StartDate: 2021-11-20 20:27:50+00:00 CpuId: 32x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm CommitSHA: 100c7f8c7142985b03c6060e36ea928dcccbd16e CommitTime: 2021-11-20 14:52:06 +0100 CommitAuthor: Matthias Krack CommitSubject: Adjust tolerance 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: 100c7f8c7142985b03c6060e36ea928dcccbd16e CommitTime: 2021-11-20 14:52:06 +0100 CommitAuthor: Matthias Krack CommitSubject: Adjust tolerance ========== 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:100c7f8 > "/workspace/cp2k/obj/git-ref.tmp" --------------------------- GIT ------------------------------------------ CommitSHA: 100c7f8c7142985b03c6060e36ea928dcccbd16e 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: 2021-11-20 14:52:06 +0100 CommitAuthor: Matthias Krack CommitAuthorEmail: matthias.krack@psi.ch CommitSubject: Adjust tolerance --------------------------- 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-1.16.2/include' -I'/opt/cp2k-toolchain/install/COSMA-2.5.1/include' -I'/opt/cp2k-toolchain/install/elpa-2021.05.001/cpu/include/elpa_openmp-2021.05.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2021.05.001/cpu/include/elpa_openmp-2021.05.001/elpa' -I'/opt/cp2k-toolchain/install/scotch-6.0.0/include' -I'/opt/cp2k-toolchain/install/superlu_dist-6.1.0/include' -I'/opt/cp2k-toolchain/install/pexsi-1.2.0/include' -I'/opt/cp2k-toolchain/install/quip-b4336484fb65b0e73211a8f920ae4361c7c353fd/include' -I'/opt/cp2k-toolchain/install/gsl-2.6/include' -I/opt/cp2k-toolchain/install/hdf5-1.12.0/include -I/opt/cp2k-toolchain/install/libvdwxc-0.4.0/include -I/opt/cp2k-toolchain/install/spglib-1.16.0/include -I'/opt/cp2k-toolchain/install/SpFFT-1.0.3/include' -I'/opt/cp2k-toolchain/install/SpLA-1.4.0/include' -I/opt/cp2k-toolchain/install/sirius-7.2.7/include -std=c11 -Wall -Wextra -Werror -Wno-vla-parameter $(DFLAGS) FCFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O1 -coverage -fkeep-static-functions $(PROFOPT) -fopenmp -I'/opt/cp2k-toolchain/install/mpich-3.3.2/include' -I'/opt/cp2k-toolchain/install/openblas-0.3.18/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-1.16.2/include' -I'/opt/cp2k-toolchain/install/COSMA-2.5.1/include' -I'/opt/cp2k-toolchain/install/elpa-2021.05.001/cpu/include/elpa_openmp-2021.05.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2021.05.001/cpu/include/elpa_openmp-2021.05.001/elpa' -I'/opt/cp2k-toolchain/install/scotch-6.0.0/include' -I'/opt/cp2k-toolchain/install/superlu_dist-6.1.0/include' -I'/opt/cp2k-toolchain/install/pexsi-1.2.0/include' -I'/opt/cp2k-toolchain/install/quip-b4336484fb65b0e73211a8f920ae4361c7c353fd/include' -I'/opt/cp2k-toolchain/install/gsl-2.6/include' -I/opt/cp2k-toolchain/install/hdf5-1.12.0/include -I/opt/cp2k-toolchain/install/libvdwxc-0.4.0/include -I/opt/cp2k-toolchain/install/spglib-1.16.0/include -I'/opt/cp2k-toolchain/install/SpFFT-1.0.3/include' -I'/opt/cp2k-toolchain/install/SpLA-1.4.0/include' -I/opt/cp2k-toolchain/install/sirius-7.2.7/include $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) CXXFLAGS = -O2 -fno-omit-frame-pointer -g -march=native -mtune=native # LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -L'/opt/cp2k-toolchain/install/mpich-3.3.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/mpich-3.3.2/lib' -L'/opt/cp2k-toolchain/install/openblas-0.3.18/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-1.16.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.16.2/lib' -L'/opt/cp2k-toolchain/install/scalapack-2.1.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/scalapack-2.1.0/lib' -L'/opt/cp2k-toolchain/install/COSMA-2.5.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/COSMA-2.5.1/lib' -L'/opt/cp2k-toolchain/install/elpa-2021.05.001/cpu/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/elpa-2021.05.001/cpu/lib' -L'/opt/cp2k-toolchain/install/scotch-6.0.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/scotch-6.0.0/lib' -L'/opt/cp2k-toolchain/install/superlu_dist-6.1.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/superlu_dist-6.1.0/lib' -L'/opt/cp2k-toolchain/install/pexsi-1.2.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/pexsi-1.2.0/lib' -L'/opt/cp2k-toolchain/install/quip-b4336484fb65b0e73211a8f920ae4361c7c353fd/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/quip-b4336484fb65b0e73211a8f920ae4361c7c353fd/lib' -L'/opt/cp2k-toolchain/install/gsl-2.6/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/gsl-2.6/lib' -L'/opt/cp2k-toolchain/install/plumed-2.6.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/plumed-2.6.2/lib' -L'/opt/cp2k-toolchain/install/hdf5-1.12.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/hdf5-1.12.0/lib' -L'/opt/cp2k-toolchain/install/libvdwxc-0.4.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libvdwxc-0.4.0/lib' -L'/opt/cp2k-toolchain/install/spglib-1.16.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.16.0/lib' -L'/opt/cp2k-toolchain/install/libvori-210412/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libvori-210412/lib' -L'/opt/cp2k-toolchain/install/SpFFT-1.0.3/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/SpFFT-1.0.3/lib' -L'/opt/cp2k-toolchain/install/SpLA-1.4.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/SpLA-1.4.0/lib' -L'/opt/cp2k-toolchain/install/sirius-7.2.7/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/sirius-7.2.7/lib' LIBS = -lsirius -lspla -lspfft -lsymspg -lvdwxc -lhdf5 -lhdf5_hl -lz -lplumed -ldl -lstdc++ -lz -ldl -lgsl -lgslcblas -lquip_core -latoms -lFoX_sax -lFoX_common -lFoX_utils -lFoX_fsys -lpexsi -lsuperlu_dist -lptscotchparmetis -lptscotch -lptscotcherr -lscotchmetis -lscotch -lscotcherr -lelpa_openmp -lcosma_prefixed_pxgemm -lcosma -lcosta -lscalapack -lxsmmf -lxsmm -ldl -lpthread -lsmm_dnn -lxcf03 -lxc -lint2 -lfftw3_mpi -lfftw3 -lfftw3_omp -lmpifort -lmpicxx -lmpi -lopenblas -lvori -lstdc++ -lstdc++ # FYPPFLAGS = -n --line-marker-format=gfortran5 -------------------------- Build-Tools ----------------------------------- =========== FC (pdbg) =========== mpif90 --version GNU Fortran (GCC) 11.2.0 Copyright (C) 2021 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== CC (pdbg) =========== /opt/cp2k-toolchain/install/gcc-11.2.0/bin/gcc --version gcc (GCC) 11.2.0 Copyright (C) 2021 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== AR (pdbg) =========== ar V GNU ar (GNU Binutils for Ubuntu) 2.34 Copyright (C) 2020 Free Software Foundation, Inc. This program is free software; you may redistribute it under the terms of the GNU General Public License version 3 or (at your option) any later version. This program has absolutely no warranty. ========== Make (pdbg) ========== make --version GNU Make 4.2.1 Built for x86_64-pc-linux-gnu Copyright (C) 1988-2016 Free Software Foundation, Inc. License GPLv3+: GNU GPL version 3 or later This is free software: you are free to change and redistribute it. There is NO WARRANTY, to the extent permitted by law. ========= Python (pdbg) ========= /usr/bin/env python3 --version Python 3.8.10 ----------------------- External Modules --------------------------------- DBCSR Version: 2.2.0-rc0 (2021-09-27) ---------------------------- Modules ------------------------------------- Module system not installed. *************************** Testing started **************************** ----------------------------- Settings --------------------------------- MPI ranks: 2 OpenMP threads: 1 GPU devices: 0 Workers: 16 Timeout [s]: 400 Work base dir: /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56 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 302 test directories and 16 worker... >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/UNIT libcp2k_unittest OK ( 1.38 sec) grid_unittest OK ( 0.70 sec) memory_utilities_unittest OK ( 0.03 sec) parallel_rng_types_unittest OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/UNIT (1 of 302) done in 2.32 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-double-hybrid-stress H2O_pbe_mp2_an.inp OK ( 6.65 sec) CH3_pbe_mp2_an.inp OK ( 13.06 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-double-hybrid-stress (2 of 302) done in 19.71 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-double-hybrid-stress-numer H2O_pbe_mp2_an.inp OK ( 6.68 sec) CH3_pbe_mp2_an.inp OK ( 14.22 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-double-hybrid-stress-numer (3 of 302) done in 20.90 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/TMC/regtest TMC_walltime.inp OK ( 2.90 sec) TMC_1pot_H2ONH4.inp OK ( 1.00 sec) TMC_prot_reorder.inp OK ( 3.29 sec) TMC_atom_swap_test.inp OK ( 1.44 sec) TMC_PT.inp OK ( 1.17 sec) TMC_NPT.inp OK ( 1.60 sec) TMC_NPT_2pot.inp OK ( 3.20 sec) TMC_NPT_2pot_2.inp OK ( 3.12 sec) TMC_NPT_2pot_PT.inp OK ( 2.22 sec) TMC_sub_box.inp OK ( 3.06 sec) TMC_test_restart_0.inp OK ( 0.92 sec) TMC_test_restart_1.inp OK ( 0.94 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/TMC/regtest (4 of 302) done in 24.87 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/TMC/regtest_ana_post_proc TMC_ana_create_traj_without_ana.inp OK ( 1.68 sec) TMC_ana_density.inp OK ( 0.93 sec) TMC_ana_G_R.inp OK ( 0.98 sec) TMC_ana_dip_cl.inp OK ( 0.93 sec) TMC_ana_deviation.inp OK ( 0.93 sec) TMC_ana_all.inp OK ( 1.73 sec) TMC_ana_extend_trajectory.inp OK ( 1.51 sec) TMC_ana_restart.inp OK ( 1.15 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/TMC/regtest_ana_post_proc (5 of 302) done in 9.84 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-mp2-admm-grad-numer CH_grad_admm_default.inp OK ( 20.76 sec) H2O_grad_admm_default.inp OK ( 22.22 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-mp2-admm-grad-numer (6 of 302) done in 42.98 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-double-hybrid-grad-numer H2O_pbe_mp2.inp OK ( 21.74 sec) CH_pbe_mp2.inp OK ( 23.01 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-double-hybrid-grad-numer (7 of 302) done in 44.76 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/LIBTEST/libbqb test_01.inp OK ( 51.92 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/LIBTEST/libbqb (8 of 302) done in 51.92 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-double-hybrid-grad H2O_pbe_mp2.inp OK ( 20.49 sec) CH_pbe_mp2.inp OK ( 43.84 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-double-hybrid-grad (9 of 302) done in 64.33 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-ri-mp2-opt opt_basis_O_ext_init.inp OK ( 20.60 sec) opt_basis_O_auto_gen.inp OK ( 25.64 sec) opt_basis_O_num_func.inp OK ( 19.85 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-ri-mp2-opt (10 of 302) done in 66.09 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/LIBTEST/libvori test_01.inp OK ( 27.72 sec) test_02.inp OK ( 40.40 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/LIBTEST/libvori (11 of 302) done in 68.13 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp OK ( 12.48 sec) H2O-rsLDAlrMP2.inp OK ( 12.95 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-rs-dhft (12 of 302) done in 25.43 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-mp2-admm-stress-numer H2O_grad_admm_numerical.inp OK ( 41.71 sec) CH_grad_admm_numerical.inp OK ( 27.93 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-mp2-admm-stress-numer (13 of 302) done in 69.64 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-corr_dipm run-corr_dipm-RKS.inp OK ( 12.32 sec) run-corr_dipm-UKS.inp OK ( 34.46 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-corr_dipm (14 of 302) done in 46.78 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp OK ( 20.50 sec) H2O-sos-mp2-lr.inp OK ( 17.92 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-sos-mp2-lr (15 of 302) done in 38.43 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-mp2-lr-stress H2O_mp2_lr.inp OK ( 20.90 sec) CH_mp2_lr.inp OK ( 45.44 sec) H2O_mp2_lr_Coulomb_metric.inp OK ( 20.71 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-mp2-lr-stress (16 of 302) done in 87.05 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-mp2-admm-stress H2O_stress_admm_none.inp OK ( 21.18 sec) CH_stress_admm_none.inp OK ( 26.42 sec) H2O_stress_admm.inp OK ( 24.90 sec) CH_stress_admm.inp OK ( 26.82 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-mp2-admm-stress (17 of 302) done in 99.32 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-mp2-block H2O_block_mp2.inp OK ( 25.38 sec) CH3_block_mp2.inp OK ( 10.40 sec) H2O_block_lr.inp OK ( 12.52 sec) H2O_block_rpa.inp OK ( 17.32 sec) H2O_block_mp2_grad.inp OK ( 35.33 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-mp2-block (18 of 302) done in 100.95 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-mp2-lr-grad H2O_mp2_lr.inp OK ( 26.02 sec) H2O_mp2_lr_mme.inp OK ( 22.86 sec) CH_mp2_lr.inp OK ( 30.95 sec) H2O_mp2_lr_Coulomb_metric.inp OK ( 27.73 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-mp2-lr-grad (19 of 302) done in 107.57 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-cdft-hirshfeld-2 HeH-noconstraint.inp OK ( 4.90 sec) HeH-cdft-state-1.inp OK ( 3.12 sec) HeH-cdft-state-2.inp OK ( 5.71 sec) HeH-mixed-cdft-1.inp OK ( 2.36 sec) HeH-mixed-cdft-2.inp OK ( 2.51 sec) HeH-mixed-cdft-3.inp OK ( 2.45 sec) HeH-mixed-cdft-8.inp OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-cdft-hirshfeld-2 (20 of 302) done in 23.06 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp OK ( 22.94 sec) Cubic_RPA_RSE_H2.inp OK ( 6.77 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-ri-rpa-rse (21 of 302) done in 29.72 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp OK ( 4.80 sec) He+-noconstraint.inp OK ( 2.17 sec) H-noconstraint.inp OK ( 2.04 sec) HeH-cdft-1.inp OK ( 1.82 sec) HeH-cdft-2.inp OK ( 1.65 sec) HeH-cdft-3.inp OK ( 2.18 sec) HeH-cdft-4.inp OK ( 1.98 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-cdft-hirshfeld (22 of 302) done in 16.64 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-mp2-admm-grad H2O_grad_admm_none.inp OK ( 23.83 sec) CH_grad_admm_none.inp OK ( 37.47 sec) H2O_grad_admm.inp OK ( 24.54 sec) CH_grad_admm.inp OK ( 32.81 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-mp2-admm-grad (23 of 302) done in 118.65 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp OK ( 16.37 sec) H2O-ri-rpa-lr-mme.inp OK ( 7.81 sec) H2O-rpa-axk-lr.inp OK ( 18.91 sec) H2O-rpa-cubic-lr.inp OK ( 17.36 sec) H2O-rpa-cubic-lr-mme.inp OK ( 9.10 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-rpa-lr (24 of 302) done in 69.55 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-grid simple_non-ortho_grid_auto.inp OK ( 2.23 sec) simple_non-ortho_grid_validate.inp OK ( 3.04 sec) simple_non-ortho_grid_ref.inp OK ( 2.17 sec) simple_non-ortho_grid_dgemm.inp OK ( 2.43 sec) simple_ortho_grid_auto.inp OK ( 2.42 sec) simple_ortho_grid_validate.inp OK ( 2.77 sec) simple_ortho_grid_ref.inp OK ( 2.36 sec) simple_ortho_grid_dgemm.inp OK ( 2.66 sec) H2O-1_non-ortho_grid_auto.inp OK ( 22.81 sec) H2O-1_non-ortho_grid_dgemm.inp OK ( 26.00 sec) H2O-1_ortho_grid_auto.inp OK ( 12.31 sec) H2O-1_ortho_grid_dgemm.inp OK ( 20.34 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-grid (25 of 302) done in 101.54 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp OK ( 23.47 sec) RPA_AXK_H2O_svd.inp OK ( 25.27 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-ri-rpa-axk (26 of 302) done in 48.74 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp OK ( 16.41 sec) H2O-mp2-gpw-lr.inp OK ( 9.06 sec) H2O-ri-mp2-lr.inp OK ( 12.47 sec) H2O-ri-mp2-lr-mme.inp OK ( 29.94 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-mp2-lr (27 of 302) done in 67.88 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-negf li_chain.inp OK ( 80.94 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-negf (28 of 302) done in 80.94 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-negf-fft li_chain_kp.inp OK ( 96.05 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-negf-fft (29 of 302) done in 96.05 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-stda-force-4 h2o_v01.inp OK ( 46.38 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-stda-force-4 (30 of 302) done in 46.38 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/SIRIUS/regtest-1 Au.inp OK ( 26.65 sec) Fe.inp OK ( 18.41 sec) Fe_dos.inp OK ( 18.45 sec) He-full-potential.inp OK ( 33.72 sec) SrVO.inp OK ( 31.99 sec) LiF.inp OK ( 6.92 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/SIRIUS/regtest-1 (31 of 302) done in 136.12 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-debug-2 h2o_lri.inp OK ( 31.50 sec) h2o_pade_fd.inp OK ( 35.37 sec) h2o_hfx.inp OK ( 32.28 sec) h2o_hfx_admm.inp OK ( 21.97 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-debug-2 (32 of 302) done in 121.13 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-stda-force-2 h2o_f09.inp OK ( 14.45 sec) h2o_f10.inp OK ( 17.50 sec) h2o_f10b.inp OK ( 15.11 sec) h2o_f10c.inp OK ( 21.18 sec) h2o_f11.inp OK ( 38.92 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-stda-force-2 (33 of 302) done in 107.15 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-gw2x H2O-B3LYP-pseudo_cano.inp OK ( 16.05 sec) H2O-B3LYP-GW2Xs.inp OK ( 15.88 sec) HCN-PBE0-SCS_GW2X.inp OK ( 14.31 sec) O2-HF-uks.inp OK ( 8.37 sec) CH3F-PBEh-admm-pseudo.inp OK ( 57.65 sec) Ne-pbc-shortrange.inp OK ( 8.96 sec) Ne-pbc-truncated.inp OK ( 9.46 sec) SiH4-HF-xps_only.inp OK ( 27.75 sec) SiH4-BHandHLYP-xps_only.inp OK ( 32.29 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-gw2x (34 of 302) done in 190.73 