NMR-1-postgeo.inp OK ( 26.24 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-nmr-1 (136 of 303) done in 132.38 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-epr-1 NO2-EPR-1.inp OK ( 24.16 sec) NO2-EPR-2.inp OK ( 33.49 sec) NO2-EPR-3.inp OK ( 27.45 sec) NO2-EPR-keys-1.inp OK ( 22.42 sec) H2Om.inp OK ( 16.14 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-epr-1 (137 of 303) done in 123.67 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp OK ( 4.77 sec) dftd3_t5.inp OK ( 4.89 sec) dftd3_t6.inp OK ( 9.73 sec) dftd3_t7.inp OK ( 10.06 sec) dftd3_t8.inp OK ( 14.20 sec) dftd3_t9.inp OK ( 5.66 sec) dftd3_t10.inp OK ( 5.66 sec) dftd3_t11.inp OK ( 9.99 sec) dftd3_t12.inp OK ( 5.58 sec) dftd3_t13.inp OK ( 2.06 sec) dftd3_t14.inp OK ( 2.08 sec) dftd3_t15.inp OK ( 2.03 sec) dftd3_t16.inp OK ( 5.81 sec) argon-vdW-DF1.inp OK ( 4.36 sec) argon-vdW-DF2.inp OK ( 4.47 sec) argon-vdW-DF-cx.inp OK ( 4.42 sec) argon-vdW-DF1-C09.inp OK ( 4.27 sec) argon-vdW-DF-optB88.inp OK ( 8.73 sec) argon-vdW-DF-optPBE.inp OK ( 8.98 sec) argon-vdW-DF2-b86r.inp OK ( 4.36 sec) argon-vdW-DF-cx0p.inp OK ( 18.07 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-dft-vdw-corr-2 (138 of 303) done in 140.18 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-ot-1 H2O.inp OK ( 3.92 sec) H2O-print.inp OK ( 9.20 sec) H2O-OT-1.inp OK ( 5.01 sec) H2O-OT-2.inp OK ( 4.47 sec) H2O-OT-3.inp OK ( 12.19 sec) H2O-OT-4.inp OK ( 2.69 sec) H2O-OT-5.inp OK ( 1.74 sec) H2O-OT-6.inp OK ( 7.18 sec) H2-1.inp OK ( 4.75 sec) H2-2.inp OK ( 3.91 sec) H2-3.inp OK ( 4.85 sec) Ar-14.inp OK ( 1.65 sec) Ar-15.inp OK ( 2.04 sec) Ar-16.inp OK ( 1.62 sec) Ar-17.inp OK ( 1.67 sec) Ar-18.inp OK ( 1.47 sec) Ar-19.inp OK ( 1.88 sec) Ar-20.inp OK ( 1.54 sec) Ar-21.inp OK ( 1.63 sec) H2O-7.inp OK ( 1.71 sec) H2O-8.inp OK ( 4.77 sec) H2O-9.inp OK ( 3.27 sec) H2O-10.inp OK ( 3.64 sec) H2O-OT-ASPC-1.inp OK ( 8.00 sec) H2O-OT-ASPC-2.inp OK ( 6.52 sec) H2O-OT-ASPC-3.inp OK ( 8.18 sec) H2O-OT-ASPC-4.inp OK ( 8.24 sec) H2O-OT-ASPC-5.inp OK ( 4.63 sec) H2O-OT-ASPC-6.inp OK ( 4.41 sec) H2O-bs_input.inp OK ( 4.04 sec) H2O-broyden-1.inp OK ( 7.68 sec) H2O-broyden-2.inp OK ( 7.89 sec) H2O-inverse_up.inp OK ( 6.50 sec) H2O-magnetic.inp OK ( 3.50 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-ot-1 (139 of 303) done in 156.40 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/xTB/regtest-3 NdF3.inp OK ( 1.09 sec) h2o_rtp.inp OK ( 12.99 sec) h2o_emd.inp OK ( 8.59 sec) si8_wan.inp OK ( 6.08 sec) si_kp.inp OK ( 9.12 sec) tmol.inp OK ( 2.39 sec) ch2o.inp OK ( 1.18 sec) ch2o_print.inp OK ( 1.41 sec) ch2o_cube.inp OK ( 2.97 sec) ch2o_dens.inp OK ( 3.28 sec) ch2o_loc.inp OK ( 3.54 sec) ch2o_mos.inp OK ( 1.95 sec) si_print.inp OK ( 9.23 sec) si_band.inp OK ( 7.72 sec) H2O-geo-pdos.inp OK ( 1.41 sec) graphite-stm.inp OK ( 23.05 sec) si_dos.inp OK ( 7.48 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/xTB/regtest-3 (140 of 303) done in 103.50 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-lrigpw H2He_tz2p_lri.inp OK ( 19.27 sec) H2_tz2p_lri_diag.inp OK ( 5.77 sec) H2_tz2p_lri_ot.inp OK ( 6.04 sec) O2_opt_lribas.inp OK ( 10.51 sec) O2_opt_lribas_contract.inp OK ( 9.77 sec) O2_debug_ints.inp OK ( 25.50 sec) H2O_lri_stress.inp OK ( 6.81 sec) H2O_lri_inv_autoselect.inp OK ( 3.51 sec) H2O_lri_shg.inp OK ( 7.38 sec) H2O_lri_molopt.inp OK ( 20.50 sec) H2O_lri_ppl.inp OK ( 19.71 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-lrigpw (141 of 303) done in 134.78 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-dft-vdw-corr-3 argon05.inp OK ( 22.10 sec) argon06.inp OK ( 13.35 sec) argon07.inp OK ( 39.68 sec) argon08.inp OK ( 39.11 sec) argon09.inp OK ( 20.58 sec) argon10.inp OK ( 21.26 sec) argon11.inp OK ( 37.21 sec) argon12.inp OK ( 47.60 sec) argon13.inp OK ( 15.64 sec) argon14.inp OK ( 6.63 sec) argon-beef.inp OK ( 36.11 sec) dftd3bj_t1.inp OK ( 1.69 sec) dftd3bj_t2.inp OK ( 5.35 sec) dftd3bj_t3.inp OK ( 14.76 sec) dftd3bj_t4.inp OK ( 10.57 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-dft-vdw-corr-3 (142 of 303) done in 331.62 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/Fist/regtest-5 JAC.inp OK ( 29.01 sec) JAC_us.inp OK ( 28.65 sec) JAC_gen.inp OK ( 31.10 sec) arginine.inp OK ( 1.59 sec) arginine0.inp OK ( 1.39 sec) arginine_crossC.inp OK ( 1.46 sec) water_reord.inp OK ( 3.30 sec) phenobenz.inp OK ( 1.67 sec) liquid.inp OK ( 4.87 sec) wat125.inp OK ( 2.20 sec) wat125_Tanneal.inp OK ( 2.12 sec) wat125_Tanneal_restart.inp OK ( 1.99 sec) argon_GENPOT.inp OK ( 2.38 sec) H2O-1-GENPOT.inp OK ( 1.18 sec) H2O-1-GENPOT-2.inp OK ( 1.05 sec) argon_GENPOT_fcc-ql.inp OK ( 1.85 sec) H2OFe-5_75.inp OK ( 4.61 sec) acn-2.inp OK ( 3.56 sec) H2OFe-5_75-2.inp OK ( 3.73 sec) I3.inp OK ( 1.49 sec) water_tip4p.inp OK ( 3.30 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/Fist/regtest-5 (143 of 303) done in 132.51 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp OK ( 18.89 sec) h2o_pbe0_admm-none_mom_s1.inp OK ( 17.94 sec) h2o_pbe0_admm-none_mom_s2.inp OK ( 26.01 sec) h2o_pbe0_admm-none_t1.inp OK ( 18.83 sec) h2o_pbe0_admm-none_mom_t2.inp OK ( 24.76 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-mom-2 (144 of 303) done in 106.43 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/Fist/regtest-6 NaCl_fe.inp OK ( 9.38 sec) water_3_ddist.inp OK ( 2.91 sec) JAC_distr.inp OK ( 31.92 sec) H2O-32_PME_distr.inp OK ( 1.63 sec) cf_genpot.inp OK ( 1.16 sec) Si_tersoff_rcut.inp OK ( 5.53 sec) Si_tersoff.inp OK ( 1.76 sec) Si_tersoff_2.inp OK ( 7.26 sec) Si_tersoff_3.inp OK ( 2.65 sec) C_tersoff.inp OK ( 1.87 sec) SiH_tersoff.inp OK ( 1.14 sec) ethene_colv1_g.inp OK ( 2.51 sec) ethene_colv2_g.inp OK ( 2.38 sec) nh3-meta-1_g.inp OK ( 2.44 sec) water_3_ddist_g.inp OK ( 3.20 sec) water_3_dist_g.inp OK ( 3.03 sec) water_3_dist_centers.inp OK ( 3.11 sec) water_3_dist_centers2.inp OK ( 3.13 sec) water_3_dist_centers3.inp OK ( 3.11 sec) cubane_15.inp OK ( 2.09 sec) cubane_0.inp OK ( 2.02 sec) cf_genpot_debug.inp OK ( 1.39 sec) uo2_buckmorse_nve.inp OK ( 4.67 sec) water_3_dist_xyz.inp OK ( 3.01 sec) argon_ext.inp OK ( 2.08 sec) extern_pot-test-01.inp OK ( 0.93 sec) extern_pot-test-02.inp OK ( 0.97 sec) extern_pot-test-03.inp OK ( 0.93 sec) siepmann_sprik_top.inp OK ( 2.57 sec) siepmann_sprik_fcc.inp OK ( 2.46 sec) siepmann_sprik_OH.inp OK ( 2.80 sec) siepmann_sprik_H3O.inp OK ( 2.87 sec) siepmann_sprik_O.inp OK ( 2.77 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/Fist/regtest-6 (145 of 303) done in 121.69 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-hybrid-4 H2_PW_HFX.inp OK ( 4.40 sec) CH4-PBE0_TC.inp OK ( 14.18 sec) CH3-PBE0_TC.inp OK ( 15.44 sec) CH3-PBE0_TC_LRC.inp OK ( 21.47 sec) CH4-PBE0_TC_LRC.inp OK ( 17.70 sec) farming-1.inp OK ( 29.46 sec) Ne_hybrid-rcam-b3lyp_tc.inp OK ( 3.30 sec) Ne-periodic-shortrange.inp OK ( 24.70 sec) wB97X-V.inp OK ( 9.53 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-hybrid-4 (146 of 303) done in 140.16 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp OK ( 20.81 sec) Ar_mixed_periodic_cuboidal.inp OK ( 21.68 sec) Ar_mixed_periodic_cylindrical.inp OK ( 22.32 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp OK ( 4.90 sec) Ar_neumann.inp OK ( 36.61 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-ps-implicit-1-2 (147 of 303) done in 106.32 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp OK ( 15.15 sec) CH3-BP-MO_NO_DIAG.inp OK ( 15.82 sec) CH3-BP-NONE.inp OK ( 15.59 sec) CH3-BP-NONE_OT_OFF.inp OK ( 17.99 sec) CH3-BP-NO_CORR_GPW.inp OK ( 12.38 sec) CH3-BP-NO_CORR_GAPW.inp OK ( 19.51 sec) H2O-admm-emd.inp OK ( 12.75 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-admm-1 (148 of 303) done in 109.18 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-gapw-3 CO.inp OK ( 9.32 sec) CO_xastpxhh.inp OK ( 25.85 sec) CO_xastpval.inp OK ( 2.53 sec) CO_xastpxhh_loclist.inp OK ( 6.21 sec) CO_xes_core1homo0.inp OK ( 12.85 sec) CO_xes_core0.5.inp OK ( 23.55 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-gapw-3 (149 of 303) done in 80.33 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp OK ( 11.81 sec) CH4-BP-CAUCHY_SUBSPACE.inp OK ( 9.79 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp OK ( 11.92 sec) CH4-BP-CAUCHY.inp OK ( 9.72 sec) CH4-BP-CAUCHY_OT_OFF.inp OK ( 12.05 sec) H2+-BLOCKED-PURIFY-OFF.inp OK ( 11.73 sec) H2+-BLOCKED-PURIFY-FULL.inp OK ( 12.34 sec) admm_dbcsr_thread_dist.inp OK ( 27.00 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-admm-3 (150 of 303) done in 106.37 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/Fist/regtest-5-vib wat_freq.inp OK ( 1.19 sec) wat_freq_norot.inp OK ( 1.21 sec) wat_freq_freeze.inp OK ( 1.08 sec) wat_mode_sel.inp OK ( 1.08 sec) wat_mode_sel_range.inp OK ( 1.13 sec) wat_md_vib_init.inp OK ( 0.97 sec) ethene-vib-mode-sel-int.inp OK ( 1.82 sec) N3dye_geoopt.inp OK ( 32.46 sec) N3dye_vib_bfgs.inp OK ( 7.98 sec) N3dye_vib_bfgs2.inp OK ( 3.55 sec) N3dye_vib_inv_atoms.inp OK ( 3.60 sec) N3dye_vib_restart_vec3.inp OK ( 3.53 sec) N3dye_vib_restart_vec2.inp OK ( 1.45 sec) N3dye_vib_restart_vec.inp OK ( 3.32 sec) N3dye_vib_restart_vec4.inp OK ( 1.53 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/Fist/regtest-5-vib (151 of 303) done in 65.89 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp OK ( 66.91 sec) H2O_mixed_periodic_cylindrical.inp OK ( 29.99 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-ps-implicit-2-3 (152 of 303) done in 96.89 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-kind ch2o_1.inp OK ( 2.56 sec) ch2o_2.inp OK ( 2.62 sec) ch2o_3.inp OK ( 2.74 sec) ch2o_4.inp OK ( 2.51 sec) ch2o_5.inp OK ( 2.83 sec) ch2o_6.inp OK ( 2.82 sec) ch2o_7.inp OK ( 2.69 sec) ch2o_8.inp OK ( 2.52 sec) ch2o_9.inp OK ( 2.58 sec) H2_upf.inp OK ( 19.05 sec) H2O_upf.inp OK ( 30.51 sec) CH2O_upf.inp OK ( 41.71 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-kind (153 of 303) done in 115.13 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-admm-dm CH3-BP-McWeeny.inp OK ( 17.77 sec) CH3-BP-NONE_DM.inp OK ( 15.25 sec) CH3-BP-NONE_DM_OT_OFF.inp OK ( 17.36 sec) CH4-BP-NONE_DM.inp OK ( 10.00 sec) CH4-BP-NONE_DM_OT_OFF.inp OK ( 10.68 sec) 2H2O-BLOCKED-NONE_DM.inp OK ( 9.01 sec) H2+-BLOCKED-NONE_DM.inp OK ( 11.85 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-admm-dm (154 of 303) done in 91.92 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp OK ( 15.80 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp OK ( 17.45 sec) CH3-BP-CAUCHY.inp OK ( 15.42 sec) CH3-BP-CAUCHY_OT_OFF.inp OK ( 18.54 sec) CH4-BP-MO_DIAG.inp OK ( 9.67 sec) CH4-BP-MO_NO_DIAG.inp OK ( 9.63 sec) CH4-BP-NONE.inp OK ( 10.53 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-admm-2 (155 of 303) done in 97.05 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-pexsi test_pexsi_md.inp OK ( 16.84 sec) test_pexsi.inp OK ( 9.97 sec) test_entropic_pexsi.inp OK ( 24.49 sec) rho_mixing_pexsi.inp OK ( 37.75 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-pexsi (156 of 303) done in 89.06 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-almo-1 almo-x.inp OK ( 9.67 sec) almo-guess.inp OK ( 23.07 sec) almo-scf.inp OK ( 23.44 sec) almo-d.inp OK ( 34.93 sec) almo-fullx.inp OK ( 11.99 sec) almo-fullx-then-scf.inp OK ( 18.61 sec) almo-then-wannier.inp OK ( 13.27 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-almo-1 (157 of 303) done in 134.98 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-dcdr h2o_apt.inp OK ( 8.54 sec) h2o_apt_loc.inp OK ( 9.40 sec) h2o_apt_pbc.inp OK ( 14.83 sec) h2o_apt_pbc_loc.inp OK ( 15.85 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-dcdr (158 of 303) done in 48.62 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-sparsity Ar-ref-1.inp OK ( 3.73 sec) Ar-ref-2.inp OK ( 4.59 sec) Ar-ref-3.inp OK ( 16.29 sec) Ar-ref-4.inp OK ( 19.66 sec) Ar-ref-5.inp OK ( 9.61 sec) Ar-ref-6.inp OK ( 9.06 sec) Ar-ref-7.inp OK ( 8.69 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-sparsity (159 of 303) done in 71.63 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/SE/regtest-4 4ring1.inp OK ( 6.60 sec) 4ring2.inp OK ( 6.78 sec) 5ring1.inp OK ( 6.34 sec) 5ring2.inp OK ( 6.42 sec) 5ring3.inp OK ( 6.59 sec) 6ring1.inp OK ( 5.99 sec) 6ring2.inp OK ( 5.98 sec) 6ring3.inp OK ( 5.89 sec) 6ring4.inp OK ( 6.34 sec) 6ring5.inp OK ( 6.20 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/SE/regtest-4 (160 of 303) done in 63.13 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-ot-2 N3-1.inp OK ( 1.74 sec) N3-2.inp OK ( 5.37 sec) N3-3.inp OK ( 6.02 sec) N3-4.inp OK ( 6.12 sec) N3-5.inp OK ( 10.54 sec) N3-6.inp OK ( 5.98 sec) N3-7.inp OK ( 6.42 sec) N3-8.inp OK ( 4.89 sec) N3-9.inp OK ( 4.76 sec) N3-10.inp OK ( 3.52 sec) H2O-sic-ad-1.inp OK ( 2.40 sec) H2O-sic-ad-2.inp OK ( 2.72 sec) H-1.inp OK ( 1.67 sec) H-2.inp OK ( 1.57 sec) H2O-1.inp OK ( 1.60 sec) H2O.inp OK ( 4.18 sec) H2O-dist-1.inp OK ( 2.72 sec) H2O-dist-2.inp OK ( 2.68 sec) H2O-dist-3.inp OK ( 2.61 sec) H2O-dist-4.inp OK ( 2.50 sec) H2O-dist-8.inp OK ( 1.61 sec) H2_trip.inp OK ( 2.57 sec) C-sic-1.inp OK ( 4.61 sec) C-sic-2.inp OK ( 3.31 sec) C_ot.inp OK ( 2.09 sec) C_fermi.inp OK ( 2.00 sec) Al_fermi.inp OK ( 9.52 sec) H2O-plan-2.inp OK ( 4.36 sec) H2O-plan-3.inp OK ( 5.07 sec) H2O-broy.inp OK ( 2.32 sec) H2O-dist-17.inp OK ( 1.46 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-ot-2 (161 of 303) done in 118.94 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-polar h2o_LRraman.inp OK ( 2.35 sec) h2o_LRraman_loc.inp OK ( 28.83 sec) h2o_LRraman_noort.inp OK ( 12.76 sec) H2O_md_polar.inp OK ( 39.67 sec) xTB_LRraman.inp OK ( 1.31 sec) xTB_LRraman_loc.inp OK ( 1.24 sec) h2o_LRraman_LRI.inp OK ( 4.79 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-polar (162 of 303) done in 90.97 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp OK ( 13.49 sec) H2O-hybrid-b3lyp_shortcut.inp OK ( 7.55 sec) H2O-hybrid-pbe0_shortcut.inp OK ( 7.83 sec) Li-hybrid-rcam-b3lyp.inp OK ( 14.21 sec) Ne-hybrid-rcam-b3lyp.inp OK ( 5.84 sec) Li-hybrid-MCY3.inp OK ( 19.31 sec) Ne-hybrid-MCY3.inp OK ( 8.35 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-hybrid-3 (163 of 303) done in 76.58 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp OK ( 1.24 sec) UO2-2x2x2-coord-scaled-3.inp OK ( 1.25 sec) UO2-2x2x2-binary_restart-1.inp OK ( 1.41 sec) UO2-2x2x2-binary_restart-2.inp OK ( 1.53 sec) UO2-2x2x2-binary_restart-3.inp OK ( 1.68 sec) UO2-2x2x2-binary_restart-4.inp OK ( 1.74 sec) UO2-2x2x2-binary_restart-cs-1.inp OK ( 1.92 sec) UO2-2x2x2-binary_restart-cs-2.inp OK ( 1.74 sec) UO2-2x2x2-binary_restart-cs-3.inp OK ( 1.92 sec) UO2-2x2x2-binary_restart-cs-4.inp OK ( 2.04 sec) UO2-2x2x2-binary_restart-scaled-1.inp OK ( 1.85 sec) UO2-2x2x2-binary_restart-scaled-2.inp OK ( 2.03 sec) UO2-2x2x2-binary_restart-scaled-3.inp OK ( 1.62 sec) UO2-2x2x2-binary_restart-scaled-4.inp OK ( 1.77 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp OK ( 2.11 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp OK ( 1.95 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp OK ( 1.85 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp OK ( 1.96 sec) UO2-switch2binary_restart-1.inp OK ( 1.83 sec) UO2-switch2binary_restart-2.inp OK ( 1.86 sec) UO2-switch2binary_restart-3.inp OK ( 1.92 sec) UO2-2x2x2-binary_restart-cs-5.inp OK ( 2.13 sec) UO2-2x2x2-binary_restart-cs-6.inp OK ( 2.04 sec) UO2-2x2x2-binary_restart-cs-7.inp OK ( 3.02 sec) UO2-2x2x2-binary_restart-cs-8.inp OK ( 3.01 sec) UO2-2x2x2-non-harm-cs.inp OK ( 4.21 sec) UO2-2x2x2-genpot_units.inp OK ( 1.92 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp OK ( 1.70 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp OK ( 2.37 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp OK ( 1.81 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp OK ( 3.04 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp OK ( 1.63 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp OK ( 2.27 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp OK ( 1.70 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp OK ( 2.98 sec) UO2-2x2x2-cascade-1.inp OK ( 4.86 sec) UO2-2x2x2-nocs2cs-nve-1.inp OK ( 1.57 sec) UO2-2x2x2-nocs2cs-nve-2.inp OK ( 1.72 sec) UO2-2x2x2-nocs2cs-nve-3.inp OK ( 1.61 sec) UO2-2x2x2-nocs2cs-nvt-1.inp OK ( 1.59 sec) UO2-2x2x2-nocs2cs-nvt-2.inp OK ( 1.96 sec) UO2-2x2x2-nocs2cs-nvt-3.inp OK ( 1.73 sec) UO2-2x2x2-nocs2cs-npt-1.inp OK ( 1.63 sec) UO2-2x2x2-nocs2cs-npt-2.inp OK ( 1.71 sec) UO2-2x2x2-nocs2cs-npt-3.inp OK ( 1.69 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp OK ( 1.67 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp OK ( 1.79 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp OK ( 1.69 sec) UO2-2x2x2-geo_opt-bfgs.inp OK ( 1.87 sec) UO2-2x2x2-geo_opt-cg.inp OK ( 1.42 sec) UO2-2x2x2-geo_opt-lbfgs.inp OK ( 1.30 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp OK ( 2.60 sec) UO2-2x2x2-cs-geo_opt-cg.inp OK ( 1.31 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp OK ( 1.36 sec) UO2-4x4x4-fixd.inp OK ( 4.28 sec) UO2-4x4x4-cs-fixd.inp OK ( 5.49 sec) UO2-4x4x4-cs-fixd-restart.inp OK ( 5.55 sec) UO2-4x4x4-cs-fixd-nvt.inp OK ( 6.15 sec) UO2-4x4x4-cs-fixd-npt.inp OK ( 4.87 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/Fist/regtest-7-2 (164 of 303) done in 132.49 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-hfx-block H2-block-01.inp OK ( 41.45 sec) H2-block-02.inp OK ( 44.02 sec) H2-block-03.inp OK ( 42.38 sec) H2-block-04.inp OK ( 41.23 sec) H2-block-05.inp OK ( 9.62 sec) H2-block-06.inp OK ( 108.29 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-hfx-block (165 of 303) done in 287.00 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-md-extrap extrap-1.inp OK ( 4.19 sec) extrap-2.inp OK ( 5.06 sec) extrap-3.inp OK ( 4.58 sec) extrap-4.inp OK ( 5.01 sec) extrap-5.inp OK ( 4.80 sec) extrap-6.inp OK ( 4.72 sec) extrap-7.inp OK ( 5.19 sec) extrap-8.inp OK ( 4.03 sec) extrap-9.inp OK ( 5.13 sec) extrap-10.inp OK ( 4.64 sec) extrap-1-far.inp OK ( 4.23 sec) extrap-2-far.inp OK ( 4.11 sec) extrap-3-far.inp OK ( 4.27 sec) extrap-4-far.inp OK ( 4.34 sec) extrap-5-far.inp OK ( 4.29 sec) extrap-6-far.inp OK ( 4.38 sec) extrap-7-far.inp OK ( 4.67 sec) extrap-8-far.inp OK ( 4.27 sec) extrap-9-far.inp OK ( 5.46 sec) extrap-10-far.inp OK ( 4.36 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-md-extrap (166 of 303) done in 91.72 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-rtp-2 H2-emd_CN.inp OK ( 3.99 sec) H2-emd_EM.inp OK ( 5.23 sec) H2-emd_ETRS_PADE.inp OK ( 4.12 sec) H2-rtp_CN.inp OK ( 3.78 sec) H2-rtp_ETRS_PADE.inp OK ( 3.85 sec) H2-emd_restart.inp OK ( 4.18 sec) H2-emd_restart-1.inp OK ( 2.47 sec) H2-rtp_restart.inp OK ( 3.78 sec) H2-rtp_restart-1.inp OK ( 2.11 sec) H2-rtp-efield.inp OK ( 5.29 sec) H2-emd-efield.inp OK ( 6.97 sec) H2-emd-efield-ramp.inp OK ( 7.11 sec) H2-emd-efield-custom.inp OK ( 6.60 sec) H2-rtp_ETRS_ARNOLDI.inp OK ( 3.85 sec) H2-emd_ETRS_ARNOLDI.inp OK ( 11.17 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-rtp-2 (167 of 303) done in 74.49 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp OK ( 2.04 sec) H2O-32-dftb-ls-8.inp OK ( 1.99 sec) H2O-32-dftb-trs4-dyn.inp OK ( 1.63 sec) H2_curvy-1.inp OK ( 6.54 sec) H2_curvy-2.inp OK ( 16.68 sec) H2_curvy-3.inp OK ( 6.60 sec) H2O-chebyshev-01.inp OK ( 4.23 sec) H2O-ewindow-01.inp OK ( 15.32 sec) H2O-dft-ecube.inp OK ( 12.44 sec) H2O-dipole.inp OK ( 8.96 sec) H2O-restart-write.inp OK ( 8.92 sec) H2O-restart-read.inp OK ( 4.75 sec) H2O-restart-read-curvy.inp OK ( 6.13 sec) H2O-curvy-prop.inp OK ( 10.40 sec) H2O-dftb-tc2-1.inp OK ( 2.03 sec) H2O-dftb-tc2-2.inp OK ( 1.95 sec) ch4_DIIS-TRS4.inp OK ( 2.97 sec) cho_DIIS-TRS4.inp OK ( 4.65 sec) C_TRS4.inp OK ( 117.07 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-dm-ls-scf-3 (168 of 303) done in 235.28 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp OK ( 1.65 sec) H2O-qmmm-gauss-14-geep-3.inp OK ( 1.66 sec) H2O-qmmm-gauss-14-geep-4.inp OK ( 1.62 sec) H2O-qmmm-gauss-14-geep-5.inp OK ( 1.69 sec) H2O-qmmm-gauss-14-geep-6.inp OK ( 1.59 sec) H2O-qmmm-gauss-14-geep-7.inp OK ( 1.57 sec) H2O-qmmm-gauss-14-geep-8.inp OK ( 1.51 sec) H2O-qmmm-gauss-14-geep-9.inp OK ( 1.60 sec) H2O-qmmm-gauss-14-geep-10.inp OK ( 1.57 sec) H2O-qmmm-gauss-14-geep-11.inp OK ( 1.68 sec) H2O-qmmm-gauss-14-geep-12.inp OK ( 1.73 sec) H2O-qmmm-gauss-14-geep-13.inp OK ( 1.75 sec) H2O-qmmm-gauss-14-geep-14.inp OK ( 1.98 sec) H2O-qmmm-gauss-14-geep-15.inp OK ( 4.12 sec) H2O-qmmm-gauss-14-geep-16.inp OK ( 3.88 sec) H2O-qmmm-gauss-14-geep-17.inp OK ( 4.21 sec) H2O-qmmm-gauss-14-geep-18.inp OK ( 5.48 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QMMM/QS/regtest-2-erf (169 of 303) done in 39.28 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-gpw-2-2 H2O-meta_kinds.inp OK ( 12.04 sec) H2O-meta.inp OK ( 12.35 sec) H2O-meta_res0.inp OK ( 5.73 sec) H2O-meta_res1.inp OK ( 3.48 sec) H2O-meta_res2.inp OK ( 7.70 sec) H2O-meta_res3.inp OK ( 7.70 sec) H2O-tpss.inp OK ( 6.86 sec) H2O-tpss_new.inp OK ( 6.01 sec) farming.inp OK ( 9.06 sec) H2O-meta_coord.inp OK ( 11.69 sec) H2O-meta_coord_1.inp OK ( 7.47 sec) H2O-meta_coord_2.inp OK ( 7.67 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-gpw-2-2 (170 of 303) done in 97.75 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/LIBTEST test_01.inp OK ( 14.23 sec) test_02.inp OK ( 4.21 sec) test_pw.inp OK ( 1.29 sec) test_pw_02.inp OK ( 0.87 sec) test_pw_03.inp OK ( 0.84 sec) test_pw_04.inp OK ( 3.02 sec) test_pw_05.inp OK ( 0.84 sec) test_cp_fm_gemm_01.inp OK ( 0.98 sec) test_cp_fm_gemm_02.inp OK ( 1.57 sec) eig.inp OK ( 0.83 sec) dbcsr_mm_blas.inp OK ( 0.99 sec) dbcsr_multistack.inp OK ( 1.10 sec) dbcsr_types.inp OK ( 1.15 sec) dbcsr_blocks_01.inp OK ( 1.25 sec) dbcsr_blocks_02.inp OK ( 1.38 sec) dbcsr_blocks_03.inp OK ( 1.16 sec) dbcsr_blocks_04.inp OK ( 1.20 sec) dbcsr_blocks_05.inp OK ( 1.21 sec) dbcsr_types_01.inp OK ( 1.11 sec) dbcsr_types_02.inp OK ( 1.18 sec) dbcsr_types_03.inp OK ( 1.24 sec) dbcsr_types_04.inp OK ( 1.02 sec) dbcsr_types_05.inp OK ( 1.03 sec) dbcsr_io_1.inp OK ( 0.91 sec) dbcsr_order_N.inp OK ( 11.07 sec) test_eri_mme_accuracy.inp OK ( 8.17 sec) test_eri_mme_accuracy_longrange.inp OK ( 8.34 sec) test_eri_mme_accuracy_yukawa.inp OK ( 8.36 sec) test_eri_mme_performance.inp OK ( 11.81 sec) test_minimax.inp OK ( 1.93 sec) test_shg_integrals_01.inp OK ( 13.24 sec) test_shg_integrals_02.inp OK ( 2.56 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/LIBTEST (171 of 303) done in 110.09 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/Fist/regtest-3 silicon_cluster.inp OK ( 1.17 sec) silicon_cluster_2.inp OK ( 1.38 sec) silicon_cluster_3.inp OK ( 1.13 sec) silicon_cluster_4.inp OK ( 1.77 sec) silicon_cluster_5.inp OK ( 1.17 sec) silicon_cluster_6.inp OK ( 1.28 sec) al2o3.inp OK ( 6.47 sec) al2o3-res.inp OK ( 9.92 sec) nh3_4x6.inp OK ( 1.77 sec) nh3_4x6_npt.inp OK ( 1.90 sec) nh3_dist.inp OK ( 1.96 sec) nh3_dist_npt.inp OK ( 2.08 sec) cu_eam_0.inp OK ( 1.23 sec) cu_eam_1.inp OK ( 1.27 sec) cu_eam_2.inp OK ( 1.48 sec) cu_eam_3.inp OK ( 4.50 sec) NaCl.inp OK ( 2.34 sec) NaCl-H2O.inp OK ( 1.67 sec) water_2_TS.inp OK ( 8.01 sec) water_2_TS_CG.inp OK ( 18.74 sec) argon.inp OK ( 3.66 sec) 2d_pot.inp OK ( 1.08 sec) ace_ala_nme.inp OK ( 1.66 sec) ace_ala_nme-ambconn.inp OK ( 1.60 sec) ace_ala_nme-amber.inp OK ( 0.99 sec) agpt.inp OK ( 2.13 sec) flibe_nopol.inp OK ( 1.20 sec) fli_nopol_small1.inp OK ( 0.93 sec) fli_nopol_small2.inp OK ( 0.93 sec) fli_nopol_small3.inp OK ( 0.90 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/Fist/regtest-3 (172 of 303) done in 86.33 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-hfx-stress ch3-admm.inp OK ( 22.40 sec) ch3.inp OK ( 29.48 sec) ch4-admm.inp OK ( 25.23 sec) h2o.inp OK ( 19.45 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-hfx-stress (173 of 303) done in 96.56 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-nmr-5 h2o-gapw-1.inp OK ( 7.45 sec) h2o-gapw-3.inp OK ( 6.79 sec) h2o-gapw-4.inp OK ( 5.08 sec) o2-gapw-uks-1.inp OK ( 17.07 sec) o2-gapw-uks-3.inp OK ( 17.39 sec) o2-gapw-uks-4.inp OK ( 10.87 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-nmr-5 (174 of 303) done in 64.64 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-almo-trustr BN-cg.inp OK ( 34.31 sec) FHchain-dogleg.inp OK ( 75.96 sec) water-ionic-md-cauchy.inp OK ( 14.78 sec) ice-block-diag-trustr.inp OK ( 53.14 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-almo-trustr (175 of 303) done in 178.20 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-sccs-1 H2O_sccs_td_fft.inp OK ( 28.33 sec) H2O_sccs_td_cd5_fg.inp OK ( 33.32 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-sccs-1 (176 of 303) done in 61.65 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-dm-ls-scf-1 H2-big-1.inp OK ( 4.96 sec) H2-big-2.inp OK ( 4.63 sec) H2-big-3.inp OK ( 4.75 sec) H2-big-4.inp OK ( 4.46 sec) H2-big-5.inp OK ( 2.40 sec) H2-big-6.inp OK ( 2.23 sec) H2-big-7.inp OK ( 8.02 sec) H2-big-8.inp OK ( 7.83 sec) H2-big-9.inp OK ( 4.75 sec) H2-big-10.inp OK ( 17.66 sec) H2-big-11.inp OK ( 32.06 sec) H2-big-12.inp OK ( 4.71 sec) H2O-32-se-ls-2.inp OK ( 4.90 sec) H2-big-nimages.inp OK ( 4.90 sec) H2O-32-dftb-ls-2.inp OK ( 1.66 sec) H2O-32-dftb-ls-2-2.inp OK ( 3.74 sec) H2O-32-dftb-ls-3.inp OK ( 1.81 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-dm-ls-scf-1 (177 of 303) done in 115.49 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp OK ( 14.46 sec) RI_laplace_MP2_CH3.inp OK ( 17.49 sec) RI_laplace_MP2_CH3_svd.inp OK ( 17.89 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-ri-laplace-mp2 (178 of 303) done in 49.84 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp OK ( 11.94 sec) CH_BeckeRoussel_R_1.0.inp OK ( 12.29 sec) H2O_BeckeRoussel_R_0.0.inp OK ( 3.52 sec) H2O_BeckeRoussel_R_1.0.inp OK ( 3.35 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp OK ( 1.78 sec) CH_LDA_HOLE_T_C_LR_1.0.inp OK ( 5.12 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp OK ( 2.61 sec) CH_PBE_HOLE_T_C_LR_1.0.inp OK ( 11.31 sec) CH_GV09_1.0.inp OK ( 18.21 sec) H2O_GV09_1.0.inp OK ( 21.64 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-hole-funct (179 of 303) done in 91.77 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp OK ( 28.43 sec) H2O_sccs_td_cd5_geo_opt.inp OK ( 32.42 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-sccs-3 (180 of 303) done in 60.84 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp OK ( 3.23 sec) C4H10-qmmm-gauss-1.inp OK ( 2.45 sec) C4H10-qmmm-gauss-2.inp OK ( 3.10 sec) C4H10-qmmm-gauss-3.inp OK ( 4.59 sec) C4H10-qmmm-gauss-4.inp OK ( 4.52 sec) C4H10-qmmm-gauss-5.inp OK ( 4.71 sec) C4H10-qmmm-gauss-6.inp OK ( 4.75 sec) C4H10-qmmm-gauss-7.inp OK ( 4.46 sec) C4H10-qmmm-gauss-9.inp OK ( 2.80 sec) C4H10-qmmm-gauss-10.inp OK ( 3.20 sec) C4H10-qmmm-gauss-11.inp OK ( 5.91 sec) C11H24-qmmm-gauss-0.inp OK ( 5.96 sec) sio2-qmmm-gauss-1.inp OK ( 6.04 sec) sio2-qmmm-gauss-2.inp OK ( 5.69 sec) sio2-qmmm-gauss-3.inp OK ( 3.50 sec) constr.inp OK ( 10.45 sec) C4H10-qmmm-gauss-12.inp OK ( 4.52 sec) constr_hb_mm.inp OK ( 7.38 sec) constr_hb_qm.inp OK ( 7.61 sec) water_3_dist.inp OK ( 3.57 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QMMM/QS/regtest-3 (181 of 303) done in 98.44 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-tddfpt H2O_tddfpt-s-1.inp OK ( 3.67 sec) H2O_tddfpt-t-1.inp OK ( 3.46 sec) NO_tddfpt-s-1.inp OK ( 14.70 sec) NO_tddfpt-t-1.inp OK ( 14.39 sec) H2O_tddfpt-s-2.inp OK ( 3.94 sec) H2O_tddfpt-t-2.inp OK ( 4.32 sec) NO_tddfpt-t-2.inp OK ( 15.93 sec) H2O_tddfpt-s-3.inp OK ( 4.08 sec) H2O_tddfpt-t-3.inp OK ( 4.20 sec) NO_tddfpt-s-3.inp OK ( 10.02 sec) NO_tddfpt-t-3.inp OK ( 16.32 sec) H2O_tddfpt_NTO.inp OK ( 6.79 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-tddfpt (182 of 303) done in 101.81 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-gpw-5 si8_pmix.inp OK ( 14.19 sec) si8_kerker.inp OK ( 14.92 sec) si8_pulay.inp OK ( 13.62 sec) si8_broy.inp OK ( 14.23 sec) si8_pulay_md.inp OK ( 59.63 sec) si8_pulay_skip.inp OK ( 26.56 sec) si8_pulay_reduce.inp OK ( 14.64 sec) si8_pulay_restore.inp OK ( 14.81 sec) si8_pulay_inverse.inp OK ( 13.98 sec) si8_pulay_inv_dbcsr.inp OK ( 13.86 sec) si8_pulay_off.inp OK ( 15.72 sec) si8_pmix_nosmear_mocubes.inp OK ( 14.01 sec) si8_pulay_mocubes.inp OK ( 14.32 sec) si7c_kerker_test4.inp OK ( 14.48 sec) si7c_kerker_test4_nopmix.inp OK ( 15.74 sec) si7c_pulay_gapw.inp OK ( 19.80 sec) si7c_broy_gapw.inp OK ( 23.64 sec) si7c_broy_gapw_a04_atomic.inp OK ( 27.20 sec) si7c_broy_gapw_a04_restart.inp OK ( 5.80 sec) si7c_broy_gapw_a04_nopmix.inp OK ( 27.00 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-gpw-5 (183 of 303) done in 378.18 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp OK ( 1.58 sec) H2O-qmmm-gauss-14-geep-3.inp OK ( 1.56 sec) H2O-qmmm-gauss-14-geep-4.inp OK ( 1.66 sec) H2O-qmmm-gauss-14-geep-5.inp OK ( 1.71 sec) H2O-qmmm-gauss-14-geep-6.inp OK ( 1.59 sec) H2O-qmmm-gauss-14-geep-7.inp OK ( 1.63 sec) H2O-qmmm-gauss-14-geep-8.inp OK ( 1.64 sec) H2O-qmmm-gauss-14-geep-9.inp OK ( 1.65 sec) H2O-qmmm-gauss-14-geep-10.inp OK ( 1.64 sec) H2O-qmmm-gauss-14-geep-11.inp OK ( 1.65 sec) H2O-qmmm-gauss-14-geep-12.inp OK ( 1.74 sec) H2O-qmmm-gauss-14-geep-13.inp OK ( 1.77 sec) H2O-qmmm-gauss-14-geep-14.inp OK ( 1.67 sec) H2O-qmmm-gauss-14-geep-15.inp OK ( 1.94 sec) H2O-qmmm-gauss-14-geep-16.inp OK ( 1.99 sec) H2O-qmmm-gauss-14-geep-17.inp OK ( 2.30 sec) H2O-qmmm-gauss-14-geep-18.inp OK ( 9.30 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QMMM/QS/regtest-2-swave (184 of 303) done in 37.01 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/Fist/regtest-1-3 TNF2.inp OK ( 1.60 sec) TNF2_OPLS.inp OK ( 2.10 sec) H+.inp OK ( 1.84 sec) ef.inp OK ( 0.89 sec) h2o-32-g3x3-mult.inp OK ( 1.44 sec) 1atom_multipole.inp OK ( 1.13 sec) multipole_charge.inp OK ( 1.00 sec) multipole_charge_check.inp OK ( 1.10 sec) multipole_charge2.inp OK ( 0.91 sec) multipole_charge3.inp OK ( 0.86 sec) multipole_charge_dipole.inp OK ( 0.88 sec) multipole_charge_quadrupole.inp OK ( 0.88 sec) multipole_dipole.inp OK ( 0.88 sec) multipole_dipole_quadrupole.inp OK ( 0.87 sec) multipole_quadrupole.inp OK ( 1.01 sec) multipole_zero.inp OK ( 0.91 sec) deca_ala_include.inp OK ( 3.91 sec) multipole_ch_dip.dbg_f.inp OK ( 4.33 sec) multipole_ch_dip.dbg_f_real.inp OK ( 3.20 sec) multipole_ch_dip.dbg_f_rec.inp OK ( 7.56 sec) multipole_ch_dip_qu.dbg_f.inp OK ( 4.04 sec) multipole_ch_qu.dbg_f.inp OK ( 3.54 sec) multipole_ch_qu.dbg_f_real.inp OK ( 14.10 sec) multipole_ch_qu.dbg_f_rec.inp OK ( 10.28 sec) multipole_charge.dbg_f.inp OK ( 1.35 sec) multipole_charge.dbg_f_real.inp OK ( 2.23 sec) multipole_charge.dbg_f_rec.inp OK ( 1.27 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/Fist/regtest-1-3 (185 of 303) done in 74.11 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-cdft-4-3 HeH-noconstraint.inp OK ( 5.11 sec) HeH-cdft-newton-fd1.inp OK ( 14.55 sec) HeH-cdft-md-newton-1-1.inp OK ( 8.43 sec) HeH-cdft-md-broyden-5-1.inp OK ( 11.72 sec) HeH-cdft-md-broyden-5-5.inp OK ( 11.17 sec) HeH-mixed-cdft-md-newton-1-1.inp OK ( 11.84 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-cdft-4-3 (186 of 303) done in 62.82 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-cdft-3 HeH-noconstraint.inp OK ( 4.79 sec) HeH-cdft-state-1.inp OK ( 6.31 sec) HeH-cdft-state-2.inp OK ( 6.70 sec) HeH-mixed-cdft-1.inp OK ( 2.02 sec) HeH-mixed-cdft-2.inp OK ( 2.03 sec) HeH-mixed-cdft-3.inp OK ( 2.09 sec) HeH-mixed-cdft-11.inp OK ( 2.21 sec) HeH-mixed-cdft-4.inp OK ( 2.48 sec) HeH-mixed-cdft-5.inp OK ( 2.53 sec) HeH-mixed-cdft-6.inp OK ( 5.95 sec) HeH-mixed-cdft-7.inp OK ( 6.47 sec) HeH-mixed-cdft-12.inp OK ( 2.04 sec) HeH-mixed-cdft-8.inp OK ( 2.35 sec) HeH-mixed-cdft-9.inp OK ( 3.11 sec) HeH-mixed-cdft-10.inp OK ( 8.24 sec) HeH-mixed-cdft-13.inp OK ( 2.41 sec) HeH-mixed-cdft-14.inp OK ( 2.97 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-cdft-3 (187 of 303) done in 64.71 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-nonortho graphite.inp OK ( 5.33 sec) graphite2.inp OK ( 6.63 sec) graphite3.inp OK ( 5.77 sec) graphite-stm.inp OK ( 50.63 sec) graphite-lumo.inp OK ( 12.54 sec) graph_b111.inp OK ( 91.60 sec) graph_b111_gapw.inp OK ( 105.96 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-nonortho (188 of 303) done in 278.46 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/NNP/regtest-1 H2O-64_NNP_MD.inp OK ( 9.19 sec) H2O_C-NNP_MD.inp OK ( 1.66 sec) H2O-64_C-NNP_MD.inp OK ( 12.76 sec) H2O-64_C-NNP_MD-NpT.inp OK ( 17.09 sec) H2O-64_C-NNP_MD-NpT-numeric.inp OK ( 45.40 sec) H2O-64_C-NNP_biased_MD.inp OK ( 12.86 sec) H2O-64_C-NNP_biased_MD_restart.inp OK ( 13.89 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/NNP/regtest-1 (189 of 303) done in 112.85 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-bs cu2cl6_m1_std.inp OK ( 36.73 sec) cu2cl6_m3_std.inp OK ( 34.09 sec) cu2cl6_m1_clp6cud9.inp OK ( 33.27 sec) cu2cl6_m3_clp6cud9.inp OK ( 36.99 sec) o2.inp OK ( 27.96 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-bs (190 of 303) done in 169.04 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp OK ( 11.54 sec) Cu-H2-qmmm-image-1-gpw.inp OK ( 12.64 sec) Cu-H2-qmmm-image-2.inp OK ( 11.38 sec) Cu-H2-qmmm-image-3.inp OK ( 18.27 sec) Cu-H2-qmmm-image-4.inp OK ( 4.76 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QMMM/QS/regtest-image (191 of 303) done in 58.59 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/Fist/regtest-1-2 water_3.inp OK ( 3.01 sec) water_3_g3x3.inp OK ( 2.63 sec) water_3_dist.inp OK ( 3.11 sec) water32_hbonds_2.inp OK ( 1.37 sec) water_hbonds_dist.inp OK ( 2.72 sec) ethene.inp OK ( 1.52 sec) butane.inp OK ( 2.82 sec) deca_ala.inp OK ( 3.79 sec) deca_ala2.inp OK ( 1.78 sec) deca_ala2_xyz.inp OK ( 2.76 sec) deca_ala2_xyz_pdb.inp OK ( 1.86 sec) deca_ala3.inp OK ( 1.46 sec) deca_ala_reftraj.inp OK ( 1.61 sec) deca_ala4.inp OK ( 1.48 sec) deca_ala_reftraj2.inp OK ( 1.39 sec) deca_ala_reftraj3.inp OK ( 1.09 sec) deca_ala5.inp OK ( 1.51 sec) h2po4.inp OK ( 7.59 sec) multi_psf.inp OK ( 12.57 sec) multi_frag.inp OK ( 8.51 sec) multi_frag_check.inp OK ( 6.05 sec) deca_ala_intern.inp OK ( 1.12 sec) water_intern.inp OK ( 1.02 sec) argon_msst.inp OK ( 1.12 sec) argon_msst_damped.inp OK ( 1.01 sec) h2.inp OK ( 1.04 sec) h2_parse.inp OK ( 0.93 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/Fist/regtest-1-2 (192 of 303) done in 76.88 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/Fist/regtest-4 acn.inp OK ( 3.37 sec) nh3-meta-1.inp OK ( 2.11 sec) nh3-meta-ref.inp OK ( 1.35 sec) nh3-meta-ref2.inp OK ( 0.96 sec) nh3-meta-2.inp OK ( 2.17 sec) ethene_colv0.inp OK ( 2.21 sec) ethene_colv1.inp OK ( 2.26 sec) ethene_colv1_npt.inp OK ( 2.41 sec) ethene_colv2.inp OK ( 2.40 sec) ethene_colv2_npt.inp OK ( 2.26 sec) H2O-32_SPME_fp.inp OK ( 2.75 sec) H2O-restraint.inp OK ( 0.94 sec) ethene-restraint.inp OK ( 1.36 sec) ethene-restraint2.inp OK ( 1.32 sec) ethene-no-restraint.inp OK ( 1.39 sec) ethene-ck-restraint.inp OK ( 1.50 sec) H2O-restraint_3x3.inp OK ( 0.98 sec) nh3-restraint4x6.inp OK ( 1.35 sec) nh3-restraint-fixd.inp OK ( 1.28 sec) loop.inp OK ( 1.63 sec) pentadiene.inp OK ( 1.43 sec) cyhex.inp OK ( 1.33 sec) cycbut.inp OK ( 1.41 sec) H2O-1.inp OK ( 1.04 sec) H2O-2-mul0.inp OK ( 1.08 sec) H2O-2-ovwr.inp OK ( 1.12 sec) H2O-2-multi.inp OK ( 1.08 sec) H2O-2-multi-pw.inp OK ( 0.97 sec) h2o2_amber.inp OK ( 1.05 sec) gly_amber.inp OK ( 1.08 sec) mol_amber.inp OK ( 1.13 sec) acn_respa.inp OK ( 5.31 sec) nh3-restraint-fixd-2.inp OK ( 1.23 sec) nh3_wat-restraint-fixd-3.inp OK ( 1.91 sec) nh3_wat-restraint-fixd-4.inp OK ( 1.47 sec) nh3_bfgs.inp OK ( 1.26 sec) nh3_bfgs_r.inp OK ( 1.32 sec) ethene_colv1_growth.inp OK ( 2.27 sec) ethene_colv1_growth_lim.inp OK ( 