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-debug-3 h2o_pbe0.inp OK ( 17.46 sec) h2o_pbe0_admm.inp OK ( 13.96 sec) h2o_HSE06.inp OK ( 19.95 sec) h2o_HSE06_admm.inp OK ( 25.78 sec) h2o_pbe0TC.inp OK ( 25.09 sec) h2o_pbe0TC_admm.inp OK ( 40.27 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-debug-3 (35 of 302) done in 142.52 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-debug-1 h2o_dipole.inp OK ( 26.45 sec) h2o_polar.inp OK ( 24.97 sec) h2o_pdip.inp OK ( 18.84 sec) h2o_periodic.inp OK ( 25.03 sec) h2o_gga.inp OK ( 43.67 sec) h2o_gapw.inp OK ( 25.97 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-debug-1 (36 of 302) done in 164.93 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-stda-force h2o_f01.inp OK ( 14.96 sec) h2o_f02.inp OK ( 14.63 sec) h2o_f03.inp OK ( 13.53 sec) h2o_f04.inp OK ( 12.69 sec) h2o_f05.inp OK ( 16.14 sec) h2o_f06.inp OK ( 15.30 sec) h2o_f07.inp OK ( 23.07 sec) h2o_f08a.inp OK ( 19.82 sec) h2o_f08b.inp OK ( 25.70 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-stda-force (37 of 302) done in 155.84 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-debug-4 h2o_dip01.inp OK ( 12.84 sec) h2o_dip02.inp OK ( 10.46 sec) h2o_dip03.inp OK ( 7.78 sec) h2o_dip04.inp OK ( 9.12 sec) h2o_dip05.inp OK ( 13.63 sec) h2o_dip06a.inp OK ( 14.15 sec) h2o_dip06.inp OK ( 18.03 sec) h2o_dip07.inp OK ( 11.00 sec) h2o_dip08.inp OK ( 9.50 sec) h2o_dip09.inp OK ( 14.84 sec) h2o_dip10.inp OK ( 12.02 sec) h2o_dip11.inp OK ( 23.50 sec) h2o_dip11b.inp OK ( 18.46 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-debug-4 (38 of 302) done in 175.34 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-stda-force-3 h2o_f18.inp OK ( 26.06 sec) h2o_f19.inp OK ( 25.77 sec) h2o_f20.inp OK ( 24.58 sec) h2o_f21.inp OK ( 13.37 sec) h2o_f22.inp OK ( 23.54 sec) h2o_f23.inp OK ( 17.85 sec) h2o_f24.inp OK ( 26.63 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-stda-force-3 (39 of 302) done in 157.80 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp OK ( 20.73 sec) CH3-BP-MO_NO_DIAG.inp OK ( 21.74 sec) CH3-BP-CAUCHY.inp OK ( 20.50 sec) CH4-BP-CAUCHY_SUBSPACE.inp OK ( 13.11 sec) H2+-BLOCKED-PURIFY-FULL.inp OK ( 21.95 sec) H2O-ADMMP-OPTX.inp OK ( 8.33 sec) O2-triplet-ADMMS.inp OK ( 56.08 sec) MD-1.inp OK ( 51.32 sec) H2-geo-ALL.inp OK ( 28.56 sec) MD-2-ALL.inp OK ( 37.65 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-admm-gapw (40 of 302) done in 279.98 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-xastdp He-LDA-extRI_XAS.inp OK ( 5.60 sec) Ne-LDA-e_range.inp OK ( 4.21 sec) H2O-B3LYP-full.inp OK ( 17.22 sec) H2O-B3LYP-full-restart.inp OK ( 3.35 sec) CO-PBE0.inp OK ( 11.33 sec) C2H2-PBE-ri_region.inp OK ( 20.36 sec) H2O-32-ot_solver.inp OK ( 42.10 sec) Ne-pbc-truncated.inp OK ( 9.08 sec) Ne-pbc-truncated-tc_metric.inp OK ( 10.23 sec) Ne-pbc-shortrange.inp OK ( 7.96 sec) Ne-pbc-shortrange-sr_metric.inp OK ( 10.38 sec) Ne-pbc-shortrange-ovlp_metric.inp OK ( 10.16 sec) SiH4-PBE0-admm-pseudo.inp OK ( 42.10 sec) CH3-PBE-uks.inp OK ( 38.88 sec) Ar-HF-2p-SOC-rcs.inp OK ( 6.98 sec) Ar-HF-2p-SOC-os.inp OK ( 8.83 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-xastdp (41 of 302) done in 248.77 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/xTB/regtest-4 H2O-32-xtb-ls-1.inp OK ( 4.53 sec) H2O-32-xtb-ls-2.inp OK ( 2.08 sec) H2O-32-xtb-ls-3.inp OK ( 2.24 sec) H2O-32-xtb-ls-4.inp OK ( 2.84 sec) H2O-32-xtb-ls-5.inp OK ( 2.64 sec) H2O-32-xtb-ls-6.inp OK ( 2.75 sec) H2O-32-xtb-ls-7.inp OK ( 2.77 sec) H2O-32-xtb-ls-8.inp OK ( 2.71 sec) H2O-xtb-tc2-1.inp OK ( 2.76 sec) H2O-xtb-tc2-2.inp OK ( 2.62 sec) H2O-32-xtb-trs4.inp OK ( 1.92 sec) H2O-32-xtb-trs4-dyn.inp OK ( 1.83 sec) h2o_vib.inp OK ( 5.28 sec) tmol.inp OK ( 1.92 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/xTB/regtest-4 (42 of 302) done in 38.87 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-pod helium-pbe-3A.inp OK ( 28.40 sec) helium-pbe-4A.inp OK ( 34.45 sec) helium-pbe-5A.inp OK ( 26.31 sec) ethylene-pbe-4A.inp OK ( 33.63 sec) furane-pbe-4A.inp OK ( 90.21 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-pod (43 of 302) done in 213.00 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-elpa-2 H2O-elpa-redistribute.inp OK ( 1.74 sec) H2O-elpa-redistribute-forced.inp OK ( 1.80 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-elpa-2 (44 of 302) done in 3.54 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/xTB/regtest-stda water_xTB.inp OK ( 21.32 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/xTB/regtest-stda (45 of 302) done in 21.32 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-hfx-ri-2 CH-hfx-ri-rho.inp OK ( 44.36 sec) CH-hfx-ri-mo.inp OK ( 24.15 sec) Ne-hfx-pbc-metric-rho.inp OK ( 37.10 sec) Ne-hfx-pbc-metric-mo.inp OK ( 115.30 sec) CH3-b3lyp-ADMM.inp OK ( 66.70 sec) H2O-pbe0-stress-truncated.inp OK ( 41.06 sec) H2O-hfx-stress-identity.inp OK ( 19.14 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-hfx-ri-2 (46 of 302) done in 347.83 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/xTB/regtest-debug ch2o_t01.inp OK ( 1.60 sec) ch2o_t02.inp OK ( 1.76 sec) ch2o_t03.inp OK ( 4.23 sec) ch2o_t04.inp OK ( 12.96 sec) ch2o_t05.inp OK ( 1.78 sec) ch2o_t06.inp OK ( 4.31 sec) ch2o_t07.inp OK ( 3.13 sec) ch2o_t08.inp OK ( 16.44 sec) ch3br_nonbond_2.inp OK ( 3.57 sec) ch3br_nonbond.inp OK ( 1.15 sec) ch3br_atprop_nonbond.inp OK ( 14.92 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/xTB/regtest-debug (47 of 302) done in 65.86 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/xTB/regtest-2 H2O-field-gopt.inp OK ( 4.92 sec) H2O-field-gopt-lsd.inp OK ( 7.49 sec) H2O-field.inp OK ( 29.51 sec) H2O-field-lsd.inp OK ( 2.48 sec) HF-field.inp OK ( 4.75 sec) HF-field-gopt.inp OK ( 2.87 sec) HF-field-debug.inp OK ( 22.57 sec) HF-dfilter-debug.inp OK ( 12.97 sec) HF-dfield-gopt.inp OK ( 5.44 sec) HF-dfield.inp OK ( 2.59 sec) HF-dfield-debug.inp OK ( 11.87 sec) HF-loc-field.inp OK ( 1.09 sec) HF-loc-field-gopt.inp OK ( 3.66 sec) HF-loc-field-debug.inp OK ( 4.31 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/xTB/regtest-2 (48 of 302) done in 116.52 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-cdft-5 He2H-noconstraint.inp OK ( 2.93 sec) He2H-cdft-state-1a.inp OK ( 5.07 sec) He2H-cdft-state-1b.inp OK ( 8.73 sec) He2H-cdft-state-2a.inp OK ( 8.09 sec) He2H-cdft-state-2b.inp OK ( 4.50 sec) He2H-mixed-cdft-1.inp OK ( 3.97 sec) He2H-mixed-cdft-2.inp OK ( 4.01 sec) He2H-mixed-cdft-3.inp OK ( 3.22 sec) He2H-mixed-cdft-4.inp OK ( 13.29 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-cdft-5 (49 of 302) done in 53.81 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/xTB/regtest-3 NdF3.inp OK ( 1.11 sec) h2o_rtp.inp OK ( 13.77 sec) h2o_emd.inp OK ( 9.66 sec) si8_wan.inp OK ( 5.97 sec) si_kp.inp OK ( 9.34 sec) tmol.inp OK ( 2.34 sec) ch2o.inp OK ( 1.29 sec) ch2o_print.inp OK ( 1.43 sec) ch2o_cube.inp OK ( 3.18 sec) ch2o_dens.inp OK ( 3.46 sec) ch2o_loc.inp OK ( 3.35 sec) ch2o_mos.inp OK ( 2.02 sec) si_print.inp OK ( 9.32 sec) si_band.inp OK ( 8.14 sec) H2O-geo-pdos.inp OK ( 1.48 sec) graphite-stm.inp OK ( 25.10 sec) si_dos.inp OK ( 7.65 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/xTB/regtest-3 (50 of 302) done in 108.61 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-tddfpt-4 <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-tddfpt-4 (51 of 302) done in 0.00 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/xTB/regtest-stda-force h2o_f12.inp OK ( 18.20 sec) h2o_f13.inp OK ( 18.38 sec) h2o_f14.inp OK ( 19.84 sec) h2o_f18.inp OK ( 24.04 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/xTB/regtest-stda-force (52 of 302) done in 80.45 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-stda CH2O_none.inp OK ( 23.19 sec) CH2O_s1.inp OK ( 23.87 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-stda (53 of 302) done in 47.07 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/xTB/regtest-1 ch2o.inp OK ( 3.25 sec) ch2o_geo.inp OK ( 1.52 sec) ch2o_lsd.inp OK ( 5.07 sec) ch2o_smear.inp OK ( 4.79 sec) tmol.inp OK ( 1.87 sec) h2.inp OK ( 1.60 sec) h2_kab.inp OK ( 1.74 sec) h2o-md.inp OK ( 26.32 sec) h2o_str.inp OK ( 10.00 sec) h2o-atprop.inp OK ( 30.49 sec) h2o-atprop0.inp OK ( 5.44 sec) si_geo.inp OK ( 8.95 sec) si_kp.inp OK ( 72.04 sec) h2o_dimer.inp OK ( 3.33 sec) ghost.inp OK ( 1.19 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/xTB/regtest-1 (54 of 302) done in 177.60 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-almo-strong atomic-water.inp OK ( 29.90 sec) bn.inp OK ( 43.28 sec) BNH2-sheet.inp OK ( 47.30 sec) FH-chain.strong.inp OK ( 8.87 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-almo-strong (55 of 302) done in 129.36 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-cdft-diag He2-energy-diag.inp OK ( 5.33 sec) He2-cdft-diag-1.inp OK ( 6.29 sec) He2-cdft-diag-2.inp OK ( 6.22 sec) He2-mixed-cdft-diag-1.inp OK ( 3.67 sec) He2-mixed-cdft-diag-2.inp OK ( 3.37 sec) He2-mixed-cdft-diag-3.inp OK ( 3.42 sec) He2-mixed-cdft-diag-5.inp OK ( 3.47 sec) He2-mixed-cdft-diag-6.inp OK ( 3.63 sec) He2-mixed-cdft-diag-7.inp OK ( 3.50 sec) He2-cdft-alphabeta-diag-1.inp OK ( 5.31 sec) He2-cdft-alphabeta-diag-2.inp OK ( 5.52 sec) He2-mixed-cdft-alphabeta-diag-1.inp OK ( 3.61 sec) He2-cdft-alphabeta-diag-md-1.inp OK ( 33.11 sec) He2-cdft-alphabeta-diag-md-2.inp OK ( 29.80 sec) He2-cdft-alphabeta-diag-md-3.inp OK ( 39.32 sec) He2-cdft-alphabeta-diag-md-4.inp OK ( 37.10 sec) He2-cdft-alphabeta-diag-3.inp OK ( 18.31 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-cdft-diag (56 of 302) done in 210.96 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-tddfpt-3 ch2o_t1.inp OK ( 16.48 sec) ch2o_t2.inp OK ( 17.12 sec) ch2o_t3.inp OK ( 21.59 sec) ch2o_t4.inp OK ( 15.55 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-tddfpt-3 (57 of 302) done in 70.73 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-tddfpt-force h2o_f01.inp OK ( 24.92 sec) h2o_f02.inp OK ( 23.55 sec) h2o_f03.inp OK ( 22.79 sec) h2o_f04.inp OK ( 17.82 sec) h2o_f05.inp OK ( 22.72 sec) h2o_f06.inp OK ( 28.26 sec) h2o_f07.inp OK ( 27.64 sec) h2o_f08.inp OK ( 18.48 sec) h2o_f09.inp OK ( 24.52 sec) h2o_f10.inp OK ( 26.61 sec) h2o_f10b.inp OK ( 31.87 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-tddfpt-force (58 of 302) done in 269.18 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-tddfpt-force-2 h2o_f11.inp OK ( 31.39 sec) h2o_f12.inp OK ( 24.02 sec) h2o_f13.inp OK ( 34.89 sec) h2o_f14.inp OK ( 47.71 sec) h2o_f15.inp OK ( 14.92 sec) h2o_f16.inp OK ( 16.57 sec) h2o_f17.inp OK ( 15.82 sec) h2o_f18.inp OK ( 25.98 sec) h2o_f19.inp OK ( 36.73 sec) h2o_f20.inp OK ( 20.09 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-tddfpt-force-2 (59 of 302) done in 268.13 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-mp2-stress H2O_stress_an.inp OK ( 10.17 sec) H2O_stress_numdiag_mme.inp OK ( 13.29 sec) H2_stress_num.inp OK ( 12.14 sec) H2_stress_num_mme.inp OK ( 13.34 sec) CH3_stress_an.inp OK ( 27.20 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-mp2-stress (60 of 302) done in 76.14 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp OK ( 18.57 sec) ch2o_pbe_rks_t_tddfpt.inp OK ( 16.90 sec) ch2o_pbe0_rks_s_tddfpt.inp OK ( 21.18 sec) ch2o_pbe0_rks_t_tddfpt.inp OK ( 15.45 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp OK ( 24.38 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp OK ( 20.00 sec) no_pbe_uks_d_tddfpt.inp OK ( 19.40 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-tddfpt-2 (61 of 302) done in 135.88 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-tddfpt-force-3 h2o_f21.inp OK ( 22.78 sec) h2o_f22.inp OK ( 20.51 sec) h2o_f23.inp OK ( 39.69 sec) h2o_f24.inp OK ( 38.55 sec) h2o_f26.inp OK ( 34.29 sec) h2o_f27.inp OK ( 39.01 sec) h2o_f28.inp OK ( 29.41 sec) h2o_f29.inp OK ( 15.83 sec) h2o_f30.inp OK ( 30.42 sec) h2o_f31.inp OK ( 33.19 sec) h2o_f32.inp OK ( 23.42 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-tddfpt-force-3 (62 of 302) done in 327.10 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-debug-5 h2o_dip12.inp OK ( 9.49 sec) h2o_dip13.inp OK ( 12.35 sec) h2o_dip13b.inp OK ( 15.58 sec) h2o_dip13c.inp OK ( 14.98 sec) h2o_dip14.inp OK ( 20.59 sec) h2o_dip15.inp OK ( 17.26 sec) h2o_dip15b.inp OK ( 15.25 sec) h2o_dip16.inp OK ( 9.26 sec) h2o_dip16b.inp OK ( 18.56 sec) h2o_dip17.inp OK ( 14.74 sec) h2o_dip18.inp OK ( 10.07 sec) h2o_dip19.inp OK ( 21.14 sec) h2o_dip20.inp OK ( 10.53 sec) h2o_dip21.inp OK ( 9.33 sec) h2o_dip22.inp OK ( 14.48 sec) h2o_dip23.inp OK ( 11.46 sec) h2o_dip24.inp OK ( 14.27 sec) h2o_dip25.inp OK ( 10.32 sec) h2o_dip26.inp OK ( 32.48 sec) h2o_dip27.inp OK ( 23.69 sec) h2o_dip28.inp OK ( 31.68 sec) h2o_dip32.inp OK ( 19.60 sec) h2o_dip35.inp OK ( 12.82 sec) h2o_dip36.inp OK ( 19.72 sec) h2o_dip37.inp OK ( 16.01 sec) h2o_dip38.inp OK ( 39.70 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-debug-5 (63 of 302) done in 445.37 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-ri-rpa RI_RPA_H2O.inp OK ( 17.41 sec) RI_RPA_H2O_overlap_metric.inp OK ( 15.15 sec) RI_RPA_CH3.inp OK ( 20.99 sec) RI_RPA_H2O_SYRK.inp OK ( 17.09 sec) RI_RPA_minimax_H_atom.inp OK ( 8.28 sec) RI_RPA_H2O_minimax.inp OK ( 16.97 sec) RI_RPA_H2O_PBE0.inp OK ( 18.52 sec) RI_RPA_H2O_PBE0_ADMM1.inp OK ( 23.09 sec) RI_RPA_H2O_Obara_Saika.inp OK ( 9.22 sec) RI_RPA_H2O_svd.inp OK ( 16.83 sec) RI_RPA_H2O_overlap_metric_svd.inp OK ( 15.35 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-ri-rpa (64 of 302) done in 178.92 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-embed H2O_H2_pbe.inp OK ( 47.32 sec) H2O_H2_pbe_mp2.inp OK ( 60.20 sec) H2O_H2_pbe_rpa_restart.inp OK ( 16.53 sec) H4_H8_pbe_pbe0_const_pot.inp OK ( 104.40 sec) H_H_pbe_pbe0_triplet.inp OK ( 20.90 sec) H_H_pbe_pbe0_triplet_restart.inp OK ( 21.09 sec) H_H_pbe_pbe0_singlet_roks.inp OK ( 39.44 sec) H2O_H2_pbe_grid.inp OK ( 49.50 sec) H_H_pbe_pbe0_triplet_grid.inp OK ( 15.94 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp OK ( 16.71 sec) H_H_given_embed.inp OK ( 7.28 sec) H2O_H2_pbe_baerends_uks.inp OK ( 73.97 sec) H2O_H2_pbe_FAB.inp OK ( 50.73 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-embed (65 of 302) done in 524.00 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-kg H2_MD.inp OK ( 32.16 sec) H2_MD-2.inp OK ( 25.13 sec) H2_MD-3.inp OK ( 16.64 sec) H2-libxc.inp OK ( 2.45 sec) H2-libxc-ot.inp OK ( 6.27 sec) H2-libxc-diag.inp OK ( 3.81 sec) geo-phase-1.inp OK ( 36.58 sec) geo-phase-2.inp OK ( 1.20 sec) H2_KG-1.inp OK ( 2.69 sec) H2_KG-2.inp OK ( 8.47 sec) H2_H2O-xcLC.inp OK ( 3.94 sec) H2_H2O-xcLLP.inp OK ( 4.01 sec) H2_H2O-xcPW86.inp OK ( 4.02 sec) H2_H2O-xcPW91.inp OK ( 3.65 sec) H2_H2O-xcT92.inp OK ( 3.96 sec) H2_H2O_ks.inp OK ( 9.80 sec) H2_H2O_lsks.inp OK ( 7.76 sec) H2-none.inp OK ( 5.29 sec) H2_H2O-vdW.inp OK ( 4.08 sec) H2_H2O-lri.inp OK ( 14.60 sec) H2_H2O-kglri.inp OK ( 15.77 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-kg (66 of 302) done in 212.27 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-ec H2_H2O-xcLLP_ec.inp OK ( 4.57 sec) H2_H2O_ec.inp OK ( 10.39 sec) H2_H2O_ecprim.inp OK ( 7.11 sec) 2H2O_ecmao.inp OK ( 24.56 sec) 2H2O_ecmao2.inp OK ( 13.15 sec) HF_ec_dipole.inp OK ( 13.72 sec) HF_ec_field.inp OK ( 14.01 sec) H2O_ec_trs4.inp OK ( 5.18 sec) N2_ec_tc2.inp OK ( 6.87 sec) H2O_ec_sign.inp OK ( 5.43 sec) H2O_ec_otdiag_gs.inp OK ( 4.72 sec) H2O_ec_otdiag_atomic.inp OK ( 4.72 sec) N2_ec.inp OK ( 7.90 sec) H2O_ec.inp OK ( 6.74 sec) H2_H2O_KSKGeH_AO_grad.inp OK ( 18.61 sec) H2_H2O_KSKGeH_MO_grad.inp OK ( 17.83 sec) H2_H2O_LSKGaH_AO_grad.inp OK ( 3.31 sec) H2_H2O_LSKGaH_MO_grad.inp OK ( 3.07 sec) H2_H2O_KSKGeH_AO_an.inp OK ( 10.43 sec) H2_H2O_KSKGeH_MO_an.inp OK ( 39.07 sec) H2_H2O_LSKGaH_AO_an.inp OK ( 5.84 sec) H2_H2O_LSKGaH_MO_an.inp OK ( 4.42 sec) H2O_KSH_MO_an.inp OK ( 1.97 sec) H2O_KSH_AO_numdiag.inp OK ( 7.48 sec) N2_ec-hfx.inp OK ( 13.50 sec) N2_ec-hfx-admm.inp OK ( 14.78 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-ec (67 of 302) done in 269.39 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/xTB/regtest-5 AdeThyvdW.inp OK ( 86.93 sec) ice.inp OK ( 24.61 sec) ice2.inp OK ( 65.79 sec) Ru_geo.inp OK ( 54.62 sec) ef_stress1.inp OK ( 81.79 sec) ef_stress2.inp OK ( 8.87 sec) ef_stress3.inp OK ( 96.33 sec) ef_stress4.inp OK ( 10.89 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/xTB/regtest-5 (68 of 302) done in 429.83 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-ec-force N2_t01.inp OK ( 13.72 sec) N2_t02.inp OK ( 23.18 sec) N2_t03.inp OK ( 23.10 sec) N2_t04.inp OK ( 11.68 sec) N2_t05.inp OK ( 22.36 sec) N2_t06.inp OK ( 29.92 sec) N2_t07.inp OK ( 11.49 sec) N2_t08.inp OK ( 9.69 sec) N2_t08b.inp OK ( 9.87 sec) N2_t09.inp OK ( 11.76 sec) N2_t10.inp OK ( 17.31 sec) N2_t11.inp OK ( 24.68 sec) N2_t12.inp OK ( 26.92 sec) N2_t13.inp OK ( 22.94 sec) N2_t14.inp OK ( 23.67 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-ec-force (69 of 302) done in 282.30 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/Pimd/regtest-1 h2o_pint_fist_nose.inp OK ( 1.19 sec) h2o_pint_fist_nose_restart.inp OK ( 1.43 sec) h2o_pint_qs_nve.inp OK ( 20.21 sec) h2o_pint_qs_nose.inp OK ( 19.85 sec) h2o_pint_qs_nose_restart.inp OK ( 19.83 sec) h2o_pint_exact_harm.inp OK ( 1.06 sec) h2o_pint_rpmd.inp OK ( 1.17 sec) h2o_pint_constraints_nose.inp OK ( 1.18 sec) h2o_pint_constraints_exact.inp OK ( 1.09 sec) h2o_pint_beadwise_constraints_exact.inp OK ( 1.11 sec) he32_only.inp OK ( 60.04 sec) he32_only_restart.inp OK ( 80.94 sec) water-in-helium.inp