2.36 sec) H2O-restraint_2.inp OK ( 1.15 sec) H2O-restraint_2r.inp OK ( 1.12 sec) nh3-meta-walks_1.inp OK ( 2.20 sec) nh3-meta-walks_2.inp OK ( 2.28 sec) nh3-meta-walks_1r.inp OK ( 2.23 sec) nh3-meta-walks_2r.inp OK ( 2.18 sec) H2O-meta-combine.inp OK ( 1.15 sec) lewis.inp OK ( 1.40 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/Fist/regtest-4 (193 of 303) done in 79.57 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp OK ( 18.96 sec) RI_laplace_cubic_MP2_CH3.inp OK ( 23.64 sec) RI_laplace_cubic_MP2_CH3_svd.inp OK ( 24.03 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-ri-laplace-mp2-cubic (194 of 303) done in 66.62 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-mp2-4 H2O_NO_HFX.inp OK ( 22.01 sec) H2O_ADMM_MP2.inp OK ( 26.15 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-mp2-4 (195 of 303) done in 48.16 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-gpw-7 si8_pmix_otdiag.inp OK ( 16.23 sec) si8_broy_kry.inp OK ( 20.92 sec) si8_broy_kry_r.inp OK ( 50.75 sec) H2O-meta-mindisp.inp OK ( 11.62 sec) H2O-meta-mindisp2.inp OK ( 12.88 sec) si8_broy_lsd.inp OK ( 26.24 sec) md-01.inp OK ( 13.17 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-gpw-7 (196 of 303) done in 151.81 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-mp2-3 H2O-03.inp OK ( 14.23 sec) CH3_GPW.inp OK ( 25.88 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-mp2-3 (197 of 303) done in 40.12 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-mp2-2 Ne2.inp OK ( 43.11 sec) H2O-02.inp OK ( 22.51 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-mp2-2 (198 of 303) done in 65.62 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp OK ( 7.19 sec) C11H24-qmmmgapw-gauss-0.inp OK ( 7.93 sec) H2O-qmmm-gapw-fdbg.inp OK ( 24.55 sec) H2O-qmmm-hfx.inp OK ( 12.09 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QMMM/QS/regtest-gapw (199 of 303) done in 51.76 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-gpw-6-4 c8_kerker_gapw.inp OK ( 5.68 sec) c8_broy.inp OK ( 6.47 sec) c8_broy_gop.inp OK ( 14.50 sec) c8_broy_gapw.inp OK ( 10.08 sec) c8_broy_gapw_gop.inp OK ( 22.74 sec) Ne_nlcc_md.inp OK ( 12.84 sec) c8_broy_elpa.inp OK ( 6.90 sec) Ne_GAPW_nlcc_md.inp OK ( 10.95 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-gpw-6-4 (200 of 303) done in 90.17 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp OK ( 4.87 sec) H2O-VIB-MS-INT-2.inp OK ( 4.83 sec) vib-mixed.inp OK ( 12.70 sec) dip-mixed.inp OK ( 3.64 sec) vib-int-mixed.inp OK ( 49.59 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-ot-1-vib (201 of 303) done in 75.63 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-chi-1 H2O-chi-gpw-1.inp OK ( 6.77 sec) H2O-chi-gpw-2.inp OK ( 7.55 sec) O2-uks-chi-gpw-1.inp OK ( 17.90 sec) O2-uks-chi-gpw-2.inp OK ( 17.95 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-chi-1 (202 of 303) done in 50.16 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-kp-2 Ar_1.inp OK ( 163.54 sec) Ar_2.inp OK ( 10.86 sec) Ar_3.inp OK ( 11.06 sec) Al_1_4.inp OK ( 84.15 sec) H_sym.inp OK ( 6.32 sec) cc1.inp OK ( 159.45 sec) cc2.inp OK ( 159.67 sec) C_bs.inp OK ( 16.31 sec) C_band1.inp OK ( 40.10 sec) C_band2.inp OK ( 39.17 sec) C_band3.inp OK ( 52.20 sec) ccn1.inp OK ( 51.65 sec) ccn2.inp OK ( 66.79 sec) ccn3.inp OK ( 23.83 sec) ccn4.inp OK ( 32.46 sec) cc2_lri.inp OK ( 98.12 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-kp-2 (203 of 303) done in 1015.69 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp OK ( 2.00 sec) ace_ala_nme_pm6_01.inp OK ( 4.88 sec) ace_ala_nme_pm6_02.inp OK ( 5.18 sec) ace_ala_nme_pm6_03.inp OK ( 5.38 sec) ace_ala_nme_pm6_04.inp OK ( 3.16 sec) ace_ala_nme_pm6_05.inp OK ( 3.28 sec) ace_ala_nme_pm6_06.inp OK ( 3.78 sec) ace_ala_nme_pm6_07.inp OK ( 4.99 sec) ace_ala_nme_pm6_08.inp OK ( 5.52 sec) ace_ala_nme_pm6_09.inp OK ( 5.44 sec) ace_ala_nme_pm6_10.inp OK ( 3.47 sec) ace_ala_nme_pm6_11.inp OK ( 3.29 sec) ace_ala_nme_pm6_12.inp OK ( 3.75 sec) H2O-32-dftb-trs4.inp OK ( 1.52 sec) H2O-32-dftb-ls-5.inp OK ( 1.97 sec) H2O-32-dftb-ls-6.inp OK ( 2.07 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-dm-ls-scf-2 (204 of 303) done in 59.67 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/Fist/regtest-2 H2O-32_ewald.inp OK ( 1.40 sec) H2O-32_PME.inp OK ( 1.52 sec) H2O-32_SPME.inp OK ( 1.47 sec) H2O-32_SPME_avg2.inp OK ( 1.08 sec) H2O-32_SPME_res_1.inp OK ( 1.31 sec) H2O-32_SPME_res_2.inp OK ( 1.08 sec) H2O-32_SPME_res_3.inp OK ( 1.15 sec) H2O-32_SPME_res_4.inp OK ( 1.30 sec) H2O-32_NPT.inp OK ( 1.42 sec) H2O-32_NPT_res_1.inp OK ( 1.13 sec) H2O-32_NPT_res_2.inp OK ( 1.45 sec) H2O-32_NPT_res_3.inp OK ( 1.19 sec) H2O-32_NPT_res_4.inp OK ( 1.16 sec) H2O-32_NPT_res_5.inp OK ( 1.46 sec) water_IPBV.inp OK ( 8.22 sec) water_IPBV_flex.inp OK ( 7.99 sec) sod.inp OK ( 1.34 sec) sod2.inp OK ( 1.19 sec) H2O-32_SPME_fixed.inp OK ( 2.56 sec) H2O-32_SPME_fixed_mol.inp OK ( 2.64 sec) nacl_wat.inp OK ( 11.51 sec) H2O-ST_debug.inp OK ( 8.30 sec) H2O-32_SPME_fixed_clv.inp OK ( 1.48 sec) H2O-32_SPME_fixed_cross_clv.inp OK ( 1.68 sec) H2O_cs_intra_debug.inp OK ( 9.08 sec) H2O_cs_intra_debug.inp OK ( 9.05 sec) H2O_cs_intra_geo_opt.inp OK ( 2.11 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/Fist/regtest-2 (205 of 303) done in 85.29 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-stress LiH-stress-lda-rks.inp OK ( 10.45 sec) LiH-stress-lda-uks.inp OK ( 12.73 sec) LiH-stress-pbe-rks.inp OK ( 13.50 sec) LiH-stress-pbe-uks.inp OK ( 18.48 sec) SiC-stress-pbe-nlcc.inp OK ( 11.27 sec) SiC-stress-tpss.inp OK ( 82.64 sec) LiH-stress-pbe-uks-vdW.inp OK ( 18.26 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-stress (206 of 303) done in 167.32 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp OK ( 7.51 sec) CH3-hybrid-b3lyp-lsd-g03.inp OK ( 11.00 sec) CH3-hybrid-handh-lsd.inp OK ( 10.12 sec) CH3-hybrid-handhlyp-lsd.inp OK ( 11.11 sec) CH3-hybrid-pbe0-lsd.inp OK ( 10.92 sec) NE-hybrid-HSE03-lda.inp OK ( 7.94 sec) NE-hybrid-HSE06-lda.inp OK ( 7.16 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-hybrid-2 (207 of 303) done in 65.76 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-cdft-4-2 HeH-noconstraint.inp OK ( 4.78 sec) HeH-cdft-newton-fd1backward.inp OK ( 4.63 sec) HeH-cdft-newton-fd2.inp OK ( 5.63 sec) HeH-cdft-newton-fd1central.inp OK ( 5.78 sec) HeH-cdft-newton-ls-fd2backward.inp OK ( 13.75 sec) HeH-cdft-newton-fd1backward-restjacobian.inp OK ( 3.46 sec) HeH-cdft-newton-contls-fd2backward.inp OK ( 16.75 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-cdft-4-2 (208 of 303) done in 54.77 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/ATOM/regtest-1 Ac.inp OK ( 1.37 sec) Ag.inp OK ( 3.62 sec) Al.inp OK ( 2.33 sec) Am.inp OK ( 4.47 sec) Ar.inp OK ( 2.47 sec) As.inp OK ( 3.13 sec) At.inp OK ( 1.15 sec) Au.inp OK ( 1.58 sec) Ba.inp OK ( 1.50 sec) Be.inp OK ( 1.05 sec) Bi.inp OK ( 4.77 sec) B.inp OK ( 2.64 sec) Bk.inp OK ( 2.44 sec) Br.inp OK ( 0.97 sec) Ca.inp OK ( 0.98 sec) Cd.inp OK ( 0.87 sec) Ce.inp OK ( 1.59 sec) Cf.inp OK ( 1.51 sec) C.inp OK ( 2.30 sec) Cl.inp OK ( 0.94 sec) Cm.inp OK ( 1.61 sec) Co.inp OK ( 2.29 sec) Cr.inp OK ( 2.43 sec) Cs.inp OK ( 3.34 sec) Cu.inp OK ( 4.34 sec) Dy.inp OK ( 3.24 sec) Er.inp OK ( 2.70 sec) Es.inp OK ( 0.86 sec) Eu.inp OK ( 2.97 sec) Fe.inp OK ( 1.04 sec) F.inp OK ( 0.96 sec) Fm.inp OK ( 2.59 sec) Fr.inp OK ( 2.70 sec) Ga.inp OK ( 1.12 sec) Gd.inp OK ( 1.61 sec) Ge.inp OK ( 3.41 sec) He.inp OK ( 0.94 sec) Hf.inp OK ( 1.33 sec) Hg.inp OK ( 4.76 sec) H.inp OK ( 0.87 sec) Ho.inp OK ( 2.96 sec) I.inp OK ( 0.83 sec) In.inp OK ( 2.93 sec) Ir.inp OK ( 3.51 sec) K.inp OK ( 0.86 sec) Kr.inp OK ( 1.26 sec) La.inp OK ( 1.34 sec) Li.inp OK ( 0.98 sec) Lr.inp OK ( 1.80 sec) Lu.inp OK ( 1.59 sec) Md.inp OK ( 1.82 sec) Mg.inp OK ( 0.97 sec) Mn.inp OK ( 2.40 sec) Mo.inp OK ( 1.24 sec) Na.inp OK ( 4.10 sec) Nb.inp OK ( 1.60 sec) Nd.inp OK ( 3.21 sec) Ne.inp OK ( 2.89 sec) Ni.inp OK ( 2.81 sec) N.inp OK ( 1.29 sec) No.inp OK ( 1.47 sec) Np.inp OK ( 1.51 sec) O.inp OK ( 1.31 sec) Os.inp OK ( 2.05 sec) Pa.inp OK ( 2.27 sec) Pb.inp OK ( 3.33 sec) Pd.inp OK ( 3.65 sec) P.inp OK ( 4.88 sec) Pm.inp OK ( 2.68 sec) Po.inp OK ( 2.44 sec) Pr.inp OK ( 1.22 sec) Pt.inp OK ( 1.23 sec) Pu.inp OK ( 4.09 sec) Ra.inp OK ( 1.06 sec) Rb.inp OK ( 1.85 sec) Re.inp OK ( 1.43 sec) Rh.inp OK ( 1.38 sec) Rn.inp OK ( 2.87 sec) Ru.inp OK ( 2.39 sec) Sb.inp OK ( 2.10 sec) Sc.inp OK ( 1.93 sec) Se.inp OK ( 2.75 sec) Si.inp OK ( 2.24 sec) S.inp OK ( 2.42 sec) Sm.inp OK ( 3.41 sec) Sn.inp OK ( 2.29 sec) Sr.inp OK ( 1.89 sec) Ta.inp OK ( 2.66 sec) Tb.inp OK ( 1.79 sec) Tc.inp OK ( 1.58 sec) Te.inp OK ( 3.04 sec) Th.inp OK ( 3.33 sec) Ti.inp OK ( 2.79 sec) Tl.inp OK ( 1.57 sec) Tm.inp OK ( 3.56 sec) U.inp OK ( 3.52 sec) V.inp OK ( 1.29 sec) W.inp OK ( 2.76 sec) Xe.inp OK ( 1.52 sec) Yb.inp OK ( 1.65 sec) Y.inp OK ( 1.46 sec) Zn.inp OK ( 1.04 sec) Zr.inp OK ( 2.07 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/ATOM/regtest-1 (209 of 303) done in 224.93 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp OK ( 75.00 sec) si8_noort_broy_wc_jacobi_ene2.inp OK ( 78.68 sec) si8_noort_broy_wc_jacobi_ene1.inp OK ( 74.83 sec) si8_noort_broy_wc_direct_ene.inp OK ( 77.78 sec) si8_lsd_broy_stm.inp OK ( 18.70 sec) si8_lsd_broy_wc_ene.inp OK ( 14.95 sec) si8_lsd_broy_wc.inp OK ( 14.85 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-gpw-6-2 (210 of 303) done in 354.80 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/SE/regtest-3-3 wfn_ex1.inp OK ( 6.05 sec) wfn_ex2.inp OK ( 5.59 sec) wfn_ex3.inp OK ( 6.16 sec) wfn_ex4.inp OK ( 6.63 sec) H2O-4.inp OK ( 10.12 sec) LiH.inp OK ( 3.15 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/SE/regtest-3-3 (211 of 303) done in 37.70 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp OK ( 12.91 sec) CH3_B2PLYP_allelec.inp OK ( 30.26 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-double-hybrid-3 (212 of 303) done in 43.18 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/DFTB/regtest-nonscc ch2o-1.inp OK ( 0.97 sec) ch2o-2.inp OK ( 1.09 sec) ch2o-3.inp OK ( 1.30 sec) ch2o-r.inp OK ( 1.17 sec) h2-1.inp OK ( 0.91 sec) h2-2.inp OK ( 0.92 sec) h2-3.inp OK ( 0.96 sec) h2-4.inp OK ( 1.18 sec) h2o-32_1.inp OK ( 2.02 sec) h2o-32_2.inp OK ( 2.11 sec) h2o-32_3.inp OK ( 1.79 sec) h2o-32_4.inp OK ( 6.25 sec) MoS.inp OK ( 1.69 sec) n2.inp OK ( 2.64 sec) s2.inp OK ( 1.25 sec) ch2o_atprop.inp OK ( 0.89 sec) MoS_atprop.inp OK ( 1.54 sec) h2o-32_atprop.inp OK ( 2.25 sec) co2_1.inp OK ( 1.08 sec) co2_2.inp OK ( 1.17 sec) co2_3.inp OK ( 0.97 sec) si_kp1.inp OK ( 3.57 sec) si_kp2.inp OK ( 18.67 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/DFTB/regtest-nonscc (213 of 303) done in 56.39 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-slab hbn3_1h2o_ff.inp OK ( 110.57 sec) hbn3_1h2o_ff_pyz.inp OK ( 107.74 sec) hbn3_1h2o_dipcor_ff.inp OK ( 112.28 sec) hbn3_1h2o_dipcor_ff_pyz.inp OK ( 115.15 sec) hbn3_1h2o_ff_pyz_2dps.inp OK ( 106.59 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-slab (214 of 303) done in 552.33 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/xTB/regtest-4 H2O-32-xtb-ls-1.inp OK ( 4.36 sec) H2O-32-xtb-ls-2.inp OK ( 1.91 sec) H2O-32-xtb-ls-3.inp OK ( 2.20 sec) H2O-32-xtb-ls-4.inp OK ( 2.80 sec) H2O-32-xtb-ls-5.inp OK ( 2.70 sec) H2O-32-xtb-ls-6.inp OK ( 2.52 sec) H2O-32-xtb-ls-7.inp OK ( 2.59 sec) H2O-32-xtb-ls-8.inp OK ( 2.51 sec) H2O-xtb-tc2-1.inp OK ( 2.86 sec) H2O-xtb-tc2-2.inp OK ( 2.98 sec) H2O-32-xtb-trs4.inp OK ( 1.74 sec) H2O-32-xtb-trs4-dyn.inp OK ( 1.83 sec) h2o_vib.inp OK ( 5.19 sec) tmol.inp OK ( 1.93 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/xTB/regtest-4 (215 of 303) done in 38.13 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/NEB/regtest-4 NEB-MIXED.inp OK ( 8.72 sec) 2gly_IT-NEB-CV.inp OK ( 7.52 sec) 2gly_IT-NEB-CV-res.inp OK ( 3.89 sec) UO2-2x2x2-CI-NEB-core-shell.inp OK ( 15.09 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp OK ( 13.65 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/NEB/regtest-4 (216 of 303) done in 48.88 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-gw-ic-model IC_no_wf_update.inp OK ( 37.14 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-gw-ic-model (217 of 303) done in 37.14 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-epr-2 NO2-EPR-1.inp OK ( 21.13 sec) NO2-EPR-2.inp OK ( 10.51 sec) NO2-EPR-3.inp OK ( 12.09 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-epr-2 (218 of 303) done in 43.73 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp OK ( 18.27 sec) H2O_B2PLYP.inp OK ( 11.75 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-double-hybrid-1 (219 of 303) done in 30.03 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-gpw-9 nlcc-mix.inp OK ( 17.10 sec) C2H4_GRRM.inp OK ( 1.85 sec) h2o_GRRM.inp OK ( 5.57 sec) C2H4_frozen_GRRM.inp OK ( 1.58 sec) h2o_frozen_GRRM.inp OK ( 3.77 sec) C2H4_SCINE.inp OK ( 2.40 sec) h2o_SCINE.inp OK ( 5.19 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-gpw-9 (220 of 303) done in 37.44 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QMMM/xTB/regtest wdim_scc.inp OK ( 1.38 sec) wdim_nonscc.inp OK ( 1.25 sec) wdimmc_scc.inp OK ( 1.23 sec) wdimmc_nonscc.inp OK ( 1.18 sec) epc_1.inp OK ( 1.22 sec) epc_2.inp OK ( 1.17 sec) epc_3.inp OK ( 1.27 sec) epc_4.inp OK ( 1.33 sec) fdeb_1.inp OK ( 3.72 sec) fdeb_2.inp OK ( 3.93 sec) fdeb_3.inp OK ( 3.24 sec) fdeb_4.inp OK ( 4.53 sec) fdeb_5.inp OK ( 3.35 sec) fdeb_6.inp OK ( 4.44 sec) fdeb_7.inp OK ( 5.74 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QMMM/xTB/regtest (221 of 303) done in 38.97 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp OK ( 8.69 sec) dftd2_t1.inp OK ( 1.53 sec) dftd2_t2.inp OK ( 1.08 sec) dftd2_t3.inp OK ( 1.02 sec) dftd2_t4.inp OK ( 4.89 sec) dftd3_t1.inp OK ( 1.50 sec) dftd3_t2.inp OK ( 1.23 sec) dftd3_t3.inp OK ( 2.14 sec) dftd3src1.inp OK ( 9.43 sec) dftd3src2.inp OK ( 21.40 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-dft-vdw-corr-1 (222 of 303) done in 52.90 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-meta H2O-IP-meta.inp OK ( 40.01 sec) acid_water_meta.inp OK ( 11.86 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-meta (223 of 303) done in 51.87 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/Fist/regtest-8 G87.inp OK ( 6.20 sec) G87_2.inp OK ( 6.52 sec) G96.inp OK ( 5.94 sec) G96_ei_scale.inp OK ( 5.66 sec) water.inp OK ( 3.27 sec) water_vel.inp OK ( 3.59 sec) water_2.inp OK ( 3.47 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/Fist/regtest-8 (224 of 303) done in 34.65 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp OK ( 2.60 sec) nh3_g4x6_excl_qm.inp OK ( 2.84 sec) water_colv_excl_mm.inp OK ( 2.68 sec) water_colv_excl_qm.inp OK ( 2.80 sec) water_fixd_excl_mm.inp OK ( 2.09 sec) water_fixd_excl_qm.inp OK ( 2.44 sec) water_g3x3_excl_mm.inp OK ( 2.37 sec) water_g3x3_excl_qm.inp OK ( 2.57 sec) Si_tersoff_qmmm.inp OK ( 14.02 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QMMM/SE/regtest_2 (225 of 303) done in 34.41 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QMMM/QS/regtest-4 crys_per_qmmm.inp OK ( 7.35 sec) crys_per_qmmm_anal.inp OK ( 6.76 sec) crys_per_qmmm_spln.inp OK ( 7.45 sec) crys_per_qmmm_none.inp OK ( 4.26 sec) acn-qmmm-re.inp OK ( 2.73 sec) acn-conn-1.inp OK ( 8.07 sec) wat_nacl.inp OK ( 6.33 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QMMM/QS/regtest-4 (226 of 303) done in 42.96 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-cdft-4-1 HeH-noconstraint.inp OK ( 4.82 sec) HeH-cdft-secant.inp OK ( 6.57 sec) HeH-cdft-broyden-bt1.inp OK ( 10.19 sec) HeH-cdft-broyden-bt2.inp OK ( 10.69 sec) HeH-cdft-broyden-bt1explicit.inp OK ( 8.22 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-cdft-4-1 (227 of 303) done in 40.48 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QMMM/DFTB/regtest wdim_scc.inp OK ( 1.03 sec) wdim_nonscc.inp OK ( 1.14 sec) wdimmc_scc.inp OK ( 1.10 sec) wdimmc_nonscc.inp OK ( 1.04 sec) epc_1.inp OK ( 1.16 sec) epc_2.inp OK ( 1.00 sec) epc_3.inp OK ( 1.11 sec) epc_4.inp OK ( 1.21 sec) fdeb_1.inp OK ( 3.53 sec) fdeb_2.inp OK ( 3.60 sec) fdeb_3.inp OK ( 3.26 sec) fdeb_4.inp OK ( 4.29 sec) fdeb_5.inp OK ( 3.13 sec) fdeb_6.inp OK ( 4.17 sec) fdeb_7.inp OK ( 5.88 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QMMM/DFTB/regtest (228 of 303) done in 36.66 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp OK ( 27.96 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-sccs-2 (229 of 303) done in 27.96 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-mp2-1 H2O-01.inp OK ( 17.71 sec) Li.inp OK ( 23.76 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-mp2-1 (230 of 303) done in 41.47 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/Fist/regtest-10 ar3_angvel_zero_000.inp OK ( 1.10 sec) ar3_angvel_zero_001.inp OK ( 1.12 sec) ar3_angvel_zero_002.inp OK ( 1.14 sec) water_2_angvel_zero_000.inp OK ( 1.28 sec) water_2_angvel_zero_001.inp OK ( 1.23 sec) water_2_angvel_zero_002.inp OK ( 1.21 sec) nh3-meta-0.inp OK ( 2.36 sec) nh3-meta-1.inp OK ( 2.31 sec) nh3-meta-2.inp OK ( 2.41 sec) nh3-meta-3.inp OK ( 2.37 sec) nh3-meta-4.inp OK ( 3.75 sec) c60_pl_pl_angl1_restr.inp OK ( 3.47 sec) c60_pl_pl_angl2_restr.inp OK ( 3.46 sec) c60_meta_lagr.inp OK ( 1.36 sec) 2gly_mtd_rp_dp_rmsd.inp OK ( 2.27 sec) 2gly_mtd_rprmsd.inp OK ( 2.43 sec) 2gly_mtd_dprmsd.inp OK ( 2.43 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/Fist/regtest-10 (231 of 303) done in 35.71 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-nlmo pipek_C6H6.inp OK ( 30.42 sec) Si-nlmos.inp OK ( 33.63 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-nlmo (232 of 303) done in 64.04 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-md-lgvregion langevin_regions-1.inp OK ( 4.51 sec) langevin_regions-2.inp OK ( 4.55 sec) langevin_regions-3.inp OK ( 4.81 sec) langevin_regions-4.inp OK ( 4.69 sec) langevin_regions-5.inp OK ( 5.73 sec) langevin_regions-6.inp OK ( 6.11 sec) langevin_regions-7.inp OK ( 6.04 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-md-lgvregion (233 of 303) done in 36.44 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-almo-eda almo-eda-x.inp OK ( 31.16 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-almo-eda (234 of 303) done in 31.16 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-cdft-1 water-noconstraint.inp OK ( 5.36 sec) water-cdft-1.inp OK ( 1.83 sec) water-cdft-2.inp OK ( 1.77 sec) water-cdft-3.inp OK ( 1.94 sec) water-cdft-4.inp OK ( 2.04 sec) water-cdft-5.inp OK ( 1.83 sec) water-cdft-6.inp OK ( 1.96 sec) water-cdft-9.inp OK ( 14.52 sec) water-cdft-7.inp OK ( 1.76 sec) water-cdft-8.inp OK ( 1.89 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-cdft-1 (235 of 303) done in 34.90 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-all-electron H2O-xrd.inp OK ( 6.13 sec) H2O-rhotot-cube.inp OK ( 7.25 sec) NO2-rhotot-cube.inp OK ( 13.64 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-all-electron (236 of 303) done in 27.02 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-gapw-2 Li-ROKS.inp OK ( 4.31 sec) NO2-ROKS.inp OK ( 8.47 sec) C-levelshift.inp OK ( 4.58 sec) H2-pbe-restart-run.inp OK ( 11.62 sec) H2-pbe-restart-rerun.inp OK ( 3.60 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-gapw-2 (237 of 303) done in 32.58 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-hirshfeld htest_1.inp OK ( 1.80 sec) htest_2.inp OK ( 1.75 sec) htest_3.inp OK ( 2.18 sec) htest_4.inp OK ( 1.82 sec) htest_5.inp OK ( 1.90 sec) htest_6.inp OK ( 2.45 sec) htest_7.inp OK ( 2.04 sec) htest_8.inp OK ( 2.13 sec) htest_9.inp OK ( 2.75 sec) hlsd_1.inp OK ( 2.50 sec) hlsd_2.inp OK ( 3.54 sec) hlsd_3.inp OK ( 2.63 sec) hlsd_4.inp OK ( 2.82 sec) hlsd_5.inp OK ( 3.01 sec) hlsd_6.inp OK ( 3.00 sec) hlsd_7.inp OK ( 3.08 sec) hlsd_8.inp OK ( 3.73 sec) hlsd_9.inp OK ( 3.77 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-hirshfeld (238 of 303) done in 46.90 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-ot-refine h2o_ot_refine_1.inp OK ( 2.81 sec) h2o_ot_refine_2.inp OK ( 2.82 sec) h2o_ot_refine_diis_1.inp OK ( 3.14 sec) h2o_ot_refine_diis_2.inp OK ( 2.94 sec) o2_ot_refine_1.inp OK ( 4.17 sec) o2_ot_refine_2.inp OK ( 3.85 sec) o2_ot_refine_diis_1.inp OK ( 4.78 sec) o2_ot_refine_diis_2.inp OK ( 4.15 sec) ethylene_l1_loc.inp OK ( 4.03 sec) o2_ot_refine_roks.inp OK ( 4.06 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-ot-refine (239 of 303) done in 36.75 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-gpw-2-1 H2-vib.inp OK ( 12.97 sec) H2-vib_tc.inp OK ( 12.38 sec) H2O-2.inp OK ( 2.87 sec) H2O-3.inp OK ( 3.26 sec) H2O-4.inp OK ( 3.00 sec) ZrO.inp OK ( 4.06 sec) Ar-12.inp OK ( 2.69 sec) Ar-13.inp OK ( 2.75 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-gpw-2-1 (240 of 303) done in 43.97 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp OK ( 12.73 sec) H2O_DSD-BLYP.inp OK ( 12.23 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-double-hybrid-2 (241 of 303) done in 24.95 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/ATOM/regtest-2 H.inp OK ( 2.66 sec) He_1.inp OK ( 0.91 sec) He_2.inp OK ( 0.84 sec) He_3.inp OK ( 0.90 sec) He_5.inp OK ( 0.88 sec) F_1.inp OK ( 0.99 sec) F_2.inp OK ( 1.00 sec) F_3.inp OK ( 0.98 sec) F_4.inp OK ( 0.98 sec) F_5.inp OK ( 0.94 sec) U.inp OK ( 24.40 sec) Ru.inp OK ( 12.34 sec) Ru_basis.inp OK ( 1.02 sec) Ru_conf.inp OK ( 25.91 sec) atom_1.inp OK ( 1.04 sec) atom_2.inp OK ( 1.00 sec) atom_3.inp OK ( 1.16 sec) atom_4.inp OK ( 1.07 sec) atom_5.inp OK ( 1.13 sec) atom_c1.inp OK ( 1.04 sec) atom_c2.inp OK ( 1.02 sec) atom_c3.inp OK ( 0.88 sec) atom_c4.inp OK ( 0.94 sec) atom_c5.inp OK ( 0.88 sec) slater_0.inp OK ( 0.86 sec) slater_1.inp OK ( 0.80 sec) slater_2.inp OK ( 2.31 sec) slater_3.inp OK ( 0.82 sec) slater_4.inp OK ( 0.83 sec) slater_5.inp OK ( 0.90 sec) slater_6.inp OK ( 1.63 sec) slater_7.inp OK ( 5.61 sec) slater_8.inp OK ( 0.92 sec) slater_9.inp OK ( 1.62 sec) slater_10.inp OK ( 0.92 sec) Hg.inp OK ( 17.15 sec) C.inp OK ( 2.29 sec) C_ADMM.inp OK ( 1.21 sec) C_tpss.inp OK ( 2.93 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/ATOM/regtest-2 (242 of 303) done in 125.71 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/Fist/regtest-1-1 Si_1000.inp OK ( 3.89 sec) pot_input.inp OK ( 0.99 sec) pot_bond.inp OK ( 1.08 sec) pot_bend.inp OK ( 1.02 sec) pot_ub.inp OK ( 1.07 sec) pot_tor.inp OK ( 1.01 sec) pot_onfo.inp OK ( 0.95 sec) pot_onfo_elec.inp OK ( 1.03 sec) gmax.inp OK ( 1.08 sec) argon_wildcard.inp OK ( 1.13 sec) argon_muc.inp OK ( 2.50 sec) argon_muc-r.inp OK ( 2.76 sec) argon.inp OK ( 2.33 sec) argon_npt.inp OK ( 2.25 sec) water_1.inp OK ( 3.03 sec) water_1_res_1.inp OK ( 1.19 sec) water_1_res_2.inp OK ( 1.19 sec) water_1_res_3.inp OK ( 1.08 sec) water_2.inp OK ( 3.01 sec) water_2_rescaleF.inp OK ( 2.86 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/Fist/regtest-1-1 (243 of 303) done in 35.47 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp OK ( 2.58 sec) H2O-dft-ls-NEWTONSCHULZ.inp OK ( 2.74 sec) H2O-dft-ls-PROOT3.inp OK ( 2.54 sec) H2O-dft-ls-PROOT4.inp OK ( 2.70 sec) H2O-dft-ls-PROOT5.inp OK ( 2.92 sec) H2O-dft-ls-NEWTONSCHULZ3.inp OK ( 3.01 sec) H2O-dft-ls-NEWTONSCHULZ4.inp OK ( 2.74 sec) H2O-dft-ls-NEWTONSCHULZ5.inp OK ( 2.63 sec) H2O-dft-ls-NEWTONSCHULZ6.inp OK ( 2.66 sec) H2O-dft-ls-NEWTONSCHULZ7.inp OK ( 2.75 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp OK ( 2.78 sec) H2O-dft-ls-SUBMATRIX-NS.inp OK ( 2.49 sec) H2O-dft-ls-SUBMATRIX-NS3.inp OK ( 2.65 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp OK ( 2.45 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp OK ( 2.60 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp OK ( 2.74 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-dm-ls-scf-4 (244 of 303) done in 42.98 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-sym-4 c_32_austerite.inp OK ( 1.48 sec) c_32_B6Cu.inp OK ( 0.94 sec) c_32_BaHg11.inp OK ( 0.94 sec) c_32_bcc.inp OK ( 0.89 sec) c_32_bcristobalite.inp OK ( 1.16 sec) c_32_Ca33Ge.inp OK ( 1.02 sec) c_32_Ca7Ge.inp OK ( 1.22 sec) c_32_causterite.inp OK ( 1.15 sec) c_32_cferrite.inp OK ( 1.59 sec) c_32_Cr23C6.inp OK ( 1.40 sec) c_32_Cr3Si.inp OK ( 1.01 sec) c_32_CsCl.inp OK ( 0.90 sec) c_32_Cu2Mg.inp OK ( 1.07 sec) c_32_Cu3Au.inp OK ( 0.88 sec) c_32_diamond.inp OK ( 1.07 sec) c_32_F3W3C.inp OK ( 1.38 sec) c_32_fcc.inp OK ( 1.04 sec) c_32_ferrite.inp OK ( 1.09 sec) c_32_fluorite.inp OK ( 1.17 sec) c_32_Ga4Ni3.inp OK ( 1.38 sec) c_32_hausterite.inp OK ( 0.98 sec) c_32_Heusler.inp OK ( 1.14 sec) c_32_hferrite16.inp OK ( 0.98 sec) c_32_hferrite54.inp OK ( 1.12 sec) c_32_La2O3.inp OK ( 0.95 sec) c_32_NaCl.inp OK ( 1.14 sec) c_32_NbO.inp OK ( 0.99 sec) c_32_NiTi2.inp OK ( 1.24 sec) c_32_Pt3O4.inp OK ( 1.01 sec) c_32_Sb2Tl7.inp OK ( 1.12 sec) c_32_Si34.inp OK ( 1.30 sec) c_32_Si46.inp OK ( 1.28 sec) c_32_spinel.inp OK ( 1.19 sec) c_32_UB12.inp OK ( 1.12 sec) c_3_Te.inp OK ( 1.01 sec) c_4_PbZrO3.inp OK ( 0.93 sec) c_5_AgAuTe4.inp OK ( 0.86 sec) c_5_AlCl3.inp OK ( 0.94 sec) c_5_AsCu3S4.inp OK ( 0.95 sec) c_5_aSe.inp OK ( 1.11 sec) c_5_AsGa.inp OK ( 0.93 sec) c_5_AsK3S4.inp OK ( 1.03 sec) c_5_Au5Mn2.inp OK ( 1.00 sec) c_5_AuTe2.inp OK ( 0.93 sec) c_5_B2Pd5.inp OK ( 0.99 sec) c_5_bSe.inp OK ( 0.95 sec) c_5_CdTe.inp OK ( 0.89 sec) c_5_CeNiC2.inp OK ( 0.87 sec) c_5_CuO.inp OK ( 0.83 sec) c_5_FeCaSi2O6.inp OK ( 0.99 sec) c_5_GeS2.inp OK ( 0.94 sec) c_5_HgBr2.inp OK ( 0.90 sec) c_5_KClO3.inp OK ( 0.93 sec) c_5_NiTi.inp OK ( 0.81 sec) c_5_O2.inp OK ( 0.95 sec) c_5_P84.inp OK ( 1.84 sec) c_5_PdSn2.inp OK ( 0.82 sec) c_5_Pu.inp OK ( 0.89 sec) c_5_ZrO2.inp OK ( 0.88 sec) c_7_AgZn.inp OK ( 0.87 sec) c_7_BiI3.inp OK ( 0.84 sec) c_7_cubane.inp OK ( 0.92 sec) c_7_FeTiO3.inp OK ( 0.92 sec) c_7_PdAl.inp OK ( 0.97 sec) c_8_AlF3.inp OK ( 0.98 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-sym-4 (245 of 303) done in 68.04 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-kp-3 cc1.inp OK ( 123.09 sec) bn1.inp OK ( 3.54 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-kp-3 (246 of 303) done in 126.62 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp OK ( 15.21 sec) si8_lsd_broy_wc_list.inp OK ( 14.86 sec) si8_lsd_broy_wc_list_rst.inp OK ( 14.05 sec) si8_lsd_broy_fm0.2.inp OK ( 14.55 sec) c8_kerker.inp OK ( 4.39 sec) c8_pmix.inp OK ( 4.28 sec) c8_pmix_gapw.inp OK ( 5.81 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-gpw-6-3 (247 of 303) done in 73.16 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-hfx-2 H2O-c.inp OK ( 3.09 sec) H2O-sl.inp OK ( 3.69 sec) H2O-lsd-c.inp OK ( 3.75 sec) H2O-lsd-sl.inp OK ( 4.20 sec) H2O-lsd-c_ic.inp OK ( 3.27 sec) H2O-lsd-sl_ic.inp OK ( 4.37 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-hfx-2 (248 of 303) done in 22.37 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-dft-filtermat Si_bulk8.inp OK ( 31.09 sec) Si_bulk8-2.inp OK ( 30.73 sec) Si_bulk8-3.inp OK ( 31.26 sec) Si_bulk8-4.inp OK ( 29.80 sec) Si_bulk8-5.inp OK ( 28.06 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-dft-filtermat (249 of 303) done in 150.94 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/Fist/regtest-14 argon-nve.inp OK ( 2.00 sec) argon-nose.inp OK ( 2.58 sec) argon-csvr.inp OK ( 2.23 sec) argon-gle.inp OK ( 2.45 sec) argon-gle_r.inp OK ( 2.69 sec) water_mm3.inp OK ( 1.01 sec) lamol.inp OK ( 4.80 sec) imp_test_11.inp OK ( 0.90 sec) imp_test_12.inp OK ( 1.04 sec) imp_test_21.inp OK ( 0.82 sec) imp_test_22.inp OK ( 0.84 sec) opbend_test.inp OK ( 0.88 sec) 11_exvdw_12_exei.inp OK ( 0.93 sec) 11_exvdw_11_exei.inp OK ( 0.82 sec) 12_exvdw_12_exei.inp OK ( 0.79 sec) 12_exvdw_12_exei_list_1.inp OK ( 0.88 sec) 12_exvdw_12_exei_list_1_check.inp OK ( 0.91 sec) 12_exvdw_12_exei_list_2.inp OK ( 0.87 sec) 12_exvdw_12_exei_list_2_c.inp OK ( 0.93 sec) 12_exvdw_12_exei_list_empty.inp OK ( 0.85 sec) H2O-1-fues.inp OK ( 0.83 sec) ignore.inp OK ( 0.99 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/Fist/regtest-14 (250 of 303) done in 31.02 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp OK ( 14.03 sec) h2o-nmr-nics-1.inp OK ( 7.04 sec) no-gapw-nics.inp OK ( 5.45 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-nmr-3 (251 of 303) done in 26.52 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-rtp-1 H2plus-rtp.inp OK ( 4.94 sec) H2plus-rtp-1.inp OK ( 2.47 sec) H2-rtp.inp OK ( 3.55 sec) H2-emd.inp OK ( 4.05 sec) H2plus-emd-1.inp OK ( 3.30 sec) H2plus-emd.inp OK ( 4.85 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-rtp-1 (252 of 303) done in 23.15 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-as h2o.inp OK ( 5.15 sec) be.inp OK ( 18.28 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-as (253 of 303) done in 23.43 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/FARMING/regtest-1 farming-1.inp OK ( 2.95 sec) farming-2.inp OK ( 3.16 sec) farming-3.inp OK ( 1.78 sec) farming-4.inp OK ( 2.92 sec) farming-5.inp OK ( 3.17 sec) farming-6.inp OK ( 1.66 sec) farming-7.inp OK ( 2.71 sec) farming-8.inp OK ( 2.80 sec) farming-9.inp OK ( 1.06 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/FARMING/regtest-1 (254 of 303) done in 22.20 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp OK ( 7.60 sec) H2O-hybrid-bhandhlyp.inp OK ( 7.23 sec) H2O-hybrid-pbe0.inp OK ( 7.12 sec) H2O-hybrid-b3lyp.inp OK ( 6.92 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-hybrid-1 (255 of 303) done in 28.87 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-cdft-2 HeH-noconstraint.inp OK ( 4.84 sec) He+-noconstraint.inp OK ( 1.61 sec) H-noconstraint.inp OK ( 1.64 sec) HeH-cdft-1.inp OK ( 1.53 sec) HeH-cdft-2.inp OK ( 1.70 sec) HeH-cdft-3.inp OK ( 1.69 sec) HeH-cdft-4.inp OK ( 1.67 sec) HeH-cdft-9.inp OK ( 1.77 sec) HeH-cdft-5.inp OK ( 2.85 sec) HeH-cdft-6.inp OK ( 2.72 sec) HeH-cdft-7.inp OK ( 2.75 sec) HeH-cdft-8.inp OK ( 1.71 sec) HeH-cdft-10.inp OK ( 1.70 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-cdft-2 (256 of 303) done in 28.16 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp OK ( 3.33 sec) 2gly_DIIS-NEB.inp OK ( 2.97 sec) 2gly_DIIS-SD-NEB.inp OK ( 2.37 sec) 2gly_DIIS-SD-2.inp OK ( 3.04 sec) 2gly_DIIS-DNEB.inp OK ( 2.87 sec) 2gly_DIIS-SM.inp OK ( 2.90 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/NEB/regtest-2 (257 of 303) done in 17.48 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/FE/regtest-1 Solv_alch_chng.inp OK ( 16.52 sec) Solv_alch_chng_dist.inp OK ( 15.01 sec) Solv_alch_chng_simpl.inp OK ( 14.91 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/FE/regtest-1 (258 of 303) done in 46.44 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp OK ( 2.85 sec) ch4-gapw-issc-2.inp OK ( 3.20 sec) no-gapw-issc-1.inp OK ( 3.46 sec) nh3-issc-op-1.inp OK ( 2.08 sec) ch4-gapw-issc-pso-1.inp OK ( 3.01 sec) he-polar-1.inp OK ( 1.54 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-spin-spin-1 (259 of 303) done in 16.13 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-cdft-3-1 HeH-noconstraint.inp OK ( 4.46 sec) HeH-cdft-state-1.inp OK ( 5.98 sec) HeH-cdft-state-2-reversed.inp OK ( 6.11 sec) HeH-mixed-cdft-reversed-1.inp OK ( 2.39 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-cdft-3-1 (260 of 303) done in 18.94 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-nmr-2 He_nmr_full.inp OK ( 16.61 sec) he2_bug_disp.inp OK ( 3.78 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-nmr-2 (261 of 303) done in 20.38 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp OK ( 0.97 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp OK ( 1.17 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp OK ( 1.11 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp OK ( 1.05 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp OK ( 1.20 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 ( 1.09 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp OK ( 1.10 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp OK ( 1.09 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp OK ( 1.06 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp OK ( 0.98 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp OK ( 1.08 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp OK ( 1.03 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp OK ( 1.06 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp OK ( 1.06 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp OK ( 1.05 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp OK ( 1.01 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp OK ( 0.98 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp OK ( 1.11 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp OK ( 1.15 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp OK ( 1.11 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp OK ( 1.00 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp OK ( 0.96 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp OK ( 0.99 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp OK ( 1.11 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp OK ( 1.09 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp OK ( 1.01 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp OK ( 1.09 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp OK ( 1.02 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp OK ( 1.05 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp OK ( 1.05 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp OK ( 1.04 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp OK ( 1.01 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp OK ( 0.95 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp OK ( 0.96 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp OK ( 0.92 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp OK ( 1.04 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp OK ( 0.99 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp OK ( 1.02 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp OK ( 0.92 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp OK ( 1.05 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp OK ( 1.08 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp OK ( 1.02 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp OK ( 1.06 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp OK ( 1.03 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp OK ( 0.98 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp OK ( 1.13 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp OK ( 1.03 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp OK ( 1.02 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp OK ( 1.04 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp OK ( 1.05 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 ( 1.05 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp OK ( 1.00 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp OK ( 0.95 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp OK ( 0.97 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 ( 1.00 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 ( 0.99 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp OK ( 1.17 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp OK ( 1.09 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/Fist/regtest-excl-R (262 of 303) done in 66.54 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp OK ( 1.85 sec) h2o_ot_poly_on_the_fly_l1.inp OK ( 2.24 sec) o2_ot_lwdn_on_the_fly_l1.inp OK ( 2.89 sec) o2_ot_poly_on_the_fly_l1.inp OK ( 2.76 sec) h2o_ot_refine_3.inp OK ( 1.72 sec) h2o_ot_refine_4.inp OK ( 1.53 sec) o2_ot_refine_3.inp OK ( 2.25 sec) o2_ot_refine_4.inp OK ( 1.91 sec) h2o_ot_precond_1.inp OK ( 1.36 sec) h2o_ot_precond_2.inp OK ( 1.21 sec) h2o_ot_precond_3.inp OK ( 1.30 sec) h2o_ot_precond_4.inp OK ( 1.17 