OK ( 57.85 sec) water-in-helium-restart.inp OK ( 83.41 sec) water-in-helium-lastforce.inp OK ( 56.01 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/Pimd/regtest-1 (70 of 302) done in 406.35 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-p-efield H2O-field-gopt.inp OK ( 6.73 sec) H2O-field-gopt-lsd.inp OK ( 10.60 sec) H2O-field.inp OK ( 2.16 sec) H2O-field-lsd.inp OK ( 3.30 sec) HF-field.inp OK ( 11.40 sec) HF-field-gopt.inp OK ( 34.27 sec) HF-field-debug.inp OK ( 62.49 sec) HF-dfilter-debug.inp OK ( 38.62 sec) HF-dfield-gopt.inp OK ( 25.73 sec) HF-dfield.inp OK ( 12.24 sec) HF-dfield-debug.inp OK ( 62.65 sec) HF-loc-field.inp OK ( 13.84 sec) HF-loc-field-gopt.inp OK ( 38.90 sec) HF-loc-field-debug.inp OK ( 31.02 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-p-efield (71 of 302) done in 353.97 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/Pimd/regtest-2 water-micro-helium.inp OK ( 52.90 sec) water-micro-helium-therminit.inp OK ( 51.40 sec) w512_pint_nose.inp OK ( 16.63 sec) w512_pint_gle.inp OK ( 17.02 sec) w512_pint_pile.inp OK ( 19.08 sec) w512_pint_piglet.inp OK ( 53.14 sec) w512_pint_qtb_fp0.inp OK ( 21.20 sec) w512_pint_qtb_fp1.inp OK ( 22.04 sec) w512_pint_qtb_fp1-1.restart OK ( 24.26 sec) centroid_velocity_init.inp OK ( 1.69 sec) he32_density.inp OK ( 11.03 sec) he32_only_worm.inp OK ( 31.62 sec) he32_only_worm_restart.inp OK ( 34.73 sec) water-in-helium-worm.inp OK ( 31.75 sec) water-in-helium-striding.inp OK ( 32.01 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/Pimd/regtest-2 (72 of 302) done in 420.50 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/DFTB/regtest-scc ch2o-1.inp OK ( 1.51 sec) ch2o-2.inp OK ( 1.08 sec) ch2o-3.inp OK ( 1.93 sec) H+.inp OK ( 2.42 sec) ch2o-4.inp OK ( 1.65 sec) ch2o-5.inp OK ( 3.87 sec) ch2o.inp OK ( 1.10 sec) ch2o-r.inp OK ( 0.98 sec) ch2o-p.inp OK ( 1.07 sec) co.inp OK ( 1.16 sec) h2o-1.inp OK ( 5.63 sec) h2o-2.inp OK ( 4.24 sec) h2o-3.inp OK ( 5.94 sec) h2o-4.inp OK ( 5.54 sec) h2o.inp OK ( 3.05 sec) h2o_hb_corr.inp OK ( 5.77 sec) ch2o-ot1.inp OK ( 1.29 sec) ch2o-ot2.inp OK ( 1.31 sec) ch2o-ot3.inp OK ( 1.41 sec) ch2o-ot4.inp OK ( 1.37 sec) ch2o-ot6.inp OK ( 1.18 sec) h2o-5.inp OK ( 6.78 sec) test-lsd.inp OK ( 3.04 sec) fa_atprop.inp OK ( 1.49 sec) fa2_atprop.inp OK ( 1.05 sec) h2o_atprop.inp OK ( 15.08 sec) h2o_md.inp OK ( 9.92 sec) h2o_emd.inp OK ( 7.65 sec) h2o_rtp.inp OK ( 3.65 sec) c2h2_emd_mix.inp OK ( 9.50 sec) h2o_hb_corr_1.inp OK ( 5.82 sec) h2o_hb_corr_2.inp OK ( 5.48 sec) h2o_disp1.inp OK ( 3.40 sec) h2o_disp2.inp OK ( 3.49 sec) h2o_disp3.inp OK ( 13.00 sec) h2o-6.inp OK ( 16.71 sec) h2o-7.inp OK ( 20.33 sec) h2o-atprop1.inp OK ( 23.13 sec) h2o-atprop2.inp OK ( 23.54 sec) h2o-atprop3.inp OK ( 11.77 sec) c_kp1.inp OK ( 28.90 sec) c_kp2.inp OK ( 21.01 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/DFTB/regtest-scc (73 of 302) done in 288.26 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/DFTB/regtest-scc-2 base1.inp OK ( 3.08 sec) base2.inp OK ( 17.99 sec) base3.inp OK ( 36.78 sec) str1.inp OK ( 18.01 sec) str2.inp OK ( 108.59 sec) str3.inp OK ( 112.72 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/DFTB/regtest-scc-2 (74 of 302) done in 297.17 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-ls-rtp H2O-ls-emd.inp OK ( 11.20 sec) H2O-ls-emd-ewindow.inp OK ( 7.71 sec) H2O-ls-emd-ngs.inp OK ( 4.77 sec) H2O-ls-rtp-bch.inp OK ( 5.07 sec) H2O-ls-rtp.inp OK ( 8.30 sec) H2O-ls-rtp-scf-restart.inp OK ( 2.88 sec) H2O-ls-emd-scf-restart.inp OK ( 3.56 sec) H2O-ls-emd-mcweeny.inp OK ( 9.31 sec) H2O-ls-emd-mcweeny-rt-restart.inp OK ( 4.04 sec) emd-KG.inp OK ( 6.34 sec) H2plus-ls-rtp.inp OK ( 5.92 sec) H2plus-ls-rtp2.inp OK ( 5.68 sec) H2O-ls-emd-mixing.inp OK ( 17.93 sec) Ar_mixed_aa_planar-rtp-osc-field.inp OK ( 122.08 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-ls-rtp (75 of 302) done in 214.80 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-rel h2o-1.inp OK ( 13.55 sec) h2o-2.inp OK ( 14.11 sec) h2o-3.inp OK ( 47.32 sec) h2o-4.inp OK ( 47.60 sec) h2o-5.inp OK ( 41.23 sec) Hg_rel.inp OK ( 104.73 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-rel (76 of 302) done in 268.54 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-pao-2 H2O_ref.inp OK ( 4.09 sec) H2O_pao_exp.inp OK ( 23.72 sec) H2O_pao_fock.inp OK ( 55.13 sec) H2O_pao_rotinv.inp OK ( 127.80 sec) H2O_pao_eq_prim.inp OK ( 2.51 sec) H2O_pao_gth.inp OK ( 52.95 sec) H2O_pao_exp_cluster.inp OK ( 3.01 sec) H2O_pao_exp_cluster_sp.inp OK ( 2.40 sec) H2O_pao_exp_sp.inp OK ( 2.30 sec) H2O_pao_exp_cluster_MD.inp OK ( 47.60 sec) H2O_pao_exp_hybrid.inp OK ( 10.78 sec) H2O_pao_fock_hybrid.inp OK ( 16.69 sec) H2O_pao_rotinv_hybrid.inp OK ( 45.31 sec) H2O_pao_gth_hybrid.inp OK ( 6.67 sec) H2O_ref2.inp OK ( 3.86 sec) H2O_pao_rotinv_restart.inp OK ( 4.27 sec) H2O_pao_check_grad.inp OK ( 28.83 sec) H2O_pao_mixing.inp OK ( 32.82 sec) H2O_pao_minimal.inp OK ( 4.78 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-pao-2 (77 of 302) done in 475.52 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-gpw-4 H2O-5.inp OK ( 3.35 sec) H2O-6.inp OK ( 1.86 sec) H2-geo-1.inp OK ( 3.03 sec) H2-geo-2.inp OK ( 7.65 sec) H2-geo-3.inp OK ( 6.27 sec) H2-geo-4.inp OK ( 16.69 sec) H2-geo-5.inp OK ( 36.76 sec) Cu.inp OK ( 4.76 sec) H2O-debug-1.inp OK ( 8.07 sec) H2O-debug-2.inp OK ( 4.00 sec) H2O-debug-3.inp OK ( 2.71 sec) H2O-debug-4.inp OK ( 3.01 sec) H2O-debug-5.inp OK ( 14.59 sec) H2O-debug-6.inp OK ( 26.73 sec) H2O-debug-7.inp OK ( 22.42 sec) C2H4-meta.inp OK ( 3.30 sec) test-pdb.inp OK ( 8.02 sec) H2O+SC.inp OK ( 5.22 sec) spin_restraint.inp OK ( 7.23 sec) H2O-meta_g.inp OK ( 11.79 sec) H2O-meta_hydro.inp OK ( 12.57 sec) H2O-7.inp OK ( 4.74 sec) H2O_wavelet_free.inp OK ( 3.88 sec) H2O_wavelet_free2.inp OK ( 3.76 sec) H2O_wavelet_XZ.inp OK ( 3.45 sec) NO2-EFG-1.inp OK ( 3.50 sec) H2O-8.inp OK ( 3.17 sec) H2O-9.inp OK ( 14.84 sec) H.inp OK ( 2.82 sec) basis_none_1.inp OK ( 26.93 sec) basis_none_2.inp OK ( 20.41 sec) cell-1.inp OK ( 3.32 sec) cell-2.inp OK ( 2.80 sec) He3_multi_ddapc.inp OK ( 4.15 sec) N.inp OK ( 2.53 sec) N_notfixedMM.inp OK ( 2.85 sec) h2o-otdiag.inp OK ( 7.14 sec) h2o-diag.inp OK ( 1.81 sec) h2o-diag-sub.inp OK ( 3.17 sec) h2o-otdiag-lsd.inp OK ( 7.76 sec) H2O-extpot.inp OK ( 9.68 sec) H-extpot.inp OK ( 3.74 sec) H2O-analytic_vee.inp OK ( 11.78 sec) H2O-read_cube.inp OK ( 7.67 sec) 2H2O_meta_welltemp.inp OK ( 8.02 sec) ND3_meta_welltemp.inp OK ( 4.88 sec) H2O-gapw.inp OK ( 5.71 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-gpw-4 (78 of 302) done in 384.49 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-gpw-2-3 hcn_ts.inp OK ( 11.65 sec) hcn_ts_r.inp OK ( 11.34 sec) hcn_ts_kdimer.inp OK ( 10.43 sec) hcn_ts_fix_e.inp OK ( 23.34 sec) hcn_ts_fix_x.inp OK ( 22.79 sec) hcn_ts_fix_y.inp OK ( 22.79 sec) hcn_ts_fix_z.inp OK ( 21.89 sec) hcn_md.inp OK ( 15.27 sec) hcn_meta_coord.inp OK ( 16.89 sec) hcn_meta_chaincoord.inp OK ( 16.26 sec) hcn_meta_chaincoord_kind.inp OK ( 16.63 sec) H2O_meta_pop.inp OK ( 15.24 sec) H2O_meta_langevin.inp OK ( 21.61 sec) Au13ico_mtd.inp OK ( 72.74 sec) Au12_rmsd_AB_mtd.inp OK ( 58.65 sec) Au12_rmsd_A_mtd.inp OK ( 55.41 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-gpw-2-3 (79 of 302) done in 412.93 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp OK ( 162.66 sec) tyrosine_NVT.inp OK ( 34.55 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QMMM/SE/regtest-force-mixing (80 of 302) done in 197.21 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp OK ( 21.43 sec) CH4-ADMMS-stress-tensor-numerical.inp OK ( 103.70 sec) H2O-ADMMP-OPTX.inp OK ( 6.79 sec) H2O-ADMMS.inp OK ( 8.34 sec) H2O-ADMMQ_debug_forces.inp OK ( 56.76 sec) O2-triplett-ADMMP-debug_forces.inp OK ( 78.03 sec) O2-triplett-ADMMS.inp OK ( 15.53 sec) H2O-ADMMS-OPTX.inp OK ( 8.28 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-admm-qps (81 of 302) done in 298.87 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-plus_u H2O-rks-diag.inp OK ( 5.72 sec) H2O-rks-otcg.inp OK ( 6.80 sec) H2O-uks-diag.inp OK ( 6.46 sec) H2O-uks-otcg.inp OK ( 10.47 sec) H2O-rks-diag-mulliken.inp OK ( 6.08 sec) H2O-rks-otcg-mulliken.inp OK ( 14.88 sec) H2O-uks-diag-mulliken.inp OK ( 7.07 sec) H2O-uks-otcg-mulliken.inp OK ( 22.93 sec) H2O-rks-diag-lowdin.inp OK ( 3.14 sec) H2O-rks-otcg-lowdin.inp OK ( 1.58 sec) H2O-uks-diag-lowdin.inp OK ( 3.91 sec) H2O-uks-otcg-lowdin.inp OK ( 4.34 sec) H2O-rks-u_ramping.inp OK ( 16.18 sec) H2O-uks-u_ramping.inp OK ( 26.46 sec) H2O-rks-u_ramping_reset.inp OK ( 20.85 sec) H2O-uks-u_ramping_reset.inp OK ( 34.38 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-plus_u (82 of 302) done in 191.23 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp OK ( 34.40 sec) Ar_mixed_planar.inp OK ( 30.86 sec) Ar_mixed_aa_planar-ns_cell.inp OK ( 6.38 sec) Ar_spatial_dep_dielec.inp OK ( 25.77 sec) Ar_mixed_aa_planar-osc-field.inp OK ( 66.68 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-ps-implicit-1-3 (83 of 302) done in 164.10 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-hfx H2O-hfx-1.inp OK ( 5.48 sec) H2O-hfx-2.inp OK ( 6.07 sec) H2O-hfx-3.inp OK ( 6.08 sec) CH-hfx-md.inp OK ( 15.91 sec) CH-hfx-md-2.inp OK ( 15.69 sec) H2O_pw.inp OK ( 9.09 sec) H2O_pw_a.inp OK ( 8.51 sec) H2O_pw_b.inp OK ( 7.51 sec) 4H2O-disk.inp OK ( 18.37 sec) 4H2O-mix-disk-ram.inp OK ( 19.31 sec) 4H2O-mix-disk-ram-on-the-fly.inp OK ( 47.82 sec) H2O-hfx-emd.inp OK ( 50.08 sec) H2O-hfx-emd-restart.inp OK ( 36.87 sec) H2O-hfx-emd-ngs.inp OK ( 40.37 sec) H2O-hfx-atprop.inp OK ( 4.79 sec) H2O-hfx-ls-emd.inp OK ( 30.49 sec) H2O-hfx-ls-rtp.inp OK ( 13.50 sec) H2O-hfx-ls-rtp-bch.inp OK ( 13.07 sec) H2O-hfx-ls-emd-bch.inp OK ( 29.05 sec) H2O-hfx-ls-emd-ngs.inp OK ( 36.66 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-hfx (84 of 302) done in 414.70 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-ot C2H4-init.inp OK ( 2.14 sec) C2H4.inp OK ( 6.59 sec) He2_ddapc_constraint.inp OK ( 6.87 sec) He2_ddapc_constraint-2.inp OK ( 7.25 sec) He2_ddapc_constraint-3.inp OK ( 7.97 sec) He2_none.inp OK ( 3.63 sec) He2_none_full_all.inp OK ( 8.54 sec) He2_none_full_single.inp OK ( 7.30 sec) He2_none_full_inverse.inp OK ( 7.51 sec) He2_lumos.inp OK ( 19.11 sec) H2O-geo-ot-evals.inp OK ( 3.83 sec) H2O-geo-ot-mols.inp OK ( 5.97 sec) H2O-geo-ot-pdos.inp OK ( 11.34 sec) H2O-geo-pdos.inp OK ( 9.90 sec) H2O-geo-pdos_comp.inp OK ( 14.31 sec) H2O-geo-ot-pdos-lumo-comp.inp OK ( 16.07 sec) H2O-geo-pdos_comp_list.inp OK ( 14.48 sec) H2O-geo-ot-lumo-all.inp OK ( 9.09 sec) sic_ddapc_rt.inp OK ( 4.33 sec) He2_ddapc_constraint-4.inp OK ( 6.78 sec) H2-BECKE-MD.inp OK ( 30.62 sec) H2-diffBECKE-ET_coupling.inp OK ( 18.05 sec) sic_energy.inp OK ( 2.26 sec) C2H4-elf.inp OK ( 4.45 sec) He_a_xyz.inp OK ( 1.56 sec) He_a_xz.inp OK ( 1.42 sec) He_a_yz.inp OK ( 1.50 sec) He_a_xy.inp OK ( 1.41 sec) He_a_x.inp OK ( 1.44 sec) He_a_y.inp OK ( 1.43 sec) He_a_z.inp OK ( 1.34 sec) H2O-geo-dos-1.inp OK ( 9.18 sec) H2O-geo-dos-2.inp OK ( 9.23 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-ot (85 of 302) done in 256.90 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/Fist/regtest-7-1 uo2_shell_nve.inp OK ( 5.06 sec) uo2_shell_nve_r.inp OK ( 4.83 sec) uo2_shell_nvt.inp OK ( 4.83 sec) uo2_shell_nvt_res.inp OK ( 6.86 sec) uo2_shell_nvt_res_2.inp OK ( 7.28 sec) uo2_shell_npti_b.inp OK ( 5.22 sec) uo2_shell_npti.inp OK ( 4.94 sec) uo2_shell_npt300.inp OK ( 5.16 sec) uo2_shell_npt_msd.inp OK ( 1.11 sec) uo2_nvt-1.inp OK ( 1.42 sec) uo2_nvt.inp OK ( 1.39 sec) uo2_nvt_0.inp OK ( 2.75 sec) uo2_nvt_1.inp OK ( 1.24 sec) uo2_nvt_2.inp OK ( 2.77 sec) uo2_nvt_3.inp OK ( 2.88 sec) uo2_nvt_4.inp OK ( 2.53 sec) uo2_shell_nvt_shnose.inp OK ( 4.75 sec) uo2_shell_nvt_shnose_r.inp OK ( 4.92 sec) uo2_shell_nvt_shnose_b.inp OK ( 4.88 sec) uo2_shell_nvt_shnose_c.inp OK ( 5.05 sec) uo2_shell_nvt_shnosemass.inp OK ( 5.18 sec) uo2_shell_nvt_shnosemass_r.inp OK ( 5.52 sec) uo2_shell_nve_shnose.inp OK ( 7.77 sec) uo2_shell_nvt_tkind.inp OK ( 5.19 sec) uo2_shell_nvt_tkind_1.inp OK ( 4.63 sec) uo2_shell_nvt_shCSVR.inp OK ( 4.74 sec) uo2_shell_nvt_shCSVR_NOSE.inp OK ( 5.48 sec) uo2_shell_nvt_shCSVR_R.inp OK ( 5.31 sec) uo2_shell_npe_1.inp OK ( 5.10 sec) uo2_shell_npe_2.inp OK ( 5.55 sec) uo2_shell_npe_2res.inp OK ( 5.14 sec) uo2_shell_npe_3.inp OK ( 5.44 sec) uo2_shell_npe_4.inp OK ( 5.38 sec) uo2_shell_npe_5.inp OK ( 5.53 sec) uo2_shell_npe_6.inp OK ( 5.30 sec) uo2_shell_nve_vdt.inp OK ( 10.41 sec) uo2_shell_nve_vdt_r.inp OK ( 10.10 sec) uo2_shell_npt_vdt.inp OK ( 11.32 sec) uo2_shell_npt_vdt_2.inp OK ( 10.99 sec) uo2_shell_nve_dsc.inp OK ( 9.04 sec) uo2_shell_npt_dsc.inp OK ( 20.07 sec) uo2_shell_nve_zbl.inp OK ( 8.29 sec) uo2_shell_nve_cascade.inp OK ( 7.96 sec) UO2-4x4x4-core-forces.inp OK ( 5.12 sec) UO2-4x4x4-core-shell-debug.inp OK ( 7.10 sec) UO2-4x4x4-shell-forces.inp OK ( 5.09 sec) UO2-4x4x4-autofit.inp OK ( 5.73 sec) UO2-2x2x2-conn_user.inp OK ( 1.30 sec) UO2-2x2x2-conn_user_nvt.inp OK ( 1.57 sec) UO2-2x2x2-coord-0.inp OK ( 1.33 sec) UO2-2x2x2-coord-1.inp OK ( 1.18 sec) UO2-2x2x2-coord-2.inp OK ( 1.33 sec) UO2-2x2x2-coord-3.inp OK ( 1.31 sec) UO2-2x2x2-coord-scaled-1.inp OK ( 1.29 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/Fist/regtest-7-1 (86 of 302) done in 281.66 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp OK ( 66.55 sec) H2O_mixed_periodic_planar.inp OK ( 72.75 sec) H2O_spatial_rho_dep_dielec.inp OK ( 40.97 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-ps-implicit-2-2 (87 of 302) done in 180.28 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-pao-1 H2_ref.inp OK ( 3.20 sec) H2_pao_exp.inp OK ( 32.43 sec) H2_pao_fock.inp OK ( 30.05 sec) H2_pao_rotinv.inp OK ( 9.30 sec) H2_pao_gth.inp OK ( 19.93 sec) H2_pao_MD.inp OK ( 13.02 sec) H2_pao_exp_checkgrad.inp OK ( 5.50 sec) H2_pao_fock_checkgrad.inp OK ( 9.07 sec) H2_pao_rotinv_checkgrad.inp OK ( 6.58 sec) H2_pao_gth_checkgrad.inp OK ( 18.05 sec) H2_pao_fock_checkforces.inp OK ( 9.37 sec) H2_pao_rotinv_checkforces.inp OK ( 9.29 sec) H2O_hybrid_ML.inp OK ( 4.64 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-pao-1 (88 of 302) done in 170.43 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-mp2-grad H2O_grad_mme.inp OK ( 34.70 sec) H2O_grad_gpw.inp OK ( 28.06 sec) H2_H2_no_freeHFX.inp OK ( 11.12 sec) O2_dyn.inp OK ( 13.39 sec) O2_dyn_mme.inp OK ( 38.63 sec) CH_dyn_screen.inp OK ( 21.09 sec) MOM_MP2_geoopt.inp OK ( 20.73 sec) H2O_MD_mme.inp OK ( 26.53 sec) H2_MP2_debug.inp OK ( 31.94 sec) H2O_grad_ri-hfx.inp OK ( 29.77 sec) O2_dyn_ri-hfx.inp OK ( 32.59 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-mp2-grad (89 of 302) done in 288.55 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-gpw-3 H+.inp OK ( 2.39 sec) H+.TI.inp OK ( 2.13 sec) He2H-.inp OK ( 1.89 sec) H+-bloechl.inp OK ( 2.03 sec) He2H-bloechl-md.inp OK ( 3.02 sec) He2H-bloechl.inp OK ( 1.88 sec) H2O-bloechl.inp OK ( 6.95 sec) H2O-bloechl-Spl.inp OK ( 7.60 sec) H2O-bloechl-restraint.inp OK ( 8.65 sec) CN.inp OK ( 2.05 sec) rsgrid-dist-1.inp OK ( 9.67 sec) 2H2O_bsse.inp OK ( 4.01 sec) 2H2O_bsse_r.inp OK ( 2.94 sec) 3H2O_bsse.inp OK ( 6.72 sec) 3H2O_bsse_multi_LIST.inp OK ( 6.81 sec) OH-H2O-bsse.inp OK ( 16.10 sec) H2O-langevin-1.inp OK ( 3.59 sec) H2O-langevin-2.inp OK ( 2.64 sec) H2O-ref-1.inp OK ( 4.25 sec) H2O-ref-2.inp OK ( 2.85 sec) H2O-ata.inp OK ( 3.09 sec) CN-lowdin.inp OK ( 2.17 sec) H-ROKS.inp OK ( 2.35 sec) N-ROKS.inp OK ( 2.75 sec) O2-ROKS.inp OK ( 7.41 sec) H+solv1.inp OK ( 6.58 sec) H2O-solv.inp OK ( 6.46 sec) H2O-solv2.inp OK ( 6.35 sec) H2O-xc_none.inp OK ( 5.14 sec) dynamics.inp OK ( 1.91 sec) CH3OH.inp OK ( 2.08 sec) rsgrid-dist-2.inp OK ( 6.63 sec) rsgrid-dist-3.inp OK ( 7.20 sec) dynamics-2.inp OK ( 6.28 sec) ghost_overlap.inp OK ( 4.60 sec) ghost_overlap_vdw.inp OK ( 4.57 sec) NO2-mulliken.inp OK ( 6.76 sec) NO2-lowdin.inp OK ( 6.97 sec) O2-UKS-GPW-relax_multip.inp OK ( 2.66 sec) H2O-UKS-GPW-relax_multip.inp OK ( 12.47 sec) O2-UKS-OTdiag-relax_multip.inp OK ( 40.80 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-gpw-3 (90 of 302) done in 243.42 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QMMM/QS/regtest-1 Ar-qmmm.inp OK ( 1.80 sec) H2O-qmmm-gauss-1.inp OK ( 17.26 sec) H2O-qmmm-gauss-2.inp OK ( 2.96 sec) H2O-qmmm-gauss-3.inp OK ( 3.31 sec) H2O-qmmm-gauss-4.inp OK ( 5.50 sec) H2O-qmmm-gauss-5.inp OK ( 2.90 sec) H2O-qmmm-gauss-6.inp OK ( 2.94 sec) H2O-qmmm-gauss-7.inp OK ( 2.88 sec) H2O-qmmm-gauss-8.inp OK ( 2.93 sec) H2O-qmmm-gauss-9.inp OK ( 2.47 sec) H2O-qmmm-gauss-10.inp OK ( 2.31 sec) H2O-qmmm-gauss-11.inp OK ( 3.21 sec) H2O-qmmm-gauss-12.inp OK ( 2.82 sec) H2O-qmmm-gauss-13.inp OK ( 5.49 sec) H2O-qmmm-none-1.inp OK ( 3.80 sec) H2O-qmmm-gauss-14.inp OK ( 10.65 sec) H2O-qmmm-gauss-15.inp OK ( 2.92 sec) H2O-qmmm-gauss-16.inp OK ( 5.03 sec) H2O-qmmm-gauss-17.inp OK ( 4.73 sec) H2O-qmmm-gauss-18.inp OK ( 7.74 sec) H2O-qmmm-gauss-19.inp OK ( 7.69 sec) H2O-qmmm-none-force-mixing-1.inp OK ( 39.32 sec) H2O-qmmm-gauss-force-mixing-1.inp OK ( 56.97 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QMMM/QS/regtest-1 (91 of 302) done in 197.63 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/ATOM/regtest-pseudo C-HF-q4.inp OK ( 30.17 sec) C-HF-q4-semi.inp OK ( 25.13 sec) C-rsPBE-q4-semi.inp OK ( 24.80 sec) C-rsPBE-q4-num.inp OK ( 10.16 sec) C-rsPBE-q4-num-herm.inp OK ( 8.19 sec) H-B3LYP-q1.inp OK ( 27.07 sec) O-B97-q6.inp OK ( 34.13 sec) O-PBE0-q6.inp OK ( 14.59 sec) O_KG.inp OK ( 1.22 sec) C_nlcc_1.inp OK ( 1.30 sec) C_nlcc_2.inp OK ( 3.29 