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-ot-refine-3 (263 of 303) done in 22.20 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-optbas H2O-ref.inp OK ( 5.01 sec) opt-1.inp OK ( 21.08 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-optbas (264 of 303) done in 26.09 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp OK ( 1.59 sec) h2o_ot_chol_diis_1.inp OK ( 1.68 sec) h2o_ot_lwdn_1.inp OK ( 1.57 sec) h2o_ot_lwdn_diis_1.inp OK ( 1.68 sec) o2_ot_chol_1.inp OK ( 1.85 sec) o2_ot_chol_diis_1.inp OK ( 1.96 sec) o2_ot_lwdn_1.inp OK ( 1.89 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 ( 1.13 sec) h2o_ot_precond_5.inp OK ( 1.22 sec) h2o_ot_precond_6.inp OK ( 1.26 sec) h2o_ot_precond_7.inp OK ( 1.24 sec) h2o_ot_precond_8.inp OK ( 1.16 sec) h2o_ot_precond_10.inp OK ( 1.22 sec) h2o_ot_precond_11.inp OK ( 1.13 sec) no_ot_precond_2.inp OK ( 1.34 sec) no_ot_precond_3.inp OK ( 1.28 sec) no_ot_precond_5.inp OK ( 1.45 sec) no_ot_precond_6.inp OK ( 1.38 sec) no_ot_precond_7.inp OK ( 1.48 sec) no_ot_precond_8.inp OK ( 1.42 sec) no_ot_precond_10.inp OK ( 1.34 sec) no_ot_precond_11.inp OK ( 1.51 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-ot-refine-2 (265 of 303) done in 35.12 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/NEB/regtest-1 2gly_B-NEB.inp OK ( 3.15 sec) 2gly_CI-NEB.inp OK ( 2.78 sec) 2gly_EB-NEB.inp OK ( 2.90 sec) 2gly_IT-NEB.inp OK ( 2.62 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/NEB/regtest-1 (266 of 303) done in 11.45 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/TAMC/regtest dimer.inp OK ( 14.00 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/TAMC/regtest (267 of 303) done in 14.00 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp OK ( 1.69 sec) H2O-32_NVT_CSVR_glob.inp OK ( 1.31 sec) H2O-32_NVT_CSVR_globR.inp OK ( 1.26 sec) H2O-32_NVT_CSVR_massF.inp OK ( 1.64 sec) H2O-32_NVT_CSVR_mass.inp OK ( 1.51 sec) H2O-32_NVT_CSVR_massR.inp OK ( 1.48 sec) H2O-32_NVT_CSVR_molF.inp OK ( 1.66 sec) H2O-32_NVT_CSVR_mol.inp OK ( 1.32 sec) H2O-32_NVT_CSVR_molR.inp OK ( 1.35 sec) H2O-32_NPT_CVSR.inp OK ( 1.31 sec) H2O-32_NPT_CVSR_R.inp OK ( 1.48 sec) H2O-32_NPT_CVSR_NOSE.inp OK ( 1.48 sec) H2O-32_NPT_CVSR_NOSE_R.inp OK ( 1.29 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/Fist/regtest-9 (268 of 303) done in 18.77 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp OK ( 1.05 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp OK ( 0.98 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp OK ( 1.00 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp OK ( 0.97 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp OK ( 1.04 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp OK ( 1.01 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp OK ( 1.05 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 ( 1.03 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp OK ( 1.05 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp OK ( 1.04 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp OK ( 1.06 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp OK ( 1.08 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp OK ( 1.00 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp OK ( 1.04 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp OK ( 1.01 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp OK ( 1.01 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp OK ( 1.03 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp OK ( 0.98 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp OK ( 1.00 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp OK ( 1.07 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp OK ( 0.98 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp OK ( 0.98 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp OK ( 0.96 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp OK ( 0.94 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp OK ( 0.99 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp OK ( 0.96 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp OK ( 0.99 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp OK ( 0.99 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp OK ( 1.03 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp OK ( 1.02 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp OK ( 1.04 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp OK ( 0.98 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp OK ( 0.97 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp OK ( 0.96 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp OK ( 1.09 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp OK ( 0.97 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp OK ( 0.99 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp OK ( 1.03 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp OK ( 0.96 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp OK ( 0.99 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp OK ( 1.07 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp OK ( 1.09 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp OK ( 1.01 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp OK ( 1.00 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp OK ( 0.99 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp OK ( 1.02 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp OK ( 1.07 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp OK ( 1.09 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp OK ( 1.05 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp OK ( 1.07 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp OK ( 1.00 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp OK ( 1.07 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp OK ( 0.98 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp OK ( 1.08 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 ( 0.99 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 ( 0.96 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp OK ( 1.17 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp OK ( 1.02 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp OK ( 1.01 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp OK ( 0.99 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp OK ( 1.04 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/Fist/regtest-excl-G (269 of 303) done in 65.16 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS C.inp OK ( 11.71 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS (270 of 303) done in 11.71 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/Fist/regtest-13 pc-222.inp OK ( 11.57 sec) check_ex_14.inp OK ( 0.98 sec) test_ex_14.inp OK ( 0.90 sec) si_muc_cell_opt.inp OK ( 0.99 sec) H2O2_auto_excl.inp OK ( 0.88 sec) H2O2_topo_excl.inp OK ( 0.81 sec) SF6_auto_excl.inp OK ( 0.77 sec) SF6_topo_excl.inp OK ( 0.85 sec) Pt_1H2O_eam_tersoff.inp OK ( 0.89 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/Fist/regtest-13 (271 of 303) done in 18.63 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QMMM/QS/regtest-shell-pol input_rigid.inp OK ( 44.30 sec) input_shell.inp OK ( 43.24 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QMMM/QS/regtest-shell-pol (272 of 303) done in 87.54 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-mom-1 h2o_pbe_gs.inp OK ( 2.77 sec) h2o_pbe_mom_s1.inp OK ( 2.78 sec) h2o_pbe_mom_s2.inp OK ( 2.99 sec) h2o_pbe_mom_s3.inp OK ( 2.87 sec) h2o_pbe_t1.inp OK ( 3.14 sec) h2o_pbe_mom_t2.inp OK ( 2.85 sec) h2o_pbe_mom_t3.inp OK ( 2.82 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-mom-1 (273 of 303) done in 20.22 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp OK ( 1.37 sec) LJ10_minhop_2.inp OK ( 1.26 sec) LJ10_mincrawl_1.inp OK ( 3.75 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/SWARM/regtest-glbopt-1 (274 of 303) done in 6.38 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-sym-3 c_27_CdPt3.inp OK ( 0.84 sec) c_27_CdSb.inp OK ( 0.96 sec) c_27_Cementite.inp OK ( 1.04 sec) c_27_CNCl.inp OK ( 0.95 sec) c_27_Co2Si.inp OK ( 0.94 sec) c_27_CrB.inp OK ( 0.94 sec) c_27_Cu3Sb.inp OK ( 0.95 sec) c_27_CuSbS2.inp OK ( 0.89 sec) c_27_CuTe.inp OK ( 0.87 sec) c_27_Fe2C.inp OK ( 0.96 sec) c_27_FeB.inp OK ( 0.94 sec) c_27_FeS2.inp OK ( 0.98 sec) c_27_Ga3Pt5.inp OK ( 0.95 sec) c_27_GeS.inp OK ( 0.84 sec) c_27_gPu.inp OK ( 0.90 sec) c_27_HgCl2.inp OK ( 0.89 sec) c_27_I2.inp OK ( 0.81 sec) c_27_KCNS.inp OK ( 0.91 sec) c_27_MgB2C2.inp OK ( 1.02 sec) c_27_MgB4.inp OK ( 0.97 sec) c_27_MnP.inp OK ( 0.87 sec) c_27_MoPt2.inp OK ( 0.90 sec) c_27_PbCl2.inp OK ( 0.97 sec) c_27_PtSn4.inp OK ( 0.81 sec) c_27_ReSi2.inp OK ( 0.92 sec) c_27_Sb2O3.inp OK ( 0.91 sec) c_27_Sb2S3.inp OK ( 1.00 sec) c_27_sGa.inp OK ( 0.95 sec) c_27_SnS.inp OK ( 0.85 sec) c_27_SSi2.inp OK ( 0.89 sec) c_27_TiO2.inp OK ( 0.99 sec) c_27_TiS2.inp OK ( 0.86 sec) c_27_TlF.inp OK ( 0.82 sec) c_28_aHg.inp OK ( 0.87 sec) c_28_arsenic.inp OK ( 0.99 sec) c_28_bPo.inp OK ( 0.82 sec) c_28_CO.inp OK ( 0.88 sec) c_28_corundum.inp OK ( 0.99 sec) c_28_CoU.inp OK ( 0.95 sec) c_28_CuPt.inp OK ( 0.86 sec) c_28_Ga4Ni.inp OK ( 0.93 sec) c_28_NH3.inp OK ( 0.92 sec) c_28_NiSSb.inp OK ( 0.99 sec) c_29_Al12W.inp OK ( 0.88 sec) c_29_aN2.inp OK ( 0.80 sec) c_29_BC8.inp OK ( 0.92 sec) c_29_bixbyite.inp OK ( 1.10 sec) c_29_SC16.inp OK ( 0.95 sec) c_29_skutterudite.inp OK ( 0.92 sec) c_2_aPu.inp OK ( 1.00 sec) c_2_Cf.inp OK ( 0.91 sec) c_2_P2I4.inp OK ( 0.83 sec) c_31_aMn.inp OK ( 1.04 sec) c_31_AsCu3S4.inp OK ( 0.97 sec) c_31_C3Pu2.inp OK ( 1.04 sec) c_31_cl16.inp OK ( 0.98 sec) c_31_Cu5Zn8.inp OK ( 0.95 sec) c_31_Fe4C.inp OK ( 0.99 sec) c_31_MgAgAs.inp OK ( 0.94 sec) c_31_MgSnCu4.inp OK ( 0.93 sec) c_31_SiF4.inp OK ( 0.91 sec) c_31_sulvanite.inp OK ( 0.88 sec) c_31_zincblende.inp OK ( 0.96 sec) c_32_Ag2O.inp OK ( 0.96 sec) c_32_aPo.inp OK ( 0.85 sec) c_32_aReO3.inp OK ( 0.93 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-sym-3 (275 of 303) done in 61.14 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-sym-1 c_10_aB.inp OK ( 0.92 sec) c_10_Al3Ni2.inp OK ( 0.94 sec) c_10_aSm.inp OK ( 0.87 sec) c_10_BaPtSb.inp OK ( 0.86 sec) c_10_bB.inp OK ( 1.78 sec) c_10_Bi2Te3.inp OK ( 0.91 sec) c_10_bO2.inp OK ( 0.90 sec) c_10_CaC6.inp OK ( 0.89 sec) c_10_caswellsiverite.inp OK ( 0.95 sec) c_10_Fe7W6.inp OK ( 0.97 sec) c_10_H3Ho.inp OK ( 0.93 sec) c_10_hgraphite.inp OK ( 0.83 sec) c_10_LiNbO3.inp OK ( 0.94 sec) c_10_Mo2B5.inp OK ( 0.97 sec) c_10_omega.inp OK ( 0.88 sec) c_10_WC.inp OK ( 0.81 sec) c_12_Al2CdS4.inp OK ( 0.84 sec) c_12_BPO4.inp OK ( 0.86 sec) c_13_MoNi4.inp OK ( 0.94 sec) c_13_PdS.inp OK ( 1.00 sec) c_13_Te4Ti5.inp OK ( 0.85 sec) c_14_cristaobalite.inp OK ( 0.89 sec) c_14_keatite.inp OK ( 1.00 sec) c_14_ST12.inp OK ( 0.89 sec) c_15_BaS3.inp OK ( 0.88 sec) c_15_chalcopyrite.inp OK ( 0.95 sec) c_15_PZT.inp OK ( 0.88 sec) c_15_stannite.inp OK ( 0.95 sec) c_17_Al2Cu.inp OK ( 0.94 sec) c_17_Al3Ti.inp OK ( 0.90 sec) c_17_Al3Zr.inp OK ( 0.90 sec) c_17_Al4Ba.inp OK ( 0.92 sec) c_17_anatase.inp OK ( 0.89 sec) c_17_aPa.inp OK ( 0.90 sec) c_17_AsCuSiZr.inp OK ( 0.93 sec) c_17_AuCu.inp OK ( 0.86 sec) c_17_B50.inp OK ( 1.15 sec) c_17_bBeO.inp OK ( 0.99 sec) c_17_BCT5Si.inp OK ( 0.85 sec) c_17_bNp.inp OK ( 0.91 sec) c_17_bSn.inp OK ( 0.85 sec) c_17_bU.inp OK ( 1.03 sec) c_17_Cu2Sb.inp OK ( 1.00 sec) c_17_CuTi3.inp OK ( 0.93 sec) c_17_Ga2Hf.inp OK ( 0.98 sec) c_17_gCuTi.inp OK ( 0.90 sec) c_17_HoCoGa5.inp OK ( 0.86 sec) c_17_In2S3.inp OK ( 1.15 sec) c_17_In.inp OK ( 0.96 sec) c_17_Ir3Si.inp OK ( 0.91 sec) c_17_Mn12Th.inp OK ( 0.85 sec) c_17_Mn3O4.inp OK ( 1.00 sec) c_17_MoB.inp OK ( 0.87 sec) c_17_MoSi2.inp OK ( 0.88 sec) c_17_N2.inp OK ( 0.95 sec) c_17_NbNi8.inp OK ( 1.07 sec) c_17_NbP.inp OK ( 0.82 sec) c_17_PbO.inp OK ( 0.85 sec) c_17_PPr4.inp OK ( 1.22 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-sym-1 (276 of 303) done in 55.50 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-spgr