sec) C_nlcc_3.inp OK ( 46.79 sec) C_nlcc_4.inp OK ( 147.94 sec) upf1.inp OK ( 1.75 sec) upf2.inp OK ( 1.75 sec) ecp1.inp OK ( 1.22 sec) ecp2.inp OK ( 1.23 sec) ecp3.inp OK ( 1.30 sec) C_basis1.inp OK ( 1.48 sec) C_basis2.inp OK ( 0.94 sec) C_basis3.inp OK ( 1.41 sec) C_grb.inp OK ( 2.62 sec) C_grb2.inp OK ( 2.73 sec) Li_NLCC.inp OK ( 16.35 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/ATOM/regtest-pseudo (92 of 302) done in 407.56 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-rtp-3 wfn_mix_0.inp OK ( 12.31 sec) wfn_mix_1.inp OK ( 5.85 sec) wfn_mix_2.inp OK ( 22.32 sec) wfn_mix_loc-0.inp OK ( 17.84 sec) wfn_mix_loc-1.inp OK ( 8.82 sec) wfn_mix_loc_mark-0.inp OK ( 18.03 sec) wfn_mix_loc_mark-1.inp OK ( 5.86 sec) H2O_excit_emd.inp OK ( 17.40 sec) H2O-delta-01.inp OK ( 40.02 sec) H2O-delta-02.inp OK ( 21.20 sec) H2O-delta-03.inp OK ( 41.17 sec) H2O-delta-04.inp OK ( 21.21 sec) H2O_added_mos_emd.inp OK ( 10.87 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-rtp-3 (93 of 302) done in 242.91 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/Fist/regtest-12 water_3_dist_2.inp OK ( 3.11 sec) water_3_dist_3.inp OK ( 3.27 sec) water32_hbonds_3.inp OK ( 1.17 sec) water32_hbonds_4.inp OK ( 1.13 sec) water_massive.inp OK ( 7.68 sec) water_3_dist_startC.inp OK ( 3.29 sec) acn-3.inp OK ( 3.15 sec) H2O-fixd-rest.inp OK ( 1.29 sec) H2O-fixd-rest-2.inp OK ( 1.31 sec) H2O-restraint_1.inp OK ( 1.20 sec) H2O-restraint_2.inp OK ( 1.29 sec) ethene_colv3.inp OK ( 2.27 sec) nh3_4x6_fixd.inp OK ( 1.79 sec) water_3_g3x3_fxd.inp OK ( 2.14 sec) test_pair.inp OK ( 1.06 sec) test_ub1.inp OK ( 0.90 sec) test_ub2.inp OK ( 0.89 sec) mfi.inp OK ( 4.19 sec) water_3_dist_inter.inp OK ( 3.10 sec) water_3_dist_inter2.inp OK ( 3.03 sec) water_3_dist_mix.inp OK ( 3.02 sec) H2O-constr_1_ext.inp OK ( 1.25 sec) H2O-restraint_1_ext.inp OK ( 1.28 sec) nh3_4x6_ext.inp OK ( 1.99 sec) nh3_r4x6_ext.inp OK ( 1.87 sec) water_3_g3x3_ext.inp OK ( 3.11 sec) water_3_rg3x3_ext.inp OK ( 3.16 sec) H2OFe-5_75-3.inp OK ( 4.81 sec) H2OFe-5_75-4.inp OK ( 4.57 sec) H2OFe-5_75-5.inp OK ( 4.91 sec) H2OFe-5_75-6.inp OK ( 4.92 sec) H2OFe-5_75-7.inp OK ( 4.62 sec) water_3_dist_2_restr.inp OK ( 3.00 sec) interface.inp OK ( 1.06 sec) interface-2.inp OK ( 1.08 sec) mfi_geo.inp OK ( 3.55 sec) mfi_geo2.inp OK ( 5.28 sec) mfi_geo3.inp OK ( 5.49 sec) nh3_fixd_x.inp OK ( 2.44 sec) nh3_fixd_xy.inp OK ( 2.53 sec) nh3_fixd_y.inp OK ( 2.32 sec) nh3_fixd_z.inp OK ( 2.44 sec) argon_opt_cell.inp OK ( 19.44 sec) argon_opt_cell_ks.inp OK ( 15.67 sec) argon_opt_cell_md.inp OK ( 2.52 sec) Si_tersoff.inp OK ( 3.93 sec) nptf_ortho.inp OK ( 2.28 sec) nptf_ortho_screen.inp OK ( 2.28 sec) bonded-1.inp OK ( 1.16 sec) bonded-2.inp OK ( 1.19 sec) ch4legendre.inp OK ( 0.88 sec) bonded-3.inp OK ( 1.38 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/Fist/regtest-12 (94 of 302) done in 166.67 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-ps-implicit-2-1 H2O_periodic.inp OK ( 82.61 sec) H2plus2_implicit_md.inp OK ( 59.62 sec) Hplus_dbl_cstr_md.inp OK ( 32.08 sec) H2O_dbl_cstr_otcg.inp OK ( 34.09 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-ps-implicit-2-1 (95 of 302) done in 208.41 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-ri-rpa RI_RPA_H2O.inp OK ( 16.60 sec) RI_RPA_H2O_overlap_metric.inp OK ( 15.28 sec) RI_RPA_CH3.inp OK ( 21.05 sec) RI_RPA_H2O_SYRK.inp OK ( 14.30 sec) RI_RPA_minimax_H_atom.inp OK ( 7.88 sec) RI_RPA_H2O_minimax.inp OK ( 17.32 sec) RI_RPA_H2O_PBE0.inp OK ( 18.75 sec) RI_RPA_H2O_PBE0_ADMM1.inp OK ( 23.17 sec) RI_RPA_H2O_Obara_Saika.inp OK ( 9.84 sec) RI_RPA_H2O_svd.inp OK ( 17.26 sec) RI_RPA_H2O_overlap_metric_svd.inp OK ( 15.29 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-ri-rpa (96 of 302) done in 176.74 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/SE/regtest-3-2 H2_check.inp OK ( 0.90 sec) O2.inp OK ( 7.03 sec) H2O-3.inp OK ( 20.71 sec) N3-rp_colvar.inp OK ( 25.36 sec) Periclase.inp OK ( 7.87 sec) Periclase_2.inp OK ( 17.32 sec) H2O-MNDO-KDSOd.inp OK ( 8.19 sec) LM-KSDO.inp OK ( 14.77 sec) LM-KSDO-D.inp OK ( 19.86 sec) SiO2.inp OK ( 21.07 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/SE/regtest-3-2 (97 of 302) done in 143.08 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-gpw-8 bug_ai_moments.inp OK ( 2.00 sec) si8_broy_stm.inp OK ( 11.57 sec) si8_broy_wc.inp OK ( 7.60 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 ( 14.41 sec) si8_broy_dav_t300_r.inp OK ( 21.06 sec) si8_broy_dav_t5000_r.inp OK ( 14.80 sec) si8_broy_dav_t300_lsd.inp OK ( 26.73 sec) si8_broy_std_md.inp OK ( 42.23 sec) si8_broy_dav_md.inp OK ( 42.37 sec) si8_broy_davsparse_md.inp OK ( 38.87 sec) si8_broy_ch.inp OK ( 25.22 sec) mao_1.inp OK ( 24.45 sec) mao_2.inp OK ( 24.48 sec) mao_3.inp OK ( 24.97 sec) mao_4.inp OK ( 25.76 sec) mao_5.inp OK ( 8.18 sec) local_energy.inp OK ( 9.99 sec) local_stress.inp OK ( 53.95 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-gpw-8 (98 of 302) done in 437.15 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp OK ( 16.70 sec) O2-UKS-NMR-2.inp OK ( 17.72 sec) O2-UKS-NMR-3.inp OK ( 16.34 sec) O2-UKS-NMR-4.inp OK ( 7.70 sec) O2-UKS-NMR-5.inp OK ( 17.87 sec) O2-UKS-NMR-6.inp OK ( 18.92 sec) O2-UKS-NMR-7.inp OK ( 17.23 sec) O2-UKS-NMR-8.inp OK ( 17.67 sec) O2-UKS-NMR-9.inp OK ( 17.07 sec) O2-UKS-NMR-10.inp OK ( 18.12 sec) O2-UKS-NMR-11.inp OK ( 18.38 sec) O2-UKS-NMR-12.inp OK ( 17.37 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-nmr-uks-1 (99 of 302) done in 201.09 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp OK ( 11.75 sec) evGW_H2O_PBE_default_values.inp OK ( 12.34 sec) G0W0_H2O_PBE_GAPW.inp OK ( 13.10 sec) G0W0_H2O_PBE0.inp OK ( 12.71 sec) G0W0_H2O_PBE0_30_pts.inp OK ( 23.93 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp OK ( 13.69 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp OK ( 12.25 sec) G0W0_H2O_PBE_periodic.inp OK ( 28.17 sec) G0W0_OH_PBE.inp OK ( 19.66 sec) G0W0_kpoints_from_Gamma.inp OK ( 8.56 sec) G0W0_OH_PBE_svd.inp OK ( 19.60 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-gw-cubic (100 of 302) done in 175.75 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp OK ( 7.28 sec) ZrF2-PM6.inp OK ( 3.06 sec) Hg_cat.inp OK ( 1.27 sec) Hg_dicat.inp OK ( 0.94 sec) Hg_dicat2.inp OK ( 1.06 sec) Hg_dicat3.inp OK ( 0.91 sec) Fe2.inp OK ( 1.73 sec) FeC.inp OK ( 1.49 sec) FeH_1cat.inp OK ( 1.52 sec) FeH_7cat.inp OK ( 1.41 sec) FeH_8cat.inp OK ( 1.61 sec) FeH_9cat.inp OK ( 1.02 sec) Pt-cis-2xpet3Cl2-si.inp OK ( 6.29 sec) Pt-cis-2xpet3Cl2-si-noc.inp OK ( 7.51 sec) CH3Cl2.inp OK ( 3.58 sec) c2h5cl.inp OK ( 30.93 sec) sio2.inp OK ( 10.91 sec) stp1.inp OK ( 1.38 sec) stp2.inp OK ( 1.44 sec) stp3.inp OK ( 1.53 sec) stp4.inp OK ( 1.49 sec) stp6.inp OK ( 1.28 sec) scan_zn_1w_cp2k.inp OK ( 6.45 sec) zn_1w_debug.inp OK ( 29.70 sec) H2O-32.inp OK ( 11.62 sec) O2-UKS-MNDO-relax_multip.inp OK ( 1.60 sec) 2h2o_disp1.inp OK ( 1.19 sec) 2h2o_disp2.inp OK ( 1.12 sec) 2h2o_disp3.inp OK ( 1.64 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/SE/regtest-2-2 (101 of 302) done in 142.95 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-xc 1He_PBE.inp OK ( 0.91 sec) 1He_PBEsol.inp OK ( 0.94 sec) 1He_PBE0.inp OK ( 0.90 sec) 1He_PBEsol0.inp OK ( 0.86 sec) 3He_PBE.inp OK ( 0.87 sec) 3He_PBEsol.inp OK ( 0.86 sec) 3He_PBE0.inp OK ( 1.00 sec) 3He_PBEsol0.inp OK ( 0.92 sec) 1Ne_PBE.inp OK ( 0.96 sec) 1Ne_PBEsol.inp OK ( 0.94 sec) 1Ne_PBE0.inp OK ( 0.92 sec) 1Ne_PBEsol0.inp OK ( 0.89 sec) 1H2_PBE.inp OK ( 29.94 sec) 3H2_PBE.inp OK ( 52.18 sec) 1H2_PBEsol.inp OK ( 30.62 sec) 3H2_PBEsol.inp OK ( 50.14 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-xc (102 of 302) done in 173.83 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-as-1 h2_gapw_2-2.inp OK ( 9.06 sec) h2_gapw_2-2.inp OK ( 9.06 sec) h2_gapw_2-3.inp OK ( 9.86 sec) h2_gapw_2-3.inp OK ( 9.92 sec) h2_gapw_2-4.inp OK ( 10.74 sec) h2_gapw_2-4.inp OK ( 10.64 sec) h2_gapw_pp_2-2.inp OK ( 9.15 sec) h2_gapw_pp_2-2.inp OK ( 8.68 sec) h2_gapw_pp_2-3.inp OK ( 9.43 sec) h2_gapw_pp_2-3.inp OK ( 9.78 sec) h2_gapw_pp_2-4.inp OK ( 10.56 sec) h2_gapw_pp_2-4.inp OK ( 10.65 sec) h2_gpw_pp_2-2.inp OK ( 7.23 sec) h2_gpw_pp_2-2.inp OK ( 7.61 sec) h2_gpw_pp_2-3.inp OK ( 8.56 sec) h2_gpw_pp_2-3.inp OK ( 8.22 sec) h2_gpw_pp_2-4.inp OK ( 9.18 sec) h2_gpw_pp_2-4.inp OK ( 9.08 sec) h2o_gapw_2-2.inp OK ( 12.03 sec) h2o_gapw_2-2.inp OK ( 11.92 sec) ch2_gapw_2-3.inp OK ( 20.34 sec) ch2_gapw_2-3.inp OK ( 20.95 sec) ch2_gapw_pp_2-3.inp OK ( 21.86 sec) ch2_gapw_pp_2-3.inp OK ( 21.02 sec) ch2_gpw_pp_2-3.inp OK ( 20.56 sec) ch2_gpw_pp_2-3.inp OK ( 19.33 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-as-1 (103 of 302) done in 315.43 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-lvlshift c2h2-gpw-inverse.inp OK ( 19.32 sec) c2h2-gpw-inverse.inp OK ( 20.29 sec) c2h2-gpw-off.inp OK ( 18.96 sec) c2h2-gpw-off.inp OK ( 19.06 sec) c2h2-gpw-reduce.inp OK ( 18.97 sec) c2h2-gpw-reduce.inp OK ( 19.26 sec) c2h2-gpw-restore.inp OK ( 19.55 sec) c2h2-gpw-restore.inp OK ( 18.86 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-lvlshift (104 of 302) done in 154.27 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-gapw-1 CO.inp OK ( 2.24 sec) CO_xastphh.inp OK ( 3.83 sec) CO_xastphh_r.inp OK ( 6.60 sec) CO_xastpfh.inp OK ( 7.94 sec) CH3SH_xastpfh_overlap.inp OK ( 52.59 sec) CH3SH_xastpfh_list.inp OK ( 15.38 sec) c8_pmix_gapw_all.inp OK ( 19.65 sec) c8_pmix_gapw_all_xashh.inp OK ( 15.80 sec) c8_broy_gapw_all.inp OK ( 5.26 sec) c8_broy_gapw_all_xashh.inp OK ( 15.38 sec) CO_xastpfh_gsot.inp OK ( 11.12 sec) CO_xastpflex.inp OK ( 33.17 sec) CO_xastpflex_c0.3l0.7.inp OK ( 5.36 sec) CO_xastpflex_c0.3.inp OK ( 5.47 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-gapw-1 (105 of 302) done in 199.79 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp OK ( 10.53 sec) H2O_pbe_libxc_tddfpt-s.inp OK ( 10.71 sec) H2O_lda_libxc_tddfpt-s.inp OK ( 10.32 sec) H2O_pbe_libxc_tddfpt-t_uks.inp OK ( 20.57 sec) H2O-hybrid-b3lyp_libxc.inp OK ( 8.03 sec) H2O-hybrid-wb97mv-libxc.inp OK ( 21.55 sec) H2O-hybrid-cam-lda0.inp OK ( 7.51 sec) H2O_lda_libxc_tddfpt-t_uks.inp OK ( 19.31 sec) H2O-tpssx_libxc.inp OK ( 7.62 sec) diamond_br89_libxc_uks.inp OK ( 84.80 sec) diamond_br89_libxc.inp OK ( 64.78 sec) H2O-tpss_lsd.inp OK ( 18.18 sec) H2O-old_interface.inp OK ( 3.80 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-libxc (106 of 302) done in 287.69 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp OK ( 24.73 sec) CH3-PBE0.inp OK ( 21.34 sec) CH3-PBE0_TC.inp OK ( 38.63 sec) CH4-HSE06.inp OK ( 17.25 sec) CH4-HSE06_2.inp OK ( 18.68 sec) CH4-HSE06_TC_2.inp OK ( 27.69 sec) CH4-rsLDA.inp OK ( 20.66 sec) CH4-PBE0.inp OK ( 15.47 sec) CH4-PBE0_TC.inp OK ( 27.57 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-hfx-wfn-fitting (107 of 302) done in 212.02 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QMMM/SE/regtest water_3.inp OK ( 2.00 sec) mol.inp OK ( 41.56 sec) h2_dbg_0.inp OK ( 1.50 sec) h2_dbg_1.inp OK ( 1.53 sec) h2_dbg_-2_2.inp OK ( 0.97 sec) h2_dbg_-2.inp OK ( 0.99 sec) water_3_fdbg.inp OK ( 4.33 sec) water_3_fdbg_inv.inp OK ( 5.26 sec) water_3_full.inp OK ( 2.79 sec) water_3_full_num.inp OK ( 3.00 sec) water_3_NOwalls.inp OK ( 9.98 sec) water_3_walls.inp OK ( 10.22 sec) water_3_walls_q.inp OK ( 10.11 sec) zwitt.inp OK ( 9.75 sec) mol_CSVR_gen1.inp OK ( 16.31 sec) mol_CSVR_gen2.inp OK ( 16.34 sec) mol_CSVR_gen3.inp OK ( 15.87 sec) mol_sph_cut.inp OK ( 18.55 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QMMM/SE/regtest (108 of 302) done in 171.04 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-hfx-periodic H2O-trunc-2.inp OK ( 7.44 sec) H2O-trunc-auto.inp OK ( 6.95 sec) H2O-coul-0.inp OK ( 5.31 sec) H2O-trunc-auto-md.inp OK ( 9.47 sec) CH3-trunc-auto.inp OK ( 8.46 sec) CH3-trunc-1.inp OK ( 11.98 sec) CH3-trunc-auto-md.inp OK ( 21.29 sec) CH3-coul-0.inp OK ( 10.38 sec) h2o-respa.inp OK ( 57.20 sec) h2o-respa_restart.inp OK ( 35.06 sec) H2O-id-auto.inp OK ( 5.18 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-hfx-periodic (109 of 302) done in 178.72 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-nmr-6 ch4-gapw-1.inp OK ( 6.42 sec) ch4-gapw-2.inp OK ( 4.22 sec) ch4-gapw-3.inp OK ( 6.76 sec) ch4-gapw-4.inp OK ( 6.58 sec) ch4-gapw-5.inp OK ( 5.27 sec) no-gapw-1.inp OK ( 12.86 sec) no-gapw-2.inp OK ( 6.90 sec) no-gapw-3.inp OK ( 7.43 sec) no-gapw-4.inp OK ( 11.91 sec) no-gapw-5.inp OK ( 5.25 sec) ch4-gapw-1-distributed.inp OK ( 6.53 sec) ch4-gapw-1-replicated.inp OK ( 6.73 sec) no-gapw-1-distributed.inp OK ( 12.74 sec) no-gapw-1-replicated.inp OK ( 13.07 sec) w2_qmmm-1.inp OK ( 5.75 sec) w2_qmmm-2.inp OK ( 5.07 sec) w2_qmmm-3.inp OK ( 4.01 sec) ch4-gapw-gpw-1.inp OK ( 3.54 sec) no-gapw-gpw-1.inp OK ( 4.57 sec) h2-gapw-1.inp OK ( 2.01 sec) ch3m-gapw-1.inp OK ( 7.26 sec) ch3p-gapw-1.inp OK ( 6.89 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-nmr-6 (110 of 302) done in 151.77 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-ri-mp2 RI_MP2_H2O.inp OK ( 19.35 sec) RI_MP2_H2O_MME.inp OK ( 6.06 sec) RI_MP2_H2O_NONORTHO_MME.inp OK ( 25.03 sec) RI_MP2_CH3.inp OK ( 10.92 sec) RI_MP2_CH3_auto.inp OK ( 9.97 sec) RI_MP2_H2O_svd.inp OK ( 8.10 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-ri-mp2 (111 of 302) done in 79.43 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp OK ( 13.63 sec) CH2Oplus_tddfpt_stda-lsd.inp OK ( 32.76 sec) CH2O_tddfpt_stda-pbe-s.inp OK ( 8.05 sec) CH2O_tddfpt_stda-xtb-s.inp OK ( 1.20 sec) CH2O_stda-xtb-s.inp OK ( 1.31 sec) H2O_tddfpt_stda-pbe-s.inp OK ( 6.75 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp OK ( 12.63 sec) H2O_tddfpt_stda-pbe-t.inp OK ( 6.37 sec) H2O_tddfpt_stda-pbe0-s.inp OK ( 8.50 sec) H2O_tddfpt_stda-pbe0-t.inp OK ( 9.05 sec) H2O_tddfpt_stda-s-1.inp OK ( 2.88 sec) NO_tddfpt_stda-s-1.inp OK ( 10.83 sec) water_xTB.inp OK ( 23.83 sec) water_xTBi_NTO.inp OK ( 22.53 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-tddfpt-stda (112 of 302) done in 160.31 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-gapw H2O-gapw-gth.inp OK ( 2.85 sec) H2O-gapw-all.inp OK ( 3.29 sec) H2O-gapw-all_localize.inp OK ( 1.94 sec) H2O-gapw-all_localize_crazy.inp OK ( 1.78 sec) H2O-gapw-all_loc_list.inp OK ( 1.87 sec) H2O-gapwxc-gth.inp OK ( 5.29 sec) H2S-gapw.inp OK ( 3.01 sec) HF_gapw_all_LB.inp OK ( 3.30 sec) OF_gapw_all_lsd_LB.inp OK ( 6.00 sec) H-gapw-all.inp OK ( 1.94 sec) He2-all.inp OK ( 2.82 sec) He2-all-md.inp OK ( 10.46 sec) H2O-gapw-gth-pvh.inp OK ( 2.93 sec) H2O-gapw-all_noortho.inp OK ( 7.08 sec) H2O-gapw-all_localize_noortho.inp OK ( 2.91 sec) H2O-gapw-all_localize_crazy_noortho.inp OK ( 2.41 sec) Be_GAPW.inp OK ( 2.12 sec) Na_atom.inp OK ( 14.00 sec) h2o_dist.inp OK ( 5.43 sec) H2S-gapw-gop.inp OK ( 7.17 sec) H2S-gapw-ot.inp OK ( 3.29 sec) H2S-gapw-gop-ot.inp OK ( 6.76 sec) xrd.inp OK ( 3.96 sec) HF_gapw_TPSS.inp OK ( 121.10 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-gapw (113 of 302) done in 223.69 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-almo-2 almo-fullx.inp OK ( 12.05 sec) almo-no-deloc.inp OK ( 11.10 sec) s-almo-no-deloc.inp OK ( 34.91 sec) s-almo-no-deloc-odd-ne.inp OK ( 39.54 sec) FH-chain.inp OK ( 11.88 sec) ion-pair.inp OK ( 101.04 sec) LiF.inp OK ( 45.57 sec) zero-electron-frag.inp OK ( 19.77 sec) matrix-iterate.inp OK ( 60.49 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-almo-2 (114 of 302) done in 336.35 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-gapw-4 CO.inp OK ( 3.75 sec) CO_xastpxfh.inp OK ( 8.44 sec) CO_xastpxfh_locall.inp OK ( 10.18 sec) CO_xastpxfh_150Ry.inp OK ( 10.07 sec) CO_xastpxfh_pdos.inp OK ( 9.96 sec) H2O_gpw.inp OK ( 8.80 sec) Ne-BP.inp OK ( 9.18 sec) H2O_gpw_full_gapw.inp OK ( 9.97 sec) H2O_Onopaw.inp OK ( 9.51 sec) H2O_allnopaw.inp OK ( 42.55 sec) H2O_Hnopaw_pp.inp OK ( 2.37 sec) H_hf_gapw_forcepaw.inp OK ( 3.64 sec) H_hf_gapw_nopaw.inp OK ( 3.70 sec) H_hf_gapw_nopaw_full.inp OK ( 3.68 sec) H2O_Onopaw_gop.inp OK ( 8.14 sec) Fe.inp OK ( 2.83 sec) H2O_constant_extpot_GAPW.inp OK ( 8.47 sec) H2O_uniform_efield_GAPW.inp OK ( 11.41 sec) O2_xas_beta_spin.inp OK ( 16.37 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-gapw-4 (115 of 302) done in 183.03 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/MC/regtest MC_QS.inp OK ( 7.56 sec) MC_QS_restart.inp OK ( 9.67 sec) GEMC_NpT_box1.inp OK ( 4.24 sec) GEMC_NVT_box1.inp OK ( 3.89 sec) GEMC_swap_box1.inp OK ( 8.14 sec) canonical.inp OK ( 1.17 sec) canonical_bias.inp OK ( 1.87 sec) virial.inp OK ( 2.52 sec) hmc.inp OK ( 35.73 sec) MC_QS_cluster.inp OK ( 69.91 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/MC/regtest (116 of 302) done in 144.71 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/Fist/regtest-opt geo_opt_bfgs.inp OK ( 1.75 sec) geo_opt_cg_2pnt.inp OK ( 2.03 sec) geo_opt_cg_fit.inp OK ( 3.15 sec) geo_opt_cg_gold.inp OK ( 2.99 sec) geo_opt_lbfgs.inp OK ( 1.63 sec) cell_opt_direct_bfgs.inp OK ( 2.65 sec) cell_opt_direct_cg_2pnt.inp OK ( 3.33 sec) cell_opt_direct_cg_gold.inp OK ( 6.99 sec) cell_opt_direct_lbfgs.inp OK ( 1.97 sec) cell_opt_bfgs_geo_opt_bfgs.inp OK ( 6.51 sec) cell_opt_bfgs_geo_opt_lbfgs.inp OK ( 5.13 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp OK ( 10.36 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp OK ( 7.90 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp OK ( 5.00 sec) cs_geo_opt_bfgs.inp OK ( 2.16 sec) cs_geo_opt_cg_2pnt.inp OK ( 2.06 sec) cs_geo_opt_cg_fit.inp OK ( 4.78 sec) cs_geo_opt_cg_gold.inp OK ( 4.19 sec) cs_geo_opt_lbfgs.inp