copper.inp OK ( 4.82 sec) quartz.inp OK ( 7.22 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-spgr (277 of 303) done in 12.04 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-sto H2O_t1.inp OK ( 12.13 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-sto (278 of 303) done in 12.13 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/optimize_input/regtest-1 argon-ref.inp OK ( 0.96 sec) driver.inp OK ( 1.50 sec) driver-restart.inp OK ( 2.11 sec) driver-stride.inp OK ( 1.24 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/optimize_input/regtest-1 (279 of 303) done in 5.81 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp OK ( 1.21 sec) H2O-32_NVT_CSVR_gen2.inp OK ( 1.25 sec) H2O-32_NVT_CSVR_gen3.inp OK ( 1.21 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp OK ( 1.36 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp OK ( 1.28 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp OK ( 1.29 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp OK ( 1.32 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp OK ( 1.34 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp OK ( 1.36 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp OK ( 1.31 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp OK ( 1.28 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp OK ( 1.33 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp OK ( 1.33 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/Fist/regtest-11 (280 of 303) done in 16.86 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/NEB/regtest-3 2gly_IT-NEB.inp OK ( 2.38 sec) 2gly_IT-NEB-res.inp OK ( 2.35 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/NEB/regtest-3 (281 of 303) done in 4.73 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/DFTB/regtest-debug ch2o_t01.inp OK ( 1.41 sec) ch2o_t02.inp OK ( 1.40 sec) ch2o_t03.inp OK ( 1.94 sec) ch2o_t04.inp OK ( 1.84 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/DFTB/regtest-debug (282 of 303) done in 6.59 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-lsroks O2.inp OK ( 5.92 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-lsroks (283 of 303) done in 5.92 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-elpa H2O-6.inp OK ( 1.85 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-elpa (284 of 303) done in 1.85 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-pao-3 He_ref.inp OK ( 2.50 sec) He_pao_initguess_exp.inp OK ( 1.95 sec) He_pao_initguess_fock.inp OK ( 1.83 sec) He_pao_initguess_rotinv.inp OK ( 1.90 sec) He_pao_initguess_gth.inp OK ( 1.86 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-pao-3 (285 of 303) done in 10.05 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp OK ( 5.03 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QMMM/QS/regtest-lrigpw (286 of 303) done in 5.03 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-elpa-qr si128-elpa.inp OK ( 14.66 sec) si128-elpa-qr.inp OK ( 14.05 sec) si128-elpa-qr-unsafe.inp OK ( 14.02 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-elpa-qr (287 of 303) done in 42.73 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/Fist/regtest-field efield.inp OK ( 1.17 sec) dfield.inp OK ( 1.05 sec) efield_md.inp OK ( 2.69 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/Fist/regtest-field (288 of 303) done in 4.91 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/Fist/regtest-quip Quip_Cu_LJ.inp OK ( 0.79 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/Fist/regtest-quip (289 of 303) done in 0.79 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-fftw H2-big-1.inp OK ( 4.36 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-fftw (290 of 303) done in 4.36 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/Fist/regtest-plumed2 water.inp OK ( 1.07 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/Fist/regtest-plumed2 (291 of 303) done in 1.07 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/SE/regtest-3-1 H2O-MNDO-2.inp OK ( 1.48 sec) H-0.inp OK ( 1.16 sec) H2-0.inp OK ( 1.18 sec) H2.inp OK ( 1.09 sec) H2O-MNDO.inp OK ( 2.36 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/SE/regtest-3-1 (292 of 303) done in 7.25 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-linearscaling test-shrt.inp OK ( 2.48 sec) w3-filter.inp OK ( 3.67 sec) w3-filter-2.inp OK ( 1.74 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-linearscaling (293 of 303) done in 7.89 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/Fist/regtest-spgr zro.inp OK ( 0.98 sec) zro_print_atoms.inp OK ( 0.85 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/Fist/regtest-spgr (294 of 303) done in 1.83 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-sym-2 c_17_PtS.inp OK ( 0.86 sec) c_17_rutile.inp OK ( 0.96 sec) c_17_sCrFe.inp OK ( 1.22 sec) c_17_SeTl.inp OK ( 0.91 sec) c_17_Si2U3.inp OK ( 0.90 sec) c_17_SiU3.inp OK ( 0.90 sec) c_17_TCC.inp OK ( 0.89 sec) c_17_ThH2.inp OK ( 0.82 sec) c_17_V4Zn5.inp OK ( 0.99 sec) c_17_zircon.inp OK ( 1.04 sec) c_1_AsKSe2.inp OK ( 0.96 sec) c_1_FeS2.inp OK ( 0.93 sec) c_21_bainite.inp OK ( 0.96 sec) c_21_bquartz.inp OK ( 0.92 sec) c_21_CrSi2.inp OK ( 0.85 sec) c_21_Mg2Ni.inp OK ( 0.94 sec) c_22_Al5C3N.inp OK ( 1.01 sec) c_22_bgraphite.inp OK ( 0.92 sec) c_22_BN.inp OK ( 0.90 sec) c_22_moissanite4.inp OK ( 0.87 sec) c_22_moissanite6.inp OK ( 0.91 sec) c_22_wurzite.inp OK ( 0.87 sec) c_23_calcite.inp OK ( 0.94 sec) c_23_Fe2P.inp OK ( 1.03 sec) c_23_KAgCN2.inp OK ( 0.98 sec) c_24_aLa.inp OK ( 0.90 sec) c_24_AlB4Mg.inp OK ( 0.98 sec) c_24_AlCCr2.inp OK ( 0.90 sec) c_24_AlN3Ti4.inp OK ( 0.93 sec) c_24_AsTi.inp OK ( 0.91 sec) c_24_BNk.inp OK ( 0.89 sec) c_24_CaCu5.inp OK ( 0.90 sec) c_24_CaIn2.inp OK ( 0.85 sec) c_24_CMo.inp OK ( 0.93 sec) c_24_CoSn.inp OK ( 0.95 sec) c_24_Ctb.inp OK ( 0.96 sec) c_24_Cu2Te.inp OK ( 0.85 sec) c_24_CuS.inp OK ( 1.02 sec) c_24_graphite.inp OK ( 0.93 sec) c_24_hcpA3.inp OK ( 0.88 sec) c_24_idealo.inp OK ( 0.83 sec) c_24_InNi2.inp OK ( 0.96 sec) c_24_lavesC14.inp OK ( 0.97 sec) c_24_lavesC36.inp OK ( 0.96 sec) c_24_Li3N.inp OK ( 0.87 sec) c_24_LiBC.inp OK ( 0.87 sec) c_24_londsalite.inp OK ( 0.96 sec) c_24_MoS2.inp OK ( 0.87 sec) c_24_Na3As.inp OK ( 0.97 sec) c_24_Ni3Sn.inp OK ( 0.86 sec) c_24_NiAs.inp OK ( 0.83 sec) c_24_sHex.inp OK ( 0.81 sec) c_24_tridymite.inp OK ( 0.91 sec) c_24_W2B5.inp OK ( 0.93 sec) c_25_AgAuSe.inp OK ( 0.97 sec) c_25_AlPS4.inp OK ( 0.94 sec) c_25_BaS3.inp OK ( 1.07 sec) c_27_aIrV.inp OK ( 1.04 sec) c_27_aNp.inp OK ( 0.88 sec) c_27_aS.inp OK ( 1.05 sec) c_27_aU.inp OK ( 0.84 sec) c_27_bP.inp OK ( 0.88 sec) c_27_C3Cr7.inp OK ( 1.12 sec) c_27_CaCl2.inp OK ( 0.78 sec) c_27_CaTiO3.inp OK ( 0.81 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-sym-2 (295 of 303) done in 60.26 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/ATOM/regtest-libxc He_4.inp OK ( 0.88 sec) C_tpss_libxc.inp OK ( 2.34 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/ATOM/regtest-libxc (296 of 303) done in 3.22 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/FE/regtest-2 Solv_alch_chng.inp OK ( 12.31 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/FE/regtest-2 (297 of 303) done in 12.31 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/FE/regtest-3 Solv_alch_chng.inp OK ( 13.35 sec) Solv_alch_chng_res.inp OK ( 10.69 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/FE/regtest-3 (298 of 303) done in 24.04 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-properties/resp CH3OH_nonperiodic.inp OK ( 1.95 sec) CH3OH_periodic.inp OK ( 1.88 sec) graphite.inp OK ( 7.97 sec) CH3OH_periodic_repeat.inp OK ( 1.81 sec) graphite_REPEAT.inp OK ( 5.05 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-properties/resp (299 of 303) done in 18.67 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/Fist/regtest-gal19 test_gal.inp OK ( 10.59 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/Fist/regtest-gal19 (300 of 303) done in 10.59 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/Fist/regtest-gauss gsscs-gsscs.inp OK ( 0.85 sec) gss-gsscs.inp OK ( 0.95 sec) gss-gss.inp OK ( 0.82 sec) gss-pntcs.inp OK ( 0.83 sec) pntcs-gsscs.inp OK ( 0.80 sec) pntcs-pntcs.inp OK ( 0.69 sec) pnt-gsscs.inp OK ( 0.61 sec) pnt-gss.inp OK ( 0.57 sec) pnt-pntcs.inp OK ( 0.53 sec) pnt-pnt.inp OK ( 0.52 sec) gcd.gcd.inp OK ( 0.53 sec) gcd.pcd.inp OK ( 0.52 sec) gc_.gcd.inp OK ( 0.52 sec) gc_.gq_.inp OK ( 0.52 sec) gc_.pcd.inp OK ( 0.51 sec) g_d.g_d.inp OK ( 0.51 sec) g_d.p_d.inp OK ( 0.52 sec) pcd.gcd.inp OK ( 0.52 sec) pcd.pcd.inp OK ( 0.52 sec) pc_.gcd.inp OK ( 0.50 sec) pc_.gq_.inp OK ( 0.51 sec) pc_.pcd.inp OK ( 0.49 sec) pc_.pq_.inp OK ( 0.51 sec) p_d.g_d.inp OK ( 0.51 sec) p_d.p_d.inp OK ( 0.53 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/Fist/regtest-gauss (301 of 303) done in 14.90 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-sym-5 c_8_aquartz.inp OK ( 0.98 sec) c_8_Fe2P.inp OK ( 0.92 sec) c_8_gSe.inp OK ( 0.85 sec) c_8_Ni3S2.inp OK ( 0.89 sec) c_9_LiNbO3.inp OK ( 0.92 sec) c_9_moissanite.inp OK ( 0.92 sec) c_9_NiS.inp OK ( 0.92 sec) c_s24_CrCl3.inp OK ( 1.03 sec) G_C1.inp OK ( 0.89 sec) G_C2h.inp OK ( 0.89 sec) G_C2.inp OK ( 0.83 sec) G_C2v.inp OK ( 0.84 sec) G_C3h.inp OK ( 0.91 sec) G_C3.inp OK ( 0.85 sec) G_C3v.inp OK ( 0.90 sec) G_C4h.inp OK ( 0.90 sec) G_C4.inp OK ( 0.78 sec) G_C4v.inp OK ( 0.83 sec) G_C5h.inp OK ( 0.85 sec) G_C5.inp OK ( 0.80 sec) G_C5v.inp OK ( 0.82 sec) G_C6h.inp OK ( 0.86 sec) G_C6.inp OK ( 0.86 sec) G_C6v.inp OK ( 0.80 sec) G_C7h.inp OK ( 0.82 sec) G_C7.inp OK ( 0.90 sec) G_C7v.inp OK ( 0.85 sec) G_C8h.inp OK ( 0.82 sec) G_C8.inp OK ( 0.82 sec) G_C8v.inp OK ( 0.83 sec) G_Ci.inp OK ( 0.85 sec) G_Cinfv.inp OK ( 0.92 sec) G_Cs.inp OK ( 0.92 sec) G_D2d.inp OK ( 0.91 sec) G_D2h.inp OK ( 0.83 sec) G_D2.inp OK ( 0.89 sec) G_D3d.inp OK ( 0.95 sec) G_D3h.inp OK ( 0.85 sec) G_D3.inp OK ( 0.92 sec) G_D4d.inp OK ( 0.84 sec) G_D4h.inp OK ( 0.88 sec) G_D4.inp OK ( 0.65 sec) G_D5d.inp OK ( 0.64 sec) G_D5h.inp OK ( 0.54 sec) G_D5.inp OK ( 0.54 sec) G_D6d.inp OK ( 0.53 sec) G_D6h.inp OK ( 0.53 sec) G_D6.inp OK ( 0.53 sec) G_D7d.inp OK ( 0.53 sec) G_D7h.inp OK ( 0.53 sec) G_D7.inp OK ( 0.53 sec) G_D8d.inp OK ( 0.53 sec) G_D8h.inp OK ( 0.52 sec) G_D8.inp OK ( 0.52 sec) G_Dinfh.inp OK ( 0.53 sec) G_Ih.inp OK ( 0.54 sec) G_I.inp OK ( 0.57 sec) G_Kh.inp OK ( 0.51 sec) G_Oh.inp OK ( 0.51 sec) G_O.inp OK ( 0.53 sec) G_S4.inp OK ( 0.49 sec) G_S6.inp OK ( 0.49 sec) G_S8.inp OK ( 0.49 sec) G_Td.inp OK ( 0.49 sec) G_Th.inp OK ( 0.50 sec) G_T.inp OK ( 0.50 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/QS/regtest-sym-5 (302 of 303) done in 49.08 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/Fist/regtest-gal21 test_gal21.inp OK ( 21.54 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-12-22_20-05-17/Fist/regtest-gal21 (303 of 303) done in 21.54 sec ------------------------------- Errors --------------------------------- ------------------------------- Timings -------------------------------- Plot: name="timings", title="Timing Distribution", ylabel="time [s]" PlotPoint: name="100th_percentile", plot="timings", label="100th %ile", y=163.54, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=79.60, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=55.31, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=37.78, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=25.24, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=15.34, yerr=0.0 ------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3694 Total number of tests 3694 Summary: correct: 3694 / 3694; 38min Status: OK *************************** Testing ended ****************************** Reading tracefile coverage.info Summary coverage rate: lines......: 84.1% (372210 of 442421 lines) functions..: 74.5% (8602 of 11544 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=74.5, yerr=0 Uploading artifacts... done EndDate: 2021-12-22 20:46:33+00:00