OK ( 1.37 sec) cs_cell_opt_direct_bfgs.inp OK ( 2.60 sec) cs_cell_opt_direct_cg_2pnt.inp OK ( 2.87 sec) cs_cell_opt_direct_cg_gold.inp OK ( 7.10 sec) cs_cell_opt_direct_lbfgs.inp OK ( 1.95 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp OK ( 3.76 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp OK ( 3.79 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 ( 3.69 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp OK ( 3.55 sec) mc_cs_geo_opt_lbfgs.inp OK ( 2.37 sec) cell_sym_cubic.inp OK ( 5.65 sec) cell_sym_hexagonal.inp OK ( 6.58 sec) cell_sym_monoclinic.inp OK ( 6.50 sec) cell_sym_monoclinic_gamma_ab.inp OK ( 6.17 sec) cell_sym_none.inp OK ( 5.98 sec) cell_sym_orthorhombic.inp OK ( 5.96 sec) cell_sym_rhombohedral.inp OK ( 4.96 sec) cell_sym_tetragonal_ab.inp OK ( 5.71 sec) cell_sym_tetragonal_ac.inp OK ( 5.11 sec) cell_sym_tetragonal_bc.inp OK ( 5.00 sec) cell_sym_tetragonal.inp OK ( 6.04 sec) cell_sym_triclinic.inp OK ( 6.33 sec) cell_opt_constraint_none.inp OK ( 11.19 sec) cell_opt_constraint_xy.inp OK ( 13.16 sec) cell_opt_constraint_z.inp OK ( 10.43 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/Fist/regtest-opt (117 of 302) done in 218.12 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp OK ( 10.29 sec) 2H2O-BLOCKED-PURIFY-OFF.inp OK ( 8.51 sec) 2H2O-BLOCKED-PURIFY-FULL.inp OK ( 8.98 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp OK ( 9.29 sec) MD-1.inp OK ( 39.99 sec) MD-2_OT.inp OK ( 45.80 sec) MD-2_no_OT.inp OK ( 42.17 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-admm-4 (118 of 302) done in 165.03 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp OK ( 3.45 sec) multipole_dip_qu.dbg_f_real.inp OK ( 18.77 sec) multipole_dip_qu.dbg_f_rec.inp OK ( 7.06 sec) multipole_dipole.dbg_f.inp OK ( 3.79 sec) multipole_dipole.dbg_f_real.inp OK ( 3.42 sec) multipole_dipole.dbg_f_rec.inp OK ( 7.23 sec) multipole_quadrupole.dbg_f.inp OK ( 6.97 sec) multipole_quadrupole.dbg_f_real.inp OK ( 16.12 sec) multipole_quadrupole.dbg_f_rec.inp OK ( 10.69 sec) deca_ala_avg2.inp OK ( 2.11 sec) deca_ala_noavg.inp OK ( 1.75 sec) multipole_ch_dip.dbg_st.inp OK ( 5.33 sec) multipole_ch_dip_qu.dbg_st.inp OK ( 4.24 sec) multipole_ch_qu.dbg_st.inp OK ( 3.84 sec) multipole_charge.dbg_st.inp OK ( 1.46 sec) multipole_dip_qu.dbg_st.inp OK ( 4.11 sec) multipole_dipole.dbg_st.inp OK ( 5.27 sec) multipole_quadrupole.dbg_st.inp OK ( 7.29 sec) water_charge_no_array.inp OK ( 3.15 sec) water_charge_array.inp OK ( 3.20 sec) water_charge_no_array_ewald.inp OK ( 2.84 sec) water_charge_array_ewald.inp OK ( 2.44 sec) water_charge_no_array_pme.inp OK ( 3.65 sec) water_charge_array_pme.inp OK ( 3.75 sec) argon_atprop.inp OK ( 7.06 sec) water_atprop_spme.inp OK ( 4.95 sec) water_atprop_pme.inp OK ( 12.75 sec) water_atprop_ewald.inp OK ( 3.06 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/Fist/regtest-1-4 (119 of 302) done in 159.75 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/SE/regtest-2-1 H2O-MNDO.inp OK ( 1.07 sec) c2h4.inp OK ( 0.98 sec) ch2o.inp OK ( 1.10 sec) ch4.inp OK ( 1.14 sec) ch4-restart.inp OK ( 1.01 sec) h2o.inp OK ( 1.40 sec) h2o_lsd.inp OK ( 1.67 sec) h2op.inp OK ( 1.04 sec) hcn.inp OK ( 0.94 sec) hf.inp OK ( 1.68 sec) nh4.inp OK ( 1.22 sec) st.inp OK ( 2.42 sec) ch4-ot.inp OK ( 1.63 sec) h2o_lsd-ot.inp OK ( 15.08 sec) O-ROKS.inp OK ( 0.96 sec) O2-ROKS.inp OK ( 1.65 sec) NO2-ROKS.inp OK ( 1.73 sec) hf_z.inp OK ( 1.55 sec) h2o_meta.inp OK ( 7.30 sec) H2O-PDDG.inp OK ( 0.96 sec) b2h6_pm6.inp OK ( 1.48 sec) ch2o_pm6.inp OK ( 1.46 sec) hcn_pm6.inp OK ( 1.35 sec) md.inp OK ( 7.13 sec) O2-ROKS-PM6.inp OK ( 1.74 sec) hcl.inp OK ( 12.93 sec) hcl_ot.inp OK ( 38.08 sec) hcl_z.inp OK ( 12.57 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/SE/regtest-2-1 (120 of 302) done in 123.25 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-pao-4 H2_dist_0.7_pao.inp OK ( 17.83 sec) H2_dist_0.9_pao.inp OK ( 19.48 sec) H2_dist_1.2_pao.inp OK ( 16.94 sec) H2_dist_0.9_GP.inp OK ( 2.13 sec) H2_dist_0.9_NN.inp OK ( 6.00 sec) H2_dist_0.9_LAZY.inp OK ( 2.18 sec) H2_GP_pot_checkforces.inp OK ( 12.65 sec) H2_GP_overlap_checkforces.inp OK ( 10.54 sec) H2_GP_r12_checkforces.inp OK ( 11.40 sec) H2_LAZY_checkforces.inp OK ( 11.69 sec) H2_NN_r12_checkforces.inp OK ( 13.50 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-pao-4 (121 of 302) done in 124.33 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-gpw-1 Ar.inp OK ( 2.53 sec) NO2_lsd.inp OK ( 5.92 sec) Ar-2.inp OK ( 2.73 sec) Ar-3.inp OK ( 2.73 sec) H2O_tddfpt.inp OK ( 24.10 sec) H2O-tddfpt-saop.inp OK ( 59.21 sec) Ar-4.inp OK ( 4.13 sec) Ar-5.inp OK ( 2.59 sec) pyridine.inp OK ( 4.60 sec) Ar-12.inp OK ( 1.39 sec) Ar-6.inp OK ( 1.96 sec) Ar-7.inp OK ( 1.94 sec) Ar-8.inp OK ( 1.92 sec) Ar-9.inp OK ( 2.75 sec) Ar-10.inp OK ( 2.53 sec) Ar-11.inp OK ( 2.65 sec) Ar-13.inp OK ( 4.58 sec) K2.inp OK ( 4.78 sec) H2.inp OK ( 1.49 sec) H2O-geoopt.inp OK ( 4.74 sec) H2O-fixed.inp OK ( 4.36 sec) h2o_dip_berry.inp OK ( 2.10 sec) h2o_dip_iso.inp OK ( 2.07 sec) H2-inpp.inp OK ( 1.68 sec) vdW_PP_GRIMME.inp OK ( 1.79 sec) core_pp_1.inp OK ( 1.56 sec) core_pp_2.inp OK ( 1.72 sec) vdW_PP_GRIMME_p1.inp OK ( 1.10 sec) vdW_PP_GRIMME_p2.inp OK ( 2.22 sec) Ar-fine-1.inp OK ( 1.73 sec) H2O-none.inp OK ( 1.82 sec) H2O-noheader.inp OK ( 1.81 sec) h4.t1.inp OK ( 2.05 sec) h4.t2.inp OK ( 2.35 sec) h4.t3.inp OK ( 2.34 sec) h4.t4.inp OK ( 2.03 sec) h4.t5.inp OK ( 1.75 sec) h2.t1.inp OK ( 12.19 sec) h2.t2.inp OK ( 11.95 sec) Li2-0-SCF-PBE.inp OK ( 48.89 sec) Li2-1-nSCF-EV.inp OK ( 2.87 sec) Li2-2-nSCF-EV93.inp OK ( 3.05 sec) Li2-3-nSCF-EV93.inp OK ( 2.82 sec) Li2-4-nSCF-EV93.inp OK ( 3.31 sec) Ne_debug.inp OK ( 7.36 sec) ghost_md.inp OK ( 6.50 sec) hf.inp OK ( 1.50 sec) He_PBE.inp OK ( 2.75 sec) h2q.inp OK ( 1.26 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-gpw-1 (122 of 302) done in 278.18 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-lrigpw-2 2H2O_dpa_1.inp OK ( 18.06 sec) 2H2O_dpa_2.inp OK ( 18.35 sec) 2H2O_dpa_3.inp OK ( 20.17 sec) 2H2O_dpa_4.inp OK ( 17.17 sec) 2H2O_dpa_5.inp OK ( 27.99 sec) 2H2O_dpa_6.inp OK ( 27.71 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-lrigpw-2 (123 of 302) done in 129.46 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/SE/regtest-3-4 SiO2_lr_quad.inp OK ( 15.92 sec) Al2O3.inp OK ( 10.01 sec) gly_noangvel.inp OK ( 9.37 sec) Co_complex.inp OK ( 5.28 sec) N3_rp_md.inp OK ( 29.85 sec) N3_dp_md.inp OK ( 29.53 sec) N3_rp_dp_md.inp OK ( 27.60 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/SE/regtest-3-4 (124 of 302) done in 127.56 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-nmr-4 he-gapw-1.inp OK ( 2.99 sec) h2o-gapw-1.inp OK ( 7.58 sec) ch4-gapw-1.inp OK ( 6.54 sec) o2-gapw-uks-1.inp OK ( 17.24 sec) he-gapw-no-soft-1.inp OK ( 2.75 sec) c2h2_list-1.inp OK ( 9.40 sec) no_list-1.inp OK ( 12.80 sec) h2o-no2-selected-states-1.inp OK ( 11.84 sec) h2o-no2-selected-states-2.inp OK ( 16.32 sec) w2_3-selected-states-1.inp OK ( 8.34 sec) w2_3-selected-states-2.inp OK ( 5.22 sec) ch4-gapw-restart-1.inp OK ( 6.21 sec) o2-gapw-uks-restart-1.inp OK ( 16.22 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-nmr-4 (125 of 302) done in 123.45 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-kp-1 c_1.inp OK ( 38.54 sec) c_2.inp OK ( 61.69 sec) c_3.inp OK ( 45.74 sec) c_4.inp OK ( 42.52 sec) c_5.inp OK ( 27.34 sec) c_6.inp OK ( 28.55 sec) c_gapw.inp OK ( 44.97 sec) c_gapwxc.inp OK ( 46.18 sec) cn_1.inp OK ( 63.00 sec) c_dos.inp OK ( 55.60 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-kp-1 (126 of 302) done in 454.13 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-almo-md almo-md-full-scf.inp OK ( 36.31 sec) almo-md-full-x-then-scf.inp OK ( 52.72 sec) almo-md-no-aspc.inp OK ( 18.82 sec) xalmo-scf-md.inp OK ( 37.92 sec) almo-md.inp OK ( 22.17 sec) almo-md-wannier.inp OK ( 14.96 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-almo-md (127 of 302) done in 182.90 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-gw G0W0_H2O_PBE0.inp OK ( 6.79 sec) G0W0_H2O_PBE0_ADMM.inp OK ( 8.76 sec) evGW_H2O_PBE.inp OK ( 7.97 sec) evGW_H2O_PBE_Fermi_level_offset.inp OK ( 16.59 sec) evGW_OH_PBE.inp OK ( 11.27 sec) evGW_H2O_PBE_RI_HFX.inp OK ( 6.91 sec) G0W0_H2O_PBE_periodic.inp OK ( 23.98 sec) G0W0_H2O_PBE_pade.inp OK ( 5.49 sec) evGW_OH_PBE_svd.inp OK ( 12.40 sec) evGW_H2O_PBE_RI_HFX_svd.inp OK ( 6.82 sec) scGW0_H2O_PBE.inp OK ( 6.97 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-gw (128 of 302) done in 113.92 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QMMM/QS/regtest-cdft HeH-water-noconstraint.inp OK ( 13.62 sec) HeH-water-cdft-state-1.inp OK ( 24.68 sec) HeH-water-cdft-state-2.inp OK ( 19.99 sec) HeH-water-mixed-cdft-1.inp OK ( 9.18 sec) HeH-water-mixed-cdft-2.inp OK ( 12.39 sec) HeH-water-mixed-cdft-3.inp OK ( 20.42 sec) HeH-water-mixed-cdft-4.inp OK ( 31.09 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QMMM/QS/regtest-cdft (129 of 302) done in 131.36 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/Fist/regtest-15 metadyn1.inp OK ( 1.67 sec) metadyn2.inp OK ( 1.44 sec) metadyn3.inp OK ( 1.59 sec) metadyn4.inp OK ( 1.45 sec) metadyn5.inp OK ( 1.36 sec) metadyn6.inp OK ( 1.54 sec) metadyn7.inp OK ( 1.56 sec) metadyn8.inp OK ( 1.47 sec) fixed_points.inp OK ( 0.86 sec) mtd_test0.inp OK ( 12.57 sec) mtd_test0_hill.inp OK ( 12.51 sec) mtd_test0_cuthill.inp OK ( 12.27 sec) mtd_test0_hillslow.inp OK ( 12.00 sec) mtd_test0_cuthillslow.inp OK ( 12.21 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/Fist/regtest-15 (130 of 302) done in 74.51 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-hfx-ri H2O-hfx-coulomb.inp OK ( 15.47 sec) H2O-hfx-identity.inp OK ( 12.40 sec) H2O-hfx-periodic-ri-truncated.inp OK ( 43.87 sec) H2O-hybrid-b3lyp.inp OK ( 3.92 sec) CH-hfx-ri-mo.inp OK ( 4.04 sec) CH-hfx-ri-rho.inp OK ( 10.16 sec) CH3-ADMM.inp OK ( 16.42 sec) CH3-hfx-converged.inp OK ( 59.95 sec) Ne-hybrid-periodic-shortrange.inp OK ( 71.54 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-hfx-ri (131 of 302) done in 237.77 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/Fist/regtest-pol H2O-dimer-dangchang.inp OK ( 1.22 sec) H2OandI-dangchang.inp OK ( 43.01 sec) deca_cg.inp OK ( 1.75 sec) deca_sc.inp OK ( 2.30 sec) ethanol_cg.inp OK ( 1.04 sec) ethanol_sc.inp OK ( 1.31 sec) nacl_cg.inp OK ( 5.68 sec) nacl_sc.inp OK ( 8.50 sec) quartz_cg.inp OK ( 59.50 sec) quartz_sc.inp OK ( 54.34 sec) flibe.inp OK ( 1.30 sec) fli_small1.inp OK ( 0.87 sec) fli_small2.inp OK ( 0.85 sec) fli_small3.inp OK ( 0.84 sec) KCl.inp OK ( 9.72 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/Fist/regtest-pol (132 of 302) done in 192.24 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-ps-implicit-1-1 Ar_periodic.inp OK ( 17.29 sec) Ar_mixed_periodic_aa_planar.inp OK ( 21.35 sec) Ar_mixed_cuboidal.inp OK ( 33.70 sec) Ar_mixed_cylindrical.inp OK ( 32.43 sec) Ar_neumann_x_periodic_yz.inp OK ( 5.17 sec) Ar_neumann_z_periodic_xy.inp OK ( 5.04 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp OK ( 11.17 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-ps-implicit-1-1 (133 of 302) done in 126.15 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/SE/regtest H2O-MNDO.inp OK ( 1.11 sec) c2h4.inp OK ( 0.95 sec) ch2o.inp OK ( 1.14 sec) ch4.inp OK ( 1.03 sec) ch4-restart.inp OK ( 0.90 sec) h2o.inp OK ( 1.34 sec) h2o_lsd.inp OK ( 1.66 sec) h2op.inp OK ( 1.11 sec) hcn.inp OK ( 1.01 sec) hf.inp OK ( 1.47 sec) nh4.inp OK ( 1.15 sec) st.inp OK ( 2.37 sec) ch4-ot.inp OK ( 1.67 sec) h2o_lsd-ot.inp OK ( 15.15 sec) O-ROKS.inp OK ( 1.06 sec) O2-ROKS.inp OK ( 1.56 sec) NO2-ROKS.inp OK ( 1.70 sec) c2h4_rm1.inp OK ( 0.98 sec) h2op_2.inp OK ( 3.07 sec) h2po4.inp OK ( 9.76 sec) geom.inp OK ( 14.06 sec) b2h6_pm6.inp OK ( 1.36 sec) ch2o_pm6.inp OK ( 1.35 sec) hcn_pm6.inp OK ( 1.34 sec) H2O-MNDOD.inp OK ( 1.97 sec) hcl.inp OK ( 1.17 sec) brcl.inp OK ( 1.11 sec) sih_x.inp OK ( 1.08 sec) sih_y.inp OK ( 1.04 sec) tio.inp OK ( 1.09 sec) tio_noheader.inp OK ( 1.29 sec) H2O-MNDO-si.inp OK ( 0.93 sec) H2O-MNDO-si-nc.inp OK ( 1.01 sec) h2o_gks.inp OK ( 0.94 sec) h2o_gks_p.inp OK ( 4.12 sec) h2o_gks_e.inp OK ( 4.00 sec) ice-ewald-mol.inp OK ( 2.31 sec) ice-ewald-nomol.inp OK ( 2.43 sec) ice-ewald-r_cut.inp OK ( 2.28 sec) dimer_atprop.inp OK ( 4.04 sec) h2o_vib.inp OK ( 8.35 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/SE/regtest (134 of 302) done in 107.47 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-nmr-1 H2O-NMR-1.inp OK ( 7.84 sec) H2O-NMR-1_rst.inp OK ( 6.33 sec) H2O-NMR-2.inp OK ( 7.90 sec) H2O-NMR-3.inp OK ( 8.22 sec) H2O-NMR-4.inp OK ( 8.53 sec) H2O-NMR-5.inp OK ( 7.61 sec) H2O-NMR-6.inp OK ( 8.23 sec) H2O-NMR-7.inp OK ( 7.45 sec) H2O-NMR-8.inp OK ( 7.94 sec) H2O-NMR-9.inp OK ( 7.37 sec) H2O-NMR-10.inp OK ( 7.80 sec) H2O-NMR-11.inp OK ( 7.57 sec) H2O-NMR-12.inp OK ( 7.49 sec) H2O-NMR-1-postene.inp OK ( 7.24 sec) H2O-NMR-1-postgeo.inp OK ( 27.07 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-nmr-1 (135 of 302) done in 134.60 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-epr-1 NO2-EPR-1.inp OK ( 23.98 sec) NO2-EPR-2.inp OK ( 31.73 sec) NO2-EPR-3.inp OK ( 27.34 sec) NO2-EPR-keys-1.inp OK ( 22.40 sec) H2Om.inp OK ( 15.79 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-epr-1 (136 of 302) done in 121.24 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp OK ( 5.38 sec) dftd3_t5.inp OK ( 4.99 sec) dftd3_t6.inp OK ( 9.85 sec) dftd3_t7.inp OK ( 9.89 sec) dftd3_t8.inp OK ( 14.18 sec) dftd3_t9.inp OK ( 5.51 sec) dftd3_t10.inp OK ( 6.06 sec) dftd3_t11.inp OK ( 9.78 sec) dftd3_t12.inp OK ( 5.25 sec) dftd3_t13.inp OK ( 2.43 sec) dftd3_t14.inp OK ( 2.38 sec) dftd3_t15.inp OK ( 2.09 sec) dftd3_t16.inp OK ( 5.54 sec) argon-vdW-DF1.inp OK ( 4.46 sec) argon-vdW-DF2.inp OK ( 4.50 sec) argon-vdW-DF-cx.inp OK ( 4.57 sec) argon-vdW-DF1-C09.inp OK ( 4.43 sec) argon-vdW-DF-optB88.inp OK ( 8.58 sec) argon-vdW-DF-optPBE.inp OK ( 8.23 sec) argon-vdW-DF2-b86r.inp OK ( 4.67 sec) argon-vdW-DF-cx0p.inp OK ( 17.82 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-dft-vdw-corr-2 (137 of 302) done in 140.60 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-dft-vdw-corr-3 argon05.inp OK ( 21.63 sec) argon06.inp OK ( 13.19 sec) argon07.inp OK ( 36.45 sec) argon08.inp OK ( 38.89 sec) argon09.inp OK ( 18.79 sec) argon10.inp OK ( 23.11 sec) argon11.inp OK ( 39.07 sec) argon12.inp OK ( 50.06 sec) argon13.inp OK ( 16.03 sec) argon14.inp OK ( 6.53 sec) argon-beef.inp OK ( 38.85 sec) dftd3bj_t1.inp OK ( 1.79 sec) dftd3bj_t2.inp OK ( 5.35 sec) dftd3bj_t3.inp OK ( 14.42 sec) dftd3bj_t4.inp OK ( 10.41 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-dft-vdw-corr-3 (138 of 302) done in 334.56 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-ot-1 H2O.inp OK ( 4.39 sec) H2O-print.inp OK ( 9.34 sec) H2O-OT-1.inp OK ( 4.92 sec) H2O-OT-2.inp OK ( 4.63 sec) H2O-OT-3.inp OK ( 13.22 sec) H2O-OT-4.inp OK ( 3.04 sec) H2O-OT-5.inp OK ( 2.20 sec) H2O-OT-6.inp OK ( 6.40 sec) H2-1.inp OK ( 4.15 sec) H2-2.inp OK ( 4.06 sec) H2-3.inp OK ( 4.05 sec) Ar-14.inp OK ( 1.52 sec) Ar-15.inp OK ( 1.96 sec) Ar-16.inp OK ( 1.55 sec) Ar-17.inp OK ( 1.87 sec) Ar-18.inp OK ( 1.66 sec) Ar-19.inp OK ( 1.81 sec) Ar-20.inp OK ( 1.55 sec) Ar-21.inp OK ( 1.80 sec) H2O-7.inp OK ( 1.81 sec) H2O-8.inp OK ( 4.37 sec) H2O-9.inp OK ( 3.24 sec) H2O-10.inp OK ( 3.46 sec) H2O-OT-ASPC-1.inp OK ( 7.23 sec) H2O-OT-ASPC-2.inp OK ( 5.90 sec) H2O-OT-ASPC-3.inp OK ( 7.99 sec) H2O-OT-ASPC-4.inp OK ( 7.93 sec) H2O-OT-ASPC-5.inp OK ( 4.69 sec) H2O-OT-ASPC-6.inp OK ( 4.30 sec) H2O-bs_input.inp OK ( 4.03 sec) H2O-broyden-1.inp OK ( 7.36 sec) H2O-broyden-2.inp OK ( 7.44 sec) H2O-inverse_up.inp OK ( 6.37 sec) H2O-magnetic.inp OK ( 3.19 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-ot-1 (139 of 302) done in 153.44 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/xTB/regtest-3 NdF3.inp OK ( 1.29 sec) h2o_rtp.inp OK ( 13.91 sec) h2o_emd.inp OK ( 8.95 sec) si8_wan.inp OK ( 6.15 sec) si_kp.inp OK ( 9.41 sec) tmol.inp OK ( 2.41 sec) ch2o.inp OK ( 1.36 sec) ch2o_print.inp OK ( 1.49 sec) ch2o_cube.inp OK ( 2.91 sec) ch2o_dens.inp OK ( 3.37 sec) ch2o_loc.inp OK ( 3.24 sec) ch2o_mos.inp OK ( 2.06 sec) si_print.inp OK ( 9.32 sec) si_band.inp OK ( 6.93 sec) H2O-geo-pdos.inp OK ( 1.32 sec) graphite-stm.inp OK ( 26.61 sec) si_dos.inp OK ( 7.72 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/xTB/regtest-3 (140 of 302) done in 108.43 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-lrigpw H2He_tz2p_lri.inp OK ( 19.02 sec) H2_tz2p_lri_diag.inp OK ( 6.20 sec) H2_tz2p_lri_ot.inp OK ( 5.70 sec) O2_opt_lribas.inp OK ( 10.26 sec) O2_opt_lribas_contract.inp OK ( 10.55 sec) O2_debug_ints.inp OK ( 23.28 sec) H2O_lri_stress.inp OK ( 6.70 sec) H2O_lri_inv_autoselect.inp OK ( 3.42 sec) H2O_lri_shg.inp OK ( 7.03 sec) H2O_lri_molopt.inp OK ( 20.49 sec) H2O_lri_ppl.inp OK ( 18.59 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-lrigpw (141 of 302) done in 131.24 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/Fist/regtest-6 NaCl_fe.inp OK ( 9.37 sec) water_3_ddist.inp OK ( 3.11 sec) JAC_distr.inp OK ( 35.04 sec) H2O-32_PME_distr.inp OK ( 1.61 sec) cf_genpot.inp OK ( 1.10 sec) Si_tersoff_rcut.inp OK ( 5.57 sec) Si_tersoff.inp OK ( 1.78 sec) Si_tersoff_2.inp OK ( 6.11 sec) Si_tersoff_3.inp OK ( 2.58 sec) C_tersoff.inp OK ( 1.78 sec) SiH_tersoff.inp OK ( 1.00 sec) ethene_colv1_g.inp OK ( 2.21 sec) ethene_colv2_g.inp OK ( 2.39 sec) nh3-meta-1_g.inp OK ( 2.17 sec) water_3_ddist_g.inp OK ( 3.11 sec) water_3_dist_g.inp OK ( 2.90 sec) water_3_dist_centers.inp OK ( 2.98 sec) water_3_dist_centers2.inp OK ( 2.92 sec) water_3_dist_centers3.inp OK ( 2.92 sec) cubane_15.inp OK ( 2.02 sec) cubane_0.inp OK ( 2.05 sec) cf_genpot_debug.inp OK ( 1.30 sec) uo2_buckmorse_nve.inp OK ( 4.25 sec) water_3_dist_xyz.inp OK ( 3.14 sec) argon_ext.inp OK ( 1.95 sec) extern_pot-test-01.inp OK ( 1.03 sec) extern_pot-test-02.inp OK ( 0.99 sec) extern_pot-test-03.inp OK ( 0.94 sec) siepmann_sprik_top.inp OK ( 2.45 sec) siepmann_sprik_fcc.inp OK ( 2.39 sec) siepmann_sprik_OH.inp OK ( 2.79 sec) siepmann_sprik_H3O.inp OK ( 2.67 sec) siepmann_sprik_O.inp OK ( 2.92 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/Fist/regtest-6 (142 of 302) done in 121.57 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/Fist/regtest-5 JAC.inp OK ( 30.94 sec) JAC_us.inp OK ( 32.13 sec) JAC_gen.inp OK ( 31.49 sec) arginine.inp OK ( 1.44 sec) arginine0.inp OK ( 1.49 sec) arginine_crossC.inp OK ( 1.41 sec) water_reord.inp OK ( 3.06 sec) phenobenz.inp OK ( 1.53 sec) liquid.inp OK ( 4.62 sec) wat125.inp OK ( 2.23 sec) wat125_Tanneal.inp OK ( 2.17 sec) wat125_Tanneal_restart.inp OK ( 2.20 sec) argon_GENPOT.inp OK ( 2.26 sec) H2O-1-GENPOT.inp OK ( 1.19 sec) H2O-1-GENPOT-2.inp OK ( 1.07 sec) argon_GENPOT_fcc-ql.inp OK ( 1.94 sec) H2OFe-5_75.inp OK ( 4.07 sec) acn-2.inp OK ( 3.22 sec) H2OFe-5_75-2.inp OK ( 3.42 sec) I3.inp OK ( 1.43 sec) water_tip4p.inp OK ( 3.05 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/Fist/regtest-5 (143 of 302) done in 136.36 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp OK ( 18.81 sec) h2o_pbe0_admm-none_mom_s1.inp OK ( 17.79 sec) h2o_pbe0_admm-none_mom_s2.inp OK ( 24.64 sec) h2o_pbe0_admm-none_t1.inp OK ( 17.97 sec) h2o_pbe0_admm-none_mom_t2.inp OK ( 23.75 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-mom-2 (144 of 302) done in 102.97 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp OK ( 18.09 sec) Ar_mixed_periodic_cuboidal.inp OK ( 20.97 sec) Ar_mixed_periodic_cylindrical.inp OK ( 21.19 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp OK ( 4.60 sec) Ar_neumann.inp OK ( 35.72 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-ps-implicit-1-2 (145 of 302) done in 100.57 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-hybrid-4 H2_PW_HFX.inp OK ( 4.79 sec) CH4-PBE0_TC.inp OK ( 13.94 sec) CH3-PBE0_TC.inp OK ( 14.42 sec) CH3-PBE0_TC_LRC.inp OK ( 20.91 sec) CH4-PBE0_TC_LRC.inp OK ( 17.94 sec) farming-1.inp OK ( 27.80 sec) Ne_hybrid-rcam-b3lyp_tc.inp OK ( 3.79 sec) Ne-periodic-shortrange.inp OK ( 25.45 sec) wB97X-V.inp OK ( 9.22 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-hybrid-4 (146 of 302) done in 138.24 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp OK ( 15.47 sec) CH3-BP-MO_NO_DIAG.inp OK ( 14.64 sec) CH3-BP-NONE.inp OK ( 14.58 sec) CH3-BP-NONE_OT_OFF.inp OK ( 18.05 sec) CH3-BP-NO_CORR_GPW.inp OK ( 11.05 sec) CH3-BP-NO_CORR_GAPW.inp OK ( 18.29 sec) H2O-admm-emd.inp OK ( 12.34 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-admm-1 (147 of 302) done in 104.43 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-gapw-3 CO.inp OK ( 9.27 sec) CO_xastpxhh.inp OK ( 24.93 sec) CO_xastpval.inp OK ( 2.56 sec) CO_xastpxhh_loclist.inp OK ( 6.06 sec) CO_xes_core1homo0.inp OK ( 13.47 sec) CO_xes_core0.5.inp OK ( 23.13 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-gapw-3 (148 of 302) done in 79.42 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/Fist/regtest-5-vib wat_freq.inp OK ( 1.15 sec) wat_freq_norot.inp OK ( 1.08 sec) wat_freq_freeze.inp OK ( 1.01 sec) wat_mode_sel.inp OK ( 1.05 sec) wat_mode_sel_range.inp OK ( 1.04 sec) wat_md_vib_init.inp OK ( 1.01 sec) ethene-vib-mode-sel-int.inp OK ( 1.76 sec) N3dye_geoopt.inp OK ( 31.99 sec) N3dye_vib_bfgs.inp OK ( 7.39 sec) N3dye_vib_bfgs2.inp OK ( 3.33 sec) N3dye_vib_inv_atoms.inp OK ( 3.62 sec) N3dye_vib_restart_vec3.inp OK ( 3.54 sec) N3dye_vib_restart_vec2.inp OK ( 1.51 sec) N3dye_vib_restart_vec.inp OK ( 3.62 sec) N3dye_vib_restart_vec4.inp OK ( 1.47 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/Fist/regtest-5-vib (149 of 302) done in 64.56 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp OK ( 10.90 sec) CH4-BP-CAUCHY_SUBSPACE.inp OK ( 9.50 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp OK ( 10.82 sec) CH4-BP-CAUCHY.inp OK ( 10.20 sec) CH4-BP-CAUCHY_OT_OFF.inp OK ( 10.81 sec) H2+-BLOCKED-PURIFY-OFF.inp OK ( 11.43 sec) H2+-BLOCKED-PURIFY-FULL.inp OK ( 11.88 sec) admm_dbcsr_thread_dist.inp OK ( 27.10 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-admm-3 (150 of 302) done in 102.64 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp OK ( 65.98 sec) H2O_mixed_periodic_cylindrical.inp OK ( 29.86 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-ps-implicit-2-3 (151 of 302) done in 95.84 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-kind ch2o_1.inp OK ( 2.60 sec) ch2o_2.inp OK ( 2.69 sec) ch2o_3.inp OK ( 2.64 sec) ch2o_4.inp OK ( 2.62 sec) ch2o_5.inp OK ( 2.61 sec) ch2o_6.inp OK ( 2.64 sec) ch2o_7.inp OK ( 2.69 sec) ch2o_8.inp OK ( 2.44 sec) ch2o_9.inp OK ( 2.36 sec) H2_upf.inp OK ( 18.34 sec) H2O_upf.inp OK ( 31.77 sec) CH2O_upf.inp OK ( 40.77 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-kind (152 of 302) done in 114.16 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp OK ( 15.30 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp OK ( 17.26 sec) CH3-BP-CAUCHY.inp OK ( 15.02 sec) CH3-BP-CAUCHY_OT_OFF.inp OK ( 17.29 sec) CH4-BP-MO_DIAG.inp OK ( 9.81 sec) CH4-BP-MO_NO_DIAG.inp OK ( 9.92 sec) CH4-BP-NONE.inp OK ( 10.00 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-admm-2 (153 of 302) done in 94.61 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-admm-dm CH3-BP-McWeeny.inp OK ( 16.78 sec) CH3-BP-NONE_DM.inp OK ( 15.66 sec) CH3-BP-NONE_DM_OT_OFF.inp OK ( 18.97 sec) CH4-BP-NONE_DM.inp OK ( 9.85 sec) CH4-BP-NONE_DM_OT_OFF.inp OK ( 10.64 sec) 2H2O-BLOCKED-NONE_DM.inp OK ( 10.35 sec) H2+-BLOCKED-NONE_DM.inp OK ( 11.64 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-admm-dm (154 of 302) done in 93.90 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-pexsi test_pexsi_md.inp OK ( 15.19 sec) test_pexsi.inp OK ( 9.66 sec) test_entropic_pexsi.inp OK ( 23.31 sec) rho_mixing_pexsi.inp OK ( 39.19 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-pexsi (155 of 302) done in 87.35 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-dcdr h2o_apt.inp OK ( 8.41 sec) h2o_apt_loc.inp OK ( 9.63 sec) h2o_apt_pbc.inp OK ( 14.86 sec) h2o_apt_pbc_loc.inp OK ( 15.58 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-dcdr (156 of 302) done in 48.47 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-sparsity Ar-ref-1.inp OK ( 4.05 sec) Ar-ref-2.inp OK ( 4.52 sec) Ar-ref-3.inp OK ( 16.63 sec) Ar-ref-4.inp OK ( 19.30 sec) Ar-ref-5.inp OK ( 8.45 sec) Ar-ref-6.inp OK ( 8.94 sec) Ar-ref-7.inp OK ( 9.12 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-sparsity (157 of 302) done in 71.01 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-almo-1 almo-x.inp OK ( 9.41 sec) almo-guess.inp OK ( 23.50 sec) almo-scf.inp OK ( 25.26 sec) almo-d.inp OK ( 36.61 sec) almo-fullx.inp OK ( 12.10 sec) almo-fullx-then-scf.inp OK ( 18.78 sec) almo-then-wannier.inp OK ( 12.71 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-almo-1 (158 of 302) done in 138.36 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/SE/regtest-4 4ring1.inp OK ( 6.87 sec) 4ring2.inp OK ( 6.81 sec) 5ring1.inp OK ( 6.43 sec) 5ring2.inp OK ( 6.36 sec) 5ring3.inp OK ( 6.34 sec) 6ring1.inp OK ( 6.32 sec) 6ring2.inp OK ( 5.78 sec) 6ring3.inp OK ( 6.62 sec) 6ring4.inp OK ( 6.30 sec) 6ring5.inp OK ( 5.78 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/SE/regtest-4 (159 of 302) done in 63.63 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-ot-2 N3-1.inp OK ( 1.94 sec) N3-2.inp OK ( 5.52 sec) N3-3.inp OK ( 6.25 sec) N3-4.inp OK ( 6.91 sec) N3-5.inp OK ( 9.74 sec) N3-6.inp OK ( 6.17 sec) N3-7.inp OK ( 6.66 sec) N3-8.inp OK ( 5.07 sec) N3-9.inp OK ( 4.63 sec) N3-10.inp OK ( 3.60 sec) H2O-sic-ad-1.inp OK ( 2.37 sec) H2O-sic-ad-2.inp OK ( 2.80 sec) H-1.inp OK ( 1.71 sec) H-2.inp OK ( 1.53 sec) H2O-1.inp OK ( 1.77 sec) H2O.inp OK ( 4.22 sec) H2O-dist-1.inp OK ( 2.63 sec) H2O-dist-2.inp OK ( 2.42 sec) H2O-dist-3.inp OK ( 2.93 sec) H2O-dist-4.inp OK ( 2.53 sec) H2O-dist-8.inp OK ( 1.36 sec) H2_trip.inp OK ( 2.44 sec) C-sic-1.inp OK ( 4.70 sec) C-sic-2.inp OK ( 3.45 sec) C_ot.inp OK ( 2.20 sec) C_fermi.inp OK ( 1.93 sec) Al_fermi.inp OK ( 9.88 sec) H2O-plan-2.inp OK ( 4.48 sec) H2O-plan-3.inp OK ( 4.90 sec) H2O-broy.inp OK ( 2.38 sec) H2O-dist-17.inp OK ( 1.50 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-ot-2 (160 of 302) done in 120.64 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-polar h2o_LRraman.inp OK ( 2.31 sec) h2o_LRraman_loc.inp OK ( 28.87 sec) h2o_LRraman_noort.inp OK ( 13.84 sec) H2O_md_polar.inp OK ( 40.32 sec) xTB_LRraman.inp OK ( 1.24 sec) xTB_LRraman_loc.inp OK ( 1.22 sec) h2o_LRraman_LRI.inp OK ( 4.79 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-polar (161 of 302) done in 92.59 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp OK ( 13.78 sec) H2O-hybrid-b3lyp_shortcut.inp OK ( 7.57 sec) H2O-hybrid-pbe0_shortcut.inp OK ( 8.41 sec) Li-hybrid-rcam-b3lyp.inp OK ( 14.40 sec) Ne-hybrid-rcam-b3lyp.inp OK ( 5.55 sec) Li-hybrid-MCY3.inp OK ( 19.59 sec) Ne-hybrid-MCY3.inp OK ( 7.65 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-hybrid-3 (162 of 302) done in 76.95 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp OK ( 1.27 sec) UO2-2x2x2-coord-scaled-3.inp OK ( 1.21 sec) UO2-2x2x2-binary_restart-1.inp OK ( 1.59 sec) UO2-2x2x2-binary_restart-2.inp OK ( 1.55 sec) UO2-2x2x2-binary_restart-3.inp OK ( 1.83 sec) UO2-2x2x2-binary_restart-4.inp OK ( 1.72 sec) UO2-2x2x2-binary_restart-cs-1.inp OK ( 1.67 sec) UO2-2x2x2-binary_restart-cs-2.inp OK ( 1.84 sec) UO2-2x2x2-binary_restart-cs-3.inp OK ( 1.85 sec) UO2-2x2x2-binary_restart-cs-4.inp OK ( 1.96 sec) UO2-2x2x2-binary_restart-scaled-1.inp OK ( 1.63 sec) UO2-2x2x2-binary_restart-scaled-2.inp OK ( 1.59 sec) UO2-2x2x2-binary_restart-scaled-3.inp OK ( 1.56 sec) UO2-2x2x2-binary_restart-scaled-4.inp OK ( 1.79 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp OK ( 1.73 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp OK ( 1.97 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp OK ( 1.97 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp OK ( 2.02 sec) UO2-switch2binary_restart-1.inp OK ( 1.87 sec) UO2-switch2binary_restart-2.inp OK ( 1.84 sec) UO2-switch2binary_restart-3.inp OK ( 1.79 sec) UO2-2x2x2-binary_restart-cs-5.inp OK ( 2.12 sec) UO2-2x2x2-binary_restart-cs-6.inp OK ( 2.03 sec) UO2-2x2x2-binary_restart-cs-7.inp OK ( 3.14 sec) UO2-2x2x2-binary_restart-cs-8.inp OK ( 3.23 sec) UO2-2x2x2-non-harm-cs.inp OK ( 4.15 sec) UO2-2x2x2-genpot_units.inp OK ( 1.76 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp OK ( 1.54 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp OK ( 2.31 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp OK ( 1.96 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp OK ( 3.08 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp OK ( 1.61 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp OK ( 2.00 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp OK ( 1.76 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp OK ( 3.09 sec) UO2-2x2x2-cascade-1.inp OK ( 5.06 sec) UO2-2x2x2-nocs2cs-nve-1.inp OK ( 1.65 sec) UO2-2x2x2-nocs2cs-nve-2.inp OK ( 1.95 sec) UO2-2x2x2-nocs2cs-nve-3.inp OK ( 1.71 sec) UO2-2x2x2-nocs2cs-nvt-1.inp OK ( 1.44 sec) UO2-2x2x2-nocs2cs-nvt-2.inp OK ( 1.92 sec) UO2-2x2x2-nocs2cs-nvt-3.inp OK ( 1.63 sec) UO2-2x2x2-nocs2cs-npt-1.inp OK ( 1.83 sec) UO2-2x2x2-nocs2cs-npt-2.inp OK ( 1.88 sec) UO2-2x2x2-nocs2cs-npt-3.inp OK ( 1.56 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp OK ( 1.51 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp OK ( 1.84 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp OK ( 1.66 sec) UO2-2x2x2-geo_opt-bfgs.inp OK ( 2.03 sec) UO2-2x2x2-geo_opt-cg.inp OK ( 1.42 sec) UO2-2x2x2-geo_opt-lbfgs.inp OK ( 1.46 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp OK ( 3.00 sec) UO2-2x2x2-cs-geo_opt-cg.inp OK ( 1.48 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp OK ( 1.54 sec) UO2-4x4x4-fixd.inp OK ( 4.46 sec) UO2-4x4x4-cs-fixd.inp OK ( 5.32 sec) UO2-4x4x4-cs-fixd-restart.inp OK ( 4.78 sec) UO2-4x4x4-cs-fixd-nvt.inp OK ( 6.08 sec) UO2-4x4x4-cs-fixd-npt.inp OK ( 4.73 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/Fist/regtest-7-2 (163 of 302) done in 131.98 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp OK ( 1.99 sec) H2O-32-dftb-ls-8.inp OK ( 1.96 sec) H2O-32-dftb-trs4-dyn.inp OK ( 1.72 sec) H2_curvy-1.inp OK ( 6.46 sec) H2_curvy-2.inp OK ( 16.34 sec) H2_curvy-3.inp OK ( 7.02 sec) H2O-chebyshev-01.inp OK ( 4.24 sec) H2O-ewindow-01.inp OK ( 16.61 sec) H2O-dft-ecube.inp OK ( 12.77 sec) H2O-dipole.inp OK ( 9.20 sec) H2O-restart-write.inp OK ( 9.18 sec) H2O-restart-read.inp OK ( 4.64 sec) H2O-restart-read-curvy.inp OK ( 5.99 sec) H2O-curvy-prop.inp OK ( 10.80 sec) H2O-dftb-tc2-1.inp OK ( 1.72 sec) H2O-dftb-tc2-2.inp OK ( 1.88 sec) ch4_DIIS-TRS4.inp OK ( 3.74 sec) cho_DIIS-TRS4.inp OK ( 4.43 sec) C_TRS4.inp OK ( 98.18 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-dm-ls-scf-3 (164 of 302) done in 218.88 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-hfx-block H2-block-01.inp OK ( 42.31 sec) H2-block-02.inp OK ( 43.23 sec) H2-block-03.inp OK ( 41.43 sec) H2-block-04.inp OK ( 45.83 sec) H2-block-05.inp OK ( 9.55 sec) H2-block-06.inp OK ( 108.31 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-hfx-block (165 of 302) done in 290.65 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-md-extrap extrap-1.inp OK ( 4.48 sec) extrap-2.inp OK ( 4.93 sec) extrap-3.inp OK ( 4.66 sec) extrap-4.inp OK ( 5.17 sec) extrap-5.inp OK ( 4.37 sec) extrap-6.inp OK ( 4.32 sec) extrap-7.inp OK ( 5.04 sec) extrap-8.inp OK ( 3.85 sec) extrap-9.inp OK ( 5.12 sec) extrap-10.inp OK ( 4.57 sec) extrap-1-far.inp OK ( 3.98 sec) extrap-2-far.inp OK ( 4.14 sec) extrap-3-far.inp OK ( 4.27 sec) extrap-4-far.inp OK ( 4.35 sec) extrap-5-far.inp OK ( 4.19 sec) extrap-6-far.inp OK ( 4.34 sec) extrap-7-far.inp OK ( 4.85 sec) extrap-8-far.inp OK ( 4.23 sec) extrap-9-far.inp OK ( 5.24 sec) extrap-10-far.inp OK ( 4.12 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-md-extrap (166 of 302) done in 90.21 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-rtp-2 H2-emd_CN.inp OK ( 3.82 sec) H2-emd_EM.inp OK ( 5.07 sec) H2-emd_ETRS_PADE.inp OK ( 4.19 sec) H2-rtp_CN.inp OK ( 4.07 sec) H2-rtp_ETRS_PADE.inp OK ( 3.63 sec) H2-emd_restart.inp OK ( 4.27 sec) H2-emd_restart-1.inp OK ( 2.36 sec) H2-rtp_restart.inp OK ( 3.76 sec) H2-rtp_restart-1.inp OK ( 1.99 sec) H2-rtp-efield.inp OK ( 5.66 sec) H2-emd-efield.inp OK ( 7.08 sec) H2-emd-efield-ramp.inp OK ( 6.71 sec) H2-emd-efield-custom.inp OK ( 6.61 sec) H2-rtp_ETRS_ARNOLDI.inp OK ( 3.79 sec) H2-emd_ETRS_ARNOLDI.inp OK ( 11.26 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-rtp-2 (167 of 302) done in 74.26 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp OK ( 1.68 sec) H2O-qmmm-gauss-14-geep-3.inp OK ( 1.56 sec) H2O-qmmm-gauss-14-geep-4.inp OK ( 1.60 sec) H2O-qmmm-gauss-14-geep-5.inp OK ( 1.71 sec) H2O-qmmm-gauss-14-geep-6.inp OK ( 1.57 sec) H2O-qmmm-gauss-14-geep-7.inp OK ( 1.62 sec) H2O-qmmm-gauss-14-geep-8.inp OK ( 1.66 sec) H2O-qmmm-gauss-14-geep-9.inp OK ( 1.62 sec) H2O-qmmm-gauss-14-geep-10.inp OK ( 1.63 sec) H2O-qmmm-gauss-14-geep-11.inp OK ( 1.69 sec) H2O-qmmm-gauss-14-geep-12.inp OK ( 1.70 sec) H2O-qmmm-gauss-14-geep-13.inp OK ( 1.79 sec) H2O-qmmm-gauss-14-geep-14.inp OK ( 2.11 sec) H2O-qmmm-gauss-14-geep-15.inp OK ( 4.37 sec) H2O-qmmm-gauss-14-geep-16.inp OK ( 4.27 sec) H2O-qmmm-gauss-14-geep-17.inp OK ( 4.69 sec) H2O-qmmm-gauss-14-geep-18.inp OK ( 5.61 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QMMM/QS/regtest-2-erf (168 of 302) done in 40.88 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-gpw-2-2 H2O-meta_kinds.inp OK ( 12.04 sec) H2O-meta.inp OK ( 12.29 sec) H2O-meta_res0.inp OK ( 5.61 sec) H2O-meta_res1.inp OK ( 3.78 sec) H2O-meta_res2.inp OK ( 7.91 sec) H2O-meta_res3.inp OK ( 8.03 sec) H2O-tpss.inp OK ( 6.74 sec) H2O-tpss_new.inp OK ( 6.18 sec) farming.inp OK ( 9.41 sec) H2O-meta_coord.inp OK ( 12.32 sec) H2O-meta_coord_1.inp OK ( 7.44 sec) H2O-meta_coord_2.inp OK ( 7.93 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-gpw-2-2 (169 of 302) done in 99.70 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/LIBTEST test_01.inp OK ( 13.93 sec) test_02.inp OK ( 4.03 sec) test_pw.inp OK ( 1.35 sec) test_pw_02.inp OK ( 0.93 sec) test_pw_03.inp OK ( 0.87 sec) test_pw_04.inp OK ( 2.91 sec) test_pw_05.inp OK ( 0.87 sec) test_cp_fm_gemm_01.inp OK ( 0.91 sec) test_cp_fm_gemm_02.inp OK ( 1.70 sec) eig.inp OK ( 0.95 sec) dbcsr_mm_blas.inp OK ( 0.92 sec) dbcsr_multistack.inp OK ( 1.13 sec) dbcsr_types.inp OK ( 1.12 sec) dbcsr_blocks_01.inp OK ( 1.23 sec) dbcsr_blocks_02.inp OK ( 1.25 sec) dbcsr_blocks_03.inp OK ( 1.19 sec) dbcsr_blocks_04.inp OK ( 1.25 sec) dbcsr_blocks_05.inp OK ( 1.22 sec) dbcsr_types_01.inp OK ( 1.12 sec) dbcsr_types_02.inp OK ( 1.18 sec) dbcsr_types_03.inp OK ( 1.12 sec) dbcsr_types_04.inp OK ( 1.13 sec) dbcsr_types_05.inp OK ( 1.09 sec) dbcsr_io_1.inp OK ( 0.98 sec) dbcsr_order_N.inp OK ( 10.82 sec) test_eri_mme_accuracy.inp OK ( 7.78 sec) test_eri_mme_accuracy_longrange.inp OK ( 7.83 sec) test_eri_mme_accuracy_yukawa.inp OK ( 8.40 sec) test_eri_mme_performance.inp OK ( 10.39 sec) test_minimax.inp OK ( 1.97 sec) test_shg_integrals_01.inp OK ( 12.91 sec) test_shg_integrals_02.inp OK ( 2.50 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/LIBTEST (170 of 302) done in 107.00 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-hfx-stress ch3-admm.inp OK ( 22.17 sec) ch3.inp OK ( 27.54 sec) ch4-admm.inp OK ( 25.26 sec) h2o.inp OK ( 18.13 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-hfx-stress (171 of 302) done in 93.11 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/Fist/regtest-3 silicon_cluster.inp OK ( 1.02 sec) silicon_cluster_2.inp OK ( 1.37 sec) silicon_cluster_3.inp OK ( 1.13 sec) silicon_cluster_4.inp OK ( 1.83 sec) silicon_cluster_5.inp OK ( 1.19 sec) silicon_cluster_6.inp OK ( 1.37 sec) al2o3.inp OK ( 6.77 sec) al2o3-res.inp OK ( 10.12 sec) nh3_4x6.inp OK ( 1.70 sec) nh3_4x6_npt.inp OK ( 1.99 sec) nh3_dist.inp OK ( 1.95 sec) nh3_dist_npt.inp OK ( 2.10 sec) cu_eam_0.inp OK ( 1.26 sec) cu_eam_1.inp OK ( 1.28 sec) cu_eam_2.inp OK ( 1.36 sec) cu_eam_3.inp OK ( 4.36 sec) NaCl.inp OK ( 2.38 sec) NaCl-H2O.inp OK ( 1.76 sec) water_2_TS.inp OK ( 8.85 sec) water_2_TS_CG.inp OK ( 18.04 sec) argon.inp OK ( 3.50 sec) 2d_pot.inp OK ( 1.00 sec) ace_ala_nme.inp OK ( 1.65 sec) ace_ala_nme-ambconn.inp OK ( 1.65 sec) ace_ala_nme-amber.inp OK ( 0.98 sec) agpt.inp OK ( 2.35 sec) flibe_nopol.inp OK ( 1.04 sec) fli_nopol_small1.inp OK ( 1.04 sec) fli_nopol_small2.inp OK ( 0.97 sec) fli_nopol_small3.inp OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/Fist/regtest-3 (172 of 302) done in 87.02 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-nmr-5 h2o-gapw-1.inp OK ( 7.25 sec) h2o-gapw-3.inp OK ( 7.27 sec) h2o-gapw-4.inp OK ( 4.97 sec) o2-gapw-uks-1.inp OK ( 16.33 sec) o2-gapw-uks-3.inp OK ( 16.83 sec) o2-gapw-uks-4.inp OK ( 10.74 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-nmr-5 (173 of 302) done in 63.39 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-almo-trustr BN-cg.inp OK ( 34.38 sec) FHchain-dogleg.inp OK ( 74.47 sec) water-ionic-md-cauchy.inp OK ( 14.53 sec) ice-block-diag-trustr.inp OK ( 53.19 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-almo-trustr (174 of 302) done in 176.57 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-sccs-1 H2O_sccs_td_fft.inp OK ( 28.90 sec) H2O_sccs_td_cd5_fg.inp OK ( 33.43 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-sccs-1 (175 of 302) done in 62.33 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-dm-ls-scf-1 H2-big-1.inp OK ( 4.77 sec) H2-big-2.inp OK ( 4.70 sec) H2-big-3.inp OK ( 4.74 sec) H2-big-4.inp OK ( 4.60 sec) H2-big-5.inp OK ( 2.54 sec) H2-big-6.inp OK ( 2.31 sec) H2-big-7.inp OK ( 8.11 sec) H2-big-8.inp OK ( 7.11 sec) H2-big-9.inp OK ( 4.49 sec) H2-big-10.inp OK ( 17.53 sec) H2-big-11.inp OK ( 31.20 sec) H2-big-12.inp OK ( 5.42 sec) H2O-32-se-ls-2.inp OK ( 4.70 sec) H2-big-nimages.inp OK ( 4.97 sec) H2O-32-dftb-ls-2.inp OK ( 1.77 sec) H2O-32-dftb-ls-2-2.inp OK ( 3.90 sec) H2O-32-dftb-ls-3.inp OK ( 1.73 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-dm-ls-scf-1 (176 of 302) done in 114.59 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp OK ( 14.26 sec) RI_laplace_MP2_CH3.inp OK ( 17.58 sec) RI_laplace_MP2_CH3_svd.inp OK ( 17.46 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-ri-laplace-mp2 (177 of 302) done in 49.31 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp OK ( 11.54 sec) CH_BeckeRoussel_R_1.0.inp OK ( 12.78 sec) H2O_BeckeRoussel_R_0.0.inp OK ( 3.74 sec) H2O_BeckeRoussel_R_1.0.inp OK ( 3.25 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp OK ( 1.63 sec) CH_LDA_HOLE_T_C_LR_1.0.inp OK ( 5.01 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp OK ( 2.54 sec) CH_PBE_HOLE_T_C_LR_1.0.inp OK ( 10.98 sec) CH_GV09_1.0.inp OK ( 17.01 sec) H2O_GV09_1.0.inp OK ( 21.81 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-hole-funct (178 of 302) done in 90.30 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp OK ( 27.47 sec) H2O_sccs_td_cd5_geo_opt.inp OK ( 33.01 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-sccs-3 (179 of 302) done in 60.49 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-tddfpt H2O_tddfpt-s-1.inp OK ( 3.61 sec) H2O_tddfpt-t-1.inp OK ( 3.28 sec) NO_tddfpt-s-1.inp OK ( 14.48 sec) NO_tddfpt-t-1.inp OK ( 14.72 sec) H2O_tddfpt-s-2.inp OK ( 3.75 sec) H2O_tddfpt-t-2.inp OK ( 4.32 sec) NO_tddfpt-t-2.inp OK ( 15.39 sec) H2O_tddfpt-s-3.inp OK ( 4.46 sec) H2O_tddfpt-t-3.inp OK ( 4.32 sec) NO_tddfpt-s-3.inp OK ( 9.50 sec) NO_tddfpt-t-3.inp OK ( 15.24 sec) H2O_tddfpt_NTO.inp OK ( 6.64 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-tddfpt (180 of 302) done in 99.72 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp OK ( 3.53 sec) C4H10-qmmm-gauss-1.inp OK ( 2.56 sec) C4H10-qmmm-gauss-2.inp OK ( 3.16 sec) C4H10-qmmm-gauss-3.inp OK ( 4.32 sec) C4H10-qmmm-gauss-4.inp OK ( 4.46 sec) C4H10-qmmm-gauss-5.inp OK ( 4.68 sec) C4H10-qmmm-gauss-6.inp OK ( 4.26 sec) C4H10-qmmm-gauss-7.inp OK ( 4.66 sec) C4H10-qmmm-gauss-9.inp OK ( 2.86 sec) C4H10-qmmm-gauss-10.inp OK ( 3.21 sec) C4H10-qmmm-gauss-11.inp OK ( 5.88 sec) C11H24-qmmm-gauss-0.inp OK ( 5.41 sec) sio2-qmmm-gauss-1.inp OK ( 5.46 sec) sio2-qmmm-gauss-2.inp OK ( 6.58 sec) sio2-qmmm-gauss-3.inp OK ( 3.61 sec) constr.inp OK ( 10.22 sec) C4H10-qmmm-gauss-12.inp OK ( 4.53 sec) constr_hb_mm.inp OK ( 7.33 sec) constr_hb_qm.inp OK ( 7.67 sec) water_3_dist.inp OK ( 3.54 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QMMM/QS/regtest-3 (181 of 302) done in 97.95 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp OK ( 1.55 sec) H2O-qmmm-gauss-14-geep-3.inp OK ( 1.62 sec) H2O-qmmm-gauss-14-geep-4.inp OK ( 1.66 sec) H2O-qmmm-gauss-14-geep-5.inp OK ( 1.63 sec) H2O-qmmm-gauss-14-geep-6.inp OK ( 1.66 sec) H2O-qmmm-gauss-14-geep-7.inp OK ( 1.60 sec) H2O-qmmm-gauss-14-geep-8.inp OK ( 1.63 sec) H2O-qmmm-gauss-14-geep-9.inp OK ( 1.59 sec) H2O-qmmm-gauss-14-geep-10.inp OK ( 1.49 sec) H2O-qmmm-gauss-14-geep-11.inp OK ( 1.63 sec) H2O-qmmm-gauss-14-geep-12.inp OK ( 1.70 sec) H2O-qmmm-gauss-14-geep-13.inp OK ( 1.70 sec) H2O-qmmm-gauss-14-geep-14.inp OK ( 1.70 sec) H2O-qmmm-gauss-14-geep-15.inp OK ( 1.93 sec) H2O-qmmm-gauss-14-geep-16.inp OK ( 2.03 sec) H2O-qmmm-gauss-14-geep-17.inp OK ( 2.27 sec) H2O-qmmm-gauss-14-geep-18.inp OK ( 10.17 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QMMM/QS/regtest-2-swave (182 of 302) done in 37.55 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-gpw-5 si8_pmix.inp OK ( 14.68 sec) si8_kerker.inp OK ( 14.74 sec) si8_pulay.inp OK ( 14.55 sec) si8_broy.inp OK ( 14.35 sec) si8_pulay_md.inp OK ( 60.35 sec) si8_pulay_skip.inp OK ( 23.11 sec) si8_pulay_reduce.inp OK ( 13.77 sec) si8_pulay_restore.inp OK ( 14.14 sec) si8_pulay_inverse.inp OK ( 13.76 sec) si8_pulay_inv_dbcsr.inp OK ( 15.19 sec) si8_pulay_off.inp OK ( 14.99 sec) si8_pmix_nosmear_mocubes.inp OK ( 14.56 sec) si8_pulay_mocubes.inp OK ( 14.38 sec) si7c_kerker_test4.inp OK ( 15.47 sec) si7c_kerker_test4_nopmix.inp OK ( 16.52 sec) si7c_pulay_gapw.inp OK ( 22.09 sec) si7c_broy_gapw.inp OK ( 23.70 sec) si7c_broy_gapw_a04_atomic.inp OK ( 28.71 sec) si7c_broy_gapw_a04_restart.inp OK ( 6.62 sec) si7c_broy_gapw_a04_nopmix.inp OK ( 25.91 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-gpw-5 (183 of 302) done in 381.59 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/Fist/regtest-1-3 TNF2.inp OK ( 1.53 sec) TNF2_OPLS.inp OK ( 2.04 sec) H+.inp OK ( 1.74 sec) ef.inp OK ( 0.94 sec) h2o-32-g3x3-mult.inp OK ( 1.42 sec) 1atom_multipole.inp OK ( 1.12 sec) multipole_charge.inp OK ( 0.93 sec) multipole_charge_check.inp OK ( 0.94 sec) multipole_charge2.inp OK ( 0.89 sec) multipole_charge3.inp OK ( 0.87 sec) multipole_charge_dipole.inp OK ( 0.84 sec) multipole_charge_quadrupole.inp OK ( 0.81 sec) multipole_dipole.inp OK ( 1.02 sec) multipole_dipole_quadrupole.inp OK ( 0.95 sec) multipole_quadrupole.inp OK ( 0.87 sec) multipole_zero.inp OK ( 0.93 sec) deca_ala_include.inp OK ( 3.56 sec) multipole_ch_dip.dbg_f.inp OK ( 4.21 sec) multipole_ch_dip.dbg_f_real.inp OK ( 3.44 sec) multipole_ch_dip.dbg_f_rec.inp OK ( 6.64 sec) multipole_ch_dip_qu.dbg_f.inp OK ( 3.69 sec) multipole_ch_qu.dbg_f.inp OK ( 3.62 sec) multipole_ch_qu.dbg_f_real.inp OK ( 17.00 sec) multipole_ch_qu.dbg_f_rec.inp OK ( 10.06 sec) multipole_charge.dbg_f.inp OK ( 1.28 sec) multipole_charge.dbg_f_real.inp OK ( 2.24 sec) multipole_charge.dbg_f_rec.inp OK ( 1.27 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/Fist/regtest-1-3 (184 of 302) done in 74.84 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-nonortho graphite.inp OK ( 5.17 sec) graphite2.inp OK ( 6.02 sec) graphite3.inp OK ( 5.68 sec) graphite-stm.inp OK ( 53.46 sec) graphite-lumo.inp OK ( 12.70 sec) graph_b111.inp OK ( 87.14 sec) graph_b111_gapw.inp OK ( 101.29 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-nonortho (185 of 302) done in 271.46 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/NNP/regtest-1 H2O-64_NNP_MD.inp OK ( 8.91 sec) H2O_C-NNP_MD.inp OK ( 1.39 sec) H2O-64_C-NNP_MD.inp OK ( 14.12 sec) H2O-64_C-NNP_MD-NpT-numeric.inp OK ( 48.44 sec) H2O-64_C-NNP_biased_MD.inp OK ( 13.22 sec) H2O-64_C-NNP_biased_MD_restart.inp OK ( 14.59 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/NNP/regtest-1 (186 of 302) done in 100.69 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-cdft-4-3 HeH-noconstraint.inp OK ( 4.75 sec) HeH-cdft-newton-fd1.inp OK ( 15.86 sec) HeH-cdft-md-newton-1-1.inp OK ( 8.95 sec) HeH-cdft-md-broyden-5-1.inp OK ( 11.99 sec) HeH-cdft-md-broyden-5-5.inp OK ( 11.86 sec) HeH-mixed-cdft-md-newton-1-1.inp OK ( 12.11 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-cdft-4-3 (187 of 302) done in 65.51 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-cdft-3 HeH-noconstraint.inp OK ( 4.88 sec) HeH-cdft-state-1.inp OK ( 5.68 sec) HeH-cdft-state-2.inp OK ( 6.92 sec) HeH-mixed-cdft-1.inp OK ( 2.05 sec) HeH-mixed-cdft-2.inp OK ( 2.13 sec) HeH-mixed-cdft-3.inp OK ( 2.21 sec) HeH-mixed-cdft-11.inp OK ( 2.13 sec) HeH-mixed-cdft-4.inp OK ( 2.50 sec) HeH-mixed-cdft-5.inp OK ( 2.59 sec) HeH-mixed-cdft-6.inp OK ( 6.46 sec) HeH-mixed-cdft-7.inp OK ( 6.35 sec) HeH-mixed-cdft-12.inp OK ( 2.19 sec) HeH-mixed-cdft-8.inp OK ( 2.42 sec) HeH-mixed-cdft-9.inp OK ( 2.75 sec) HeH-mixed-cdft-10.inp OK ( 8.67 sec) HeH-mixed-cdft-13.inp OK ( 2.46 sec) HeH-mixed-cdft-14.inp OK ( 3.18 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-cdft-3 (188 of 302) done in 65.56 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-bs cu2cl6_m1_std.inp OK ( 34.25 sec) cu2cl6_m3_std.inp OK ( 37.41 sec) cu2cl6_m1_clp6cud9.inp OK ( 34.33 sec) cu2cl6_m3_clp6cud9.inp OK ( 35.79 sec) o2.inp OK ( 28.69 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-bs (189 of 302) done in 170.46 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/Fist/regtest-4 acn.inp OK ( 3.55 sec) nh3-meta-1.inp OK ( 2.31 sec) nh3-meta-ref.inp OK ( 1.44 sec) nh3-meta-ref2.inp OK ( 1.08 sec) nh3-meta-2.inp OK ( 2.14 sec) ethene_colv0.inp OK ( 2.33 sec) ethene_colv1.inp OK ( 2.23 sec) ethene_colv1_npt.inp OK ( 2.51 sec) ethene_colv2.inp OK ( 2.27 sec) ethene_colv2_npt.inp OK ( 2.17 sec) H2O-32_SPME_fp.inp OK ( 2.61 sec) H2O-restraint.inp OK ( 0.96 sec) ethene-restraint.inp OK ( 1.24 sec) ethene-restraint2.inp OK ( 1.37 sec) ethene-no-restraint.inp OK ( 1.35 sec) ethene-ck-restraint.inp OK ( 1.48 sec) H2O-restraint_3x3.inp OK ( 1.10 sec) nh3-restraint4x6.inp OK ( 1.36 sec) nh3-restraint-fixd.inp OK ( 1.38 sec) loop.inp OK ( 1.86 sec) pentadiene.inp OK ( 1.17 sec) cyhex.inp OK ( 1.30 sec) cycbut.inp OK ( 1.26 sec) H2O-1.inp OK ( 1.15 sec) H2O-2-mul0.inp OK ( 1.02 sec) H2O-2-ovwr.inp OK ( 1.03 sec) H2O-2-multi.inp OK ( 1.01 sec) H2O-2-multi-pw.inp OK ( 1.18 sec) h2o2_amber.inp OK ( 1.15 sec) gly_amber.inp OK ( 1.28 sec) mol_amber.inp OK ( 1.13 sec) acn_respa.inp OK ( 5.85 sec) nh3-restraint-fixd-2.inp OK ( 1.26 sec) nh3_wat-restraint-fixd-3.inp OK ( 2.11 sec) nh3_wat-restraint-fixd-4.inp OK ( 1.42 sec) nh3_bfgs.inp OK ( 1.27 sec) nh3_bfgs_r.inp OK ( 1.30 sec) ethene_colv1_growth.inp OK ( 2.40 sec) ethene_colv1_growth_lim.inp OK ( 2.27 sec) H2O-restraint_2.inp OK ( 1.10 sec) H2O-restraint_2r.inp OK ( 1.17 sec) nh3-meta-walks_1.inp OK ( 2.12 sec) nh3-meta-walks_2.inp OK ( 2.20 sec) nh3-meta-walks_1r.inp OK ( 2.48 sec) nh3-meta-walks_2r.inp OK ( 2.32 sec) H2O-meta-combine.inp OK ( 1.22 sec) lewis.inp OK ( 1.45 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/Fist/regtest-4 (190 of 302) done in 81.35 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/Fist/regtest-1-2 water_3.inp OK ( 2.98 sec) water_3_g3x3.inp OK ( 2.93 sec) water_3_dist.inp OK ( 2.95 sec) water32_hbonds_2.inp OK ( 1.48 sec) water_hbonds_dist.inp OK ( 3.10 sec) ethene.inp OK ( 1.48 sec) butane.inp OK ( 3.09 sec) deca_ala.inp OK ( 3.64 sec) deca_ala2.inp OK ( 1.92 sec) deca_ala2_xyz.inp OK ( 2.10 sec) deca_ala2_xyz_pdb.inp OK ( 1.86 sec) deca_ala3.inp OK ( 1.49 sec) deca_ala_reftraj.inp OK ( 1.46 sec) deca_ala4.inp OK ( 1.54 sec) deca_ala_reftraj2.inp OK ( 1.54 sec) deca_ala_reftraj3.inp OK ( 1.16 sec) deca_ala5.inp OK ( 1.61 sec) h2po4.inp OK ( 7.11 sec) multi_psf.inp OK ( 12.26 sec) multi_frag.inp OK ( 8.05 sec) multi_frag_check.inp OK ( 6.79 sec) deca_ala_intern.inp OK ( 1.19 sec) water_intern.inp OK ( 1.02 sec) argon_msst.inp OK ( 1.12 sec) argon_msst_damped.inp OK ( 1.13 sec) h2.inp OK ( 0.82 sec) h2_parse.inp OK ( 0.82 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/Fist/regtest-1-2 (191 of 302) done in 76.66 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp OK ( 11.26 sec) Cu-H2-qmmm-image-1-gpw.inp OK ( 12.18 sec) Cu-H2-qmmm-image-2.inp OK ( 11.71 sec) Cu-H2-qmmm-image-3.inp OK ( 18.54 sec) Cu-H2-qmmm-image-4.inp OK ( 4.87 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QMMM/QS/regtest-image (192 of 302) done in 58.56 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp OK ( 19.95 sec) RI_laplace_cubic_MP2_CH3.inp OK ( 24.05 sec) RI_laplace_cubic_MP2_CH3_svd.inp OK ( 24.26 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-ri-laplace-mp2-cubic (193 of 302) done in 68.26 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-mp2-4 H2O_NO_HFX.inp OK ( 21.31 sec) H2O_ADMM_MP2.inp OK ( 26.36 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-mp2-4 (194 of 302) done in 47.68 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-gpw-7 si8_pmix_otdiag.inp OK ( 14.61 sec) si8_broy_kry.inp OK ( 22.16 sec) si8_broy_kry_r.inp OK ( 49.15 sec) H2O-meta-mindisp.inp OK ( 11.80 sec) H2O-meta-mindisp2.inp OK ( 13.02 sec) si8_broy_lsd.inp OK ( 25.64 sec) md-01.inp OK ( 14.27 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-gpw-7 (195 of 302) done in 150.65 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp OK ( 4.63 sec) H2O-VIB-MS-INT-2.inp OK ( 4.89 sec) vib-mixed.inp OK ( 11.11 sec) dip-mixed.inp OK ( 3.71 sec) vib-int-mixed.inp OK ( 48.74 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-ot-1-vib (196 of 302) done in 73.09 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-mp2-2 Ne2.inp OK ( 46.42 sec) H2O-02.inp OK ( 23.69 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-mp2-2 (197 of 302) done in 70.11 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp OK ( 7.24 sec) C11H24-qmmmgapw-gauss-0.inp OK ( 7.78 sec) H2O-qmmm-gapw-fdbg.inp OK ( 25.58 sec) H2O-qmmm-hfx.inp OK ( 12.17 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QMMM/QS/regtest-gapw (198 of 302) done in 52.78 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-mp2-3 H2O-03.inp OK ( 15.13 sec) CH3_GPW.inp OK ( 24.78 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-mp2-3 (199 of 302) done in 39.91 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-kp-2 Ar_1.inp OK ( 166.06 sec) Ar_2.inp OK ( 10.83 sec) Ar_3.inp OK ( 10.97 sec) Al_1_4.inp OK ( 79.20 sec) H_sym.inp OK ( 6.70 sec) cc1.inp OK ( 152.28 sec) cc2.inp OK ( 158.54 sec) C_bs.inp OK ( 16.29 sec) C_band1.inp OK ( 38.74 sec) C_band2.inp OK ( 39.26 sec) C_band3.inp OK ( 53.92 sec) ccn1.inp OK ( 53.13 sec) ccn2.inp OK ( 66.70 sec) ccn3.inp OK ( 26.27 sec) ccn4.inp OK ( 29.95 sec) cc2_lri.inp OK ( 96.17 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-kp-2 (200 of 302) done in 1005.02 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-gpw-6-4 c8_kerker_gapw.inp OK ( 6.26 sec) c8_broy.inp OK ( 6.99 sec) c8_broy_gop.inp OK ( 15.43 sec) c8_broy_gapw.inp OK ( 10.46 sec) c8_broy_gapw_gop.inp OK ( 21.98 sec) Ne_nlcc_md.inp OK ( 12.59 sec) c8_broy_elpa.inp OK ( 7.01 sec) Ne_GAPW_nlcc_md.inp OK ( 11.44 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-gpw-6-4 (201 of 302) done in 92.15 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/Fist/regtest-2 H2O-32_ewald.inp OK ( 1.41 sec) H2O-32_PME.inp OK ( 1.55 sec) H2O-32_SPME.inp OK ( 1.37 sec) H2O-32_SPME_avg2.inp OK ( 1.02 sec) H2O-32_SPME_res_1.inp OK ( 0.98 sec) H2O-32_SPME_res_2.inp OK ( 1.19 sec) H2O-32_SPME_res_3.inp OK ( 1.15 sec) H2O-32_SPME_res_4.inp OK ( 1.16 sec) H2O-32_NPT.inp OK ( 1.49 sec) H2O-32_NPT_res_1.inp OK ( 1.22 sec) H2O-32_NPT_res_2.inp OK ( 1.62 sec) H2O-32_NPT_res_3.inp OK ( 1.09 sec) H2O-32_NPT_res_4.inp OK ( 1.22 sec) H2O-32_NPT_res_5.inp OK ( 1.39 sec) water_IPBV.inp OK ( 8.84 sec) water_IPBV_flex.inp OK ( 7.81 sec) sod.inp OK ( 1.38 sec) sod2.inp OK ( 1.42 sec) H2O-32_SPME_fixed.inp OK ( 2.47 sec) H2O-32_SPME_fixed_mol.inp OK ( 2.77 sec) nacl_wat.inp OK ( 11.17 sec) H2O-ST_debug.inp OK ( 8.52 sec) H2O-32_SPME_fixed_clv.inp OK ( 1.72 sec) H2O-32_SPME_fixed_cross_clv.inp OK ( 1.63 sec) H2O_cs_intra_debug.inp OK ( 8.93 sec) H2O_cs_intra_debug.inp OK ( 9.27 sec) H2O_cs_intra_geo_opt.inp OK ( 2.43 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/Fist/regtest-2 (202 of 302) done in 86.22 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-stress LiH-stress-lda-rks.inp OK ( 11.51 sec) LiH-stress-lda-uks.inp OK ( 12.02 sec) LiH-stress-pbe-rks.inp OK ( 12.24 sec) LiH-stress-pbe-uks.inp OK ( 18.76 sec) SiC-stress-pbe-nlcc.inp OK ( 12.51 sec) SiC-stress-tpss.inp OK ( 79.78 sec) LiH-stress-pbe-uks-vdW.inp OK ( 18.27 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-stress (203 of 302) done in 165.09 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-chi-1 H2O-chi-gpw-1.inp OK ( 7.55 sec) H2O-chi-gpw-2.inp OK ( 7.64 sec) O2-uks-chi-gpw-1.inp OK ( 18.30 sec) O2-uks-chi-gpw-2.inp OK ( 17.39 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-chi-1 (204 of 302) done in 50.88 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp OK ( 2.06 sec) ace_ala_nme_pm6_01.inp OK ( 4.94 sec) ace_ala_nme_pm6_02.inp OK ( 5.36 sec) ace_ala_nme_pm6_03.inp OK ( 5.18 sec) ace_ala_nme_pm6_04.inp OK ( 3.40 sec) ace_ala_nme_pm6_05.inp OK ( 3.84 sec) ace_ala_nme_pm6_06.inp OK ( 3.94 sec) ace_ala_nme_pm6_07.inp OK ( 4.66 sec) ace_ala_nme_pm6_08.inp OK ( 5.46 sec) ace_ala_nme_pm6_09.inp OK ( 5.42 sec) ace_ala_nme_pm6_10.inp OK ( 3.45 sec) ace_ala_nme_pm6_11.inp OK ( 3.70 sec) ace_ala_nme_pm6_12.inp OK ( 3.69 sec) H2O-32-dftb-trs4.inp OK ( 1.61 sec) H2O-32-dftb-ls-5.inp OK ( 1.89 sec) H2O-32-dftb-ls-6.inp OK ( 2.05 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-dm-ls-scf-2 (205 of 302) done in 60.64 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp OK ( 75.96 sec) si8_noort_broy_wc_jacobi_ene2.inp OK ( 75.20 sec) si8_noort_broy_wc_jacobi_ene1.inp OK ( 74.19 sec) si8_noort_broy_wc_direct_ene.inp OK ( 75.80 sec) si8_lsd_broy_stm.inp OK ( 17.69 sec) si8_lsd_broy_wc_ene.inp OK ( 15.84 sec) si8_lsd_broy_wc.inp OK ( 16.08 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-gpw-6-2 (206 of 302) done in 350.76 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-cdft-4-2 HeH-noconstraint.inp OK ( 4.94 sec) HeH-cdft-newton-fd1backward.inp OK ( 4.63 sec) HeH-cdft-newton-fd2.inp OK ( 5.55 sec) HeH-cdft-newton-fd1central.inp OK ( 5.68 sec) HeH-cdft-newton-ls-fd2backward.inp OK ( 14.54 sec) HeH-cdft-newton-fd1backward-restjacobian.inp OK ( 3.53 sec) HeH-cdft-newton-contls-fd2backward.inp OK ( 16.71 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-cdft-4-2 (207 of 302) done in 55.58 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp OK ( 8.65 sec) CH3-hybrid-b3lyp-lsd-g03.inp OK ( 10.59 sec) CH3-hybrid-handh-lsd.inp OK ( 11.03 sec) CH3-hybrid-handhlyp-lsd.inp OK ( 10.31 sec) CH3-hybrid-pbe0-lsd.inp OK ( 11.25 sec) NE-hybrid-HSE03-lda.inp OK ( 8.17 sec) NE-hybrid-HSE06-lda.inp OK ( 7.90 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-hybrid-2 (208 of 302) done in 67.91 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/ATOM/regtest-1 Ac.inp OK ( 1.28 sec) Ag.inp OK ( 3.54 sec) Al.inp OK ( 2.47 sec) Am.inp OK ( 4.50 sec) Ar.inp OK ( 2.31 sec) As.inp OK ( 3.10 sec) At.inp OK ( 1.24 sec) Au.inp OK ( 1.73 sec) Ba.inp OK ( 1.55 sec) Be.inp OK ( 1.12 sec) Bi.inp OK ( 4.66 sec) B.inp OK ( 2.51 sec) Bk.inp OK ( 2.91 sec) Br.inp OK ( 1.05 sec) Ca.inp OK ( 1.00 sec) Cd.inp OK ( 1.03 sec) Ce.inp OK ( 1.58 sec) Cf.inp OK ( 1.54 sec) C.inp OK ( 2.26 sec) Cl.inp OK ( 0.96 sec) Cm.inp OK ( 1.48 sec) Co.inp OK ( 2.13 sec) Cr.inp OK ( 2.22 sec) Cs.inp OK ( 2.97 sec) Cu.inp OK ( 3.35 sec) Dy.inp OK ( 2.95 sec) Er.inp OK ( 2.65 sec) Es.inp OK ( 0.86 sec) Eu.inp OK ( 2.92 sec) Fe.inp OK ( 0.95 sec) F.inp OK ( 0.92 sec) Fm.inp OK ( 2.58 sec) Fr.inp OK ( 2.46 sec) Ga.inp OK ( 1.20 sec) Gd.inp OK ( 1.50 sec) Ge.inp OK ( 3.51 sec) He.inp OK ( 0.98 sec) Hf.inp OK ( 1.37 sec) Hg.inp OK ( 4.89 sec) H.inp OK ( 0.97 sec) Ho.inp OK ( 2.87 sec) I.inp OK ( 0.88 sec) In.inp OK ( 3.01 sec) Ir.inp OK ( 3.51 sec) K.inp OK ( 0.94 sec) Kr.inp OK ( 1.21 sec) La.inp OK ( 1.37 sec) Li.inp OK ( 0.96 sec) Lr.inp OK ( 2.09 sec) Lu.inp OK ( 1.58 sec) Md.inp OK ( 1.78 sec) Mg.inp OK ( 0.91 sec) Mn.inp OK ( 2.06 sec) Mo.inp OK ( 0.97 sec) Na.inp OK ( 4.23 sec) Nb.inp OK ( 1.48 sec) Nd.inp OK ( 3.01 sec) Ne.inp OK ( 3.22 sec) Ni.inp OK ( 3.40 sec) N.inp OK ( 1.17 sec) No.inp OK ( 1.52 sec) Np.inp OK ( 1.53 sec) O.inp OK ( 1.27 sec) Os.inp OK ( 2.12 sec) Pa.inp OK ( 2.20 sec) Pb.inp OK ( 3.45 sec) Pd.inp OK ( 3.80 sec) P.inp OK ( 4.78 sec) Pm.inp OK ( 2.59 sec) Po.inp OK ( 2.35 sec) Pr.inp OK ( 1.31 sec) Pt.inp OK ( 1.24 sec) Pu.inp OK ( 4.10 sec) Ra.inp OK ( 0.99 sec) Rb.inp OK ( 1.81 sec) Re.inp OK ( 1.91 sec) Rh.inp OK ( 1.39 sec) Rn.inp OK ( 2.93 sec) Ru.inp OK ( 2.55 sec) Sb.inp OK ( 2.23 sec) Sc.inp OK ( 1.74 sec) Se.inp OK ( 2.79 sec) Si.inp OK ( 2.32 sec) S.inp OK ( 2.30 sec) Sm.inp OK ( 3.64 sec) Sn.inp OK ( 2.46 sec) Sr.inp OK ( 2.09 sec) Ta.inp OK ( 2.64 sec) Tb.inp OK ( 1.73 sec) Tc.inp OK ( 1.47 sec) Te.inp OK ( 3.25 sec) Th.inp OK ( 3.45 sec) Ti.inp OK ( 2.60 sec) Tl.inp OK ( 1.84 sec) Tm.inp OK ( 4.16 sec) U.inp OK ( 3.96 sec) V.inp OK ( 1.34 sec) W.inp OK ( 2.77 sec) Xe.inp OK ( 1.56 sec) Yb.inp OK ( 1.84 sec) Y.inp OK ( 1.56 sec) Zn.inp OK ( 1.14 sec) Zr.inp OK ( 2.29 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/ATOM/regtest-1 (209 of 302) done in 226.85 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/SE/regtest-3-3 wfn_ex1.inp OK ( 5.86 sec) wfn_ex2.inp OK ( 5.62 sec) wfn_ex3.inp OK ( 6.58 sec) wfn_ex4.inp OK ( 6.52 sec) H2O-4.inp OK ( 9.40 sec) LiH.inp OK ( 3.14 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/SE/regtest-3-3 (210 of 302) done in 37.12 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp OK ( 12.41 sec) CH3_B2PLYP_allelec.inp OK ( 32.25 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-double-hybrid-3 (211 of 302) done in 44.66 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/DFTB/regtest-nonscc ch2o-1.inp OK ( 0.97 sec) ch2o-2.inp OK ( 1.20 sec) ch2o-3.inp OK ( 1.04 sec) ch2o-r.inp OK ( 1.27 sec) h2-1.inp OK ( 0.98 sec) h2-2.inp OK ( 0.92 sec) h2-3.inp OK ( 0.94 sec) h2-4.inp OK ( 1.21 sec) h2o-32_1.inp OK ( 2.28 sec) h2o-32_2.inp OK ( 2.13 sec) h2o-32_3.inp OK ( 1.69 sec) h2o-32_4.inp OK ( 6.31 sec) MoS.inp OK ( 1.69 sec) n2.inp OK ( 2.73 sec) s2.inp OK ( 1.20 sec) ch2o_atprop.inp OK ( 0.99 sec) MoS_atprop.inp OK ( 1.47 sec) h2o-32_atprop.inp OK ( 2.16 sec) co2_1.inp OK ( 0.93 sec) co2_2.inp OK ( 0.98 sec) co2_3.inp OK ( 0.99 sec) si_kp1.inp OK ( 4.00 sec) si_kp2.inp OK ( 17.96 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/DFTB/regtest-nonscc (212 of 302) done in 56.04 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-slab hbn3_1h2o_ff.inp OK ( 111.97 sec) hbn3_1h2o_ff_pyz.inp OK ( 109.78 sec) hbn3_1h2o_dipcor_ff.inp OK ( 116.62 sec) hbn3_1h2o_dipcor_ff_pyz.inp OK ( 121.13 sec) hbn3_1h2o_ff_pyz_2dps.inp OK ( 100.28 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-slab (213 of 302) done in 559.78 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/NEB/regtest-4 NEB-MIXED.inp OK ( 8.66 sec) 2gly_IT-NEB-CV.inp OK ( 7.63 sec) 2gly_IT-NEB-CV-res.inp OK ( 3.73 sec) UO2-2x2x2-CI-NEB-core-shell.inp OK ( 15.71 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp OK ( 13.83 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/NEB/regtest-4 (214 of 302) done in 49.57 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/xTB/regtest-4 H2O-32-xtb-ls-1.inp OK ( 4.78 sec) H2O-32-xtb-ls-2.inp OK ( 2.13 sec) H2O-32-xtb-ls-3.inp OK ( 2.35 sec) H2O-32-xtb-ls-4.inp OK ( 3.25 sec) H2O-32-xtb-ls-5.inp OK ( 2.94 sec) H2O-32-xtb-ls-6.inp OK ( 3.02 sec) H2O-32-xtb-ls-7.inp OK ( 2.95 sec) H2O-32-xtb-ls-8.inp OK ( 2.68 sec) H2O-xtb-tc2-1.inp OK ( 2.69 sec) H2O-xtb-tc2-2.inp OK ( 2.75 sec) H2O-32-xtb-trs4.inp OK ( 1.82 sec) H2O-32-xtb-trs4-dyn.inp OK ( 1.99 sec) h2o_vib.inp OK ( 5.21 sec) tmol.inp OK ( 1.94 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/xTB/regtest-4 (215 of 302) done in 40.48 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-gw-ic-model IC_no_wf_update.inp OK ( 35.78 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-gw-ic-model (216 of 302) done in 35.78 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-epr-2 NO2-EPR-1.inp OK ( 19.85 sec) NO2-EPR-2.inp OK ( 9.22 sec) NO2-EPR-3.inp OK ( 11.26 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-epr-2 (217 of 302) done in 40.32 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp OK ( 17.59 sec) H2O_B2PLYP.inp OK ( 12.26 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-double-hybrid-1 (218 of 302) done in 29.85 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QMMM/xTB/regtest wdim_scc.inp OK ( 1.23 sec) wdim_nonscc.inp OK ( 1.21 sec) wdimmc_scc.inp OK ( 1.30 sec) wdimmc_nonscc.inp OK ( 1.25 sec) epc_1.inp OK ( 1.23 sec) epc_2.inp OK ( 1.17 sec) epc_3.inp OK ( 1.28 sec) epc_4.inp OK ( 1.52 sec) fdeb_1.inp OK ( 3.93 sec) fdeb_2.inp OK ( 3.89 sec) fdeb_3.inp OK ( 3.34 sec) fdeb_4.inp OK ( 4.17 sec) fdeb_5.inp OK ( 3.16 sec) fdeb_6.inp OK ( 4.34 sec) fdeb_7.inp OK ( 5.51 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QMMM/xTB/regtest (219 of 302) done in 38.51 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-gpw-9 nlcc-mix.inp OK ( 17.14 sec) C2H4_GRRM.inp OK ( 1.57 sec) h2o_GRRM.inp OK ( 5.28 sec) C2H4_frozen_GRRM.inp OK ( 1.46 sec) h2o_frozen_GRRM.inp OK ( 3.88 sec) C2H4_SCINE.inp OK ( 2.26 sec) h2o_SCINE.inp OK ( 5.22 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-gpw-9 (220 of 302) done in 36.81 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp OK ( 7.63 sec) dftd2_t1.inp OK ( 1.42 sec) dftd2_t2.inp OK ( 0.99 sec) dftd2_t3.inp OK ( 1.07 sec) dftd2_t4.inp OK ( 5.25 sec) dftd3_t1.inp OK ( 1.70 sec) dftd3_t2.inp OK ( 1.14 sec) dftd3_t3.inp OK ( 2.83 sec) dftd3src1.inp OK ( 9.74 sec) dftd3src2.inp OK ( 20.48 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-dft-vdw-corr-1 (221 of 302) done in 52.25 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-meta H2O-IP-meta.inp OK ( 40.11 sec) acid_water_meta.inp OK ( 12.05 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-meta (222 of 302) done in 52.15 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/Fist/regtest-8 G87.inp OK ( 5.97 sec) G87_2.inp OK ( 6.08 sec) G96.inp OK ( 6.34 sec) G96_ei_scale.inp OK ( 6.56 sec) water.inp OK ( 3.15 sec) water_vel.inp OK ( 3.49 sec) water_2.inp OK ( 2.91 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/Fist/regtest-8 (223 of 302) done in 34.49 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QMMM/QS/regtest-4 crys_per_qmmm.inp OK ( 7.44 sec) crys_per_qmmm_anal.inp OK ( 6.77 sec) crys_per_qmmm_spln.inp OK ( 7.60 sec) crys_per_qmmm_none.inp OK ( 4.37 sec) acn-qmmm-re.inp OK ( 2.83 sec) acn-conn-1.inp OK ( 8.68 sec) wat_nacl.inp OK ( 6.82 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QMMM/QS/regtest-4 (224 of 302) done in 44.52 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp OK ( 27.47 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-sccs-2 (225 of 302) done in 27.47 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp OK ( 2.70 sec) nh3_g4x6_excl_qm.inp OK ( 2.75 sec) water_colv_excl_mm.inp OK ( 2.97 sec) water_colv_excl_qm.inp OK ( 3.03 sec) water_fixd_excl_mm.inp OK ( 2.26 sec) water_fixd_excl_qm.inp OK ( 2.60 sec) water_g3x3_excl_mm.inp OK ( 2.40 sec) water_g3x3_excl_qm.inp OK ( 2.66 sec) Si_tersoff_qmmm.inp OK ( 13.92 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QMMM/SE/regtest_2 (226 of 302) done in 35.29 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-cdft-4-1 HeH-noconstraint.inp OK ( 4.93 sec) HeH-cdft-secant.inp OK ( 6.43 sec) HeH-cdft-broyden-bt1.inp OK ( 10.32 sec) HeH-cdft-broyden-bt2.inp OK ( 10.21 sec) HeH-cdft-broyden-bt1explicit.inp OK ( 7.44 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-cdft-4-1 (227 of 302) done in 39.34 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QMMM/DFTB/regtest wdim_scc.inp OK ( 1.17 sec) wdim_nonscc.inp OK ( 1.09 sec) wdimmc_scc.inp OK ( 1.19 sec) wdimmc_nonscc.inp OK ( 1.08 sec) epc_1.inp OK ( 1.10 sec) epc_2.inp OK ( 1.04 sec) epc_3.inp OK ( 1.23 sec) epc_4.inp OK ( 1.31 sec) fdeb_1.inp OK ( 3.52 sec) fdeb_2.inp OK ( 3.56 sec) fdeb_3.inp OK ( 2.96 sec) fdeb_4.inp OK ( 3.98 sec) fdeb_5.inp OK ( 2.94 sec) fdeb_6.inp OK ( 4.21 sec) fdeb_7.inp OK ( 5.58 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QMMM/DFTB/regtest (228 of 302) done in 35.94 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/Fist/regtest-10 ar3_angvel_zero_000.inp OK ( 1.15 sec) ar3_angvel_zero_001.inp OK ( 1.09 sec) ar3_angvel_zero_002.inp OK ( 1.24 sec) water_2_angvel_zero_000.inp OK ( 1.27 sec) water_2_angvel_zero_001.inp OK ( 1.18 sec) water_2_angvel_zero_002.inp OK ( 1.26 sec) nh3-meta-0.inp OK ( 2.32 sec) nh3-meta-1.inp OK ( 2.21 sec) nh3-meta-2.inp OK ( 2.35 sec) nh3-meta-3.inp OK ( 2.32 sec) nh3-meta-4.inp OK ( 3.52 sec) c60_pl_pl_angl1_restr.inp OK ( 3.43 sec) c60_pl_pl_angl2_restr.inp OK ( 3.64 sec) c60_meta_lagr.inp OK ( 1.25 sec) 2gly_mtd_rp_dp_rmsd.inp OK ( 2.49 sec) 2gly_mtd_rprmsd.inp OK ( 2.26 sec) 2gly_mtd_dprmsd.inp OK ( 2.13 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/Fist/regtest-10 (229 of 302) done in 35.11 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-mp2-1 H2O-01.inp OK ( 16.82 sec) Li.inp OK ( 24.57 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-mp2-1 (230 of 302) done in 41.39 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-nlmo pipek_C6H6.inp OK ( 31.53 sec) Si-nlmos.inp OK ( 33.58 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-nlmo (231 of 302) done in 65.10 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-md-lgvregion langevin_regions-1.inp OK ( 4.19 sec) langevin_regions-2.inp OK ( 4.87 sec) langevin_regions-3.inp OK ( 4.49 sec) langevin_regions-4.inp OK ( 4.31 sec) langevin_regions-5.inp OK ( 6.22 sec) langevin_regions-6.inp OK ( 6.07 sec) langevin_regions-7.inp OK ( 5.66 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-md-lgvregion (232 of 302) done in 35.81 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-almo-eda almo-eda-x.inp OK ( 31.46 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-almo-eda (233 of 302) done in 31.46 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-hirshfeld htest_1.inp OK ( 1.72 sec) htest_2.inp OK ( 1.97 sec) htest_3.inp OK ( 2.37 sec) htest_4.inp OK ( 1.90 sec) htest_5.inp OK ( 1.85 sec) htest_6.inp OK ( 2.62 sec) htest_7.inp OK ( 1.99 sec) htest_8.inp OK ( 2.09 sec) htest_9.inp OK ( 2.69 sec) hlsd_1.inp OK ( 2.62 sec) hlsd_2.inp OK ( 3.61 sec) hlsd_3.inp OK ( 2.39 sec) hlsd_4.inp OK ( 2.67 sec) hlsd_5.inp OK ( 3.09 sec) hlsd_6.inp OK ( 3.11 sec) hlsd_7.inp OK ( 3.08 sec) hlsd_8.inp OK ( 4.05 sec) hlsd_9.inp OK ( 3.91 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-hirshfeld (234 of 302) done in 47.73 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-cdft-1 water-noconstraint.inp OK ( 5.51 sec) water-cdft-1.inp OK ( 1.85 sec) water-cdft-2.inp OK ( 1.89 sec) water-cdft-3.inp OK ( 1.77 sec) water-cdft-4.inp OK ( 1.87 sec) water-cdft-5.inp OK ( 1.92 sec) water-cdft-6.inp OK ( 1.84 sec) water-cdft-9.inp OK ( 13.86 sec) water-cdft-7.inp OK ( 1.85 sec) water-cdft-8.inp OK ( 1.90 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-cdft-1 (235 of 302) done in 34.27 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-all-electron H2O-xrd.inp OK ( 5.83 sec) H2O-rhotot-cube.inp OK ( 6.92 sec) NO2-rhotot-cube.inp OK ( 13.44 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-all-electron (236 of 302) done in 26.19 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-gapw-2 Li-ROKS.inp OK ( 3.96 sec) NO2-ROKS.inp OK ( 8.98 sec) C-levelshift.inp OK ( 4.54 sec) H2-pbe-restart-run.inp OK ( 11.35 sec) H2-pbe-restart-rerun.inp OK ( 3.73 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-gapw-2 (237 of 302) done in 32.57 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-ot-refine h2o_ot_refine_1.inp OK ( 2.79 sec) h2o_ot_refine_2.inp OK ( 2.74 sec) h2o_ot_refine_diis_1.inp OK ( 2.97 sec) h2o_ot_refine_diis_2.inp OK ( 2.93 sec) o2_ot_refine_1.inp OK ( 4.12 sec) o2_ot_refine_2.inp OK ( 4.04 sec) o2_ot_refine_diis_1.inp OK ( 4.51 sec) o2_ot_refine_diis_2.inp OK ( 4.61 sec) ethylene_l1_loc.inp OK ( 4.09 sec) o2_ot_refine_roks.inp OK ( 3.67 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-ot-refine (238 of 302) done in 36.49 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/Fist/regtest-1-1 Si_1000.inp OK ( 3.54 sec) pot_input.inp OK ( 0.96 sec) pot_bond.inp OK ( 0.91 sec) pot_bend.inp OK ( 1.04 sec) pot_ub.inp OK ( 0.94 sec) pot_tor.inp OK ( 1.01 sec) pot_onfo.inp OK ( 1.04 sec) pot_onfo_elec.inp OK ( 1.08 sec) gmax.inp OK ( 1.24 sec) argon_wildcard.inp OK ( 1.11 sec) argon_muc.inp OK ( 2.45 sec) argon_muc-r.inp OK ( 2.69 sec) argon.inp OK ( 2.23 sec) argon_npt.inp OK ( 2.38 sec) water_1.inp OK ( 2.88 sec) water_1_res_1.inp OK ( 1.15 sec) water_1_res_2.inp OK ( 1.27 sec) water_1_res_3.inp OK ( 1.16 sec) water_2.inp OK ( 2.74 sec) water_2_rescaleF.inp OK ( 2.78 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/Fist/regtest-1-1 (239 of 302) done in 34.58 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp OK ( 12.67 sec) H2O_DSD-BLYP.inp OK ( 11.76 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-double-hybrid-2 (240 of 302) done in 24.42 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/ATOM/regtest-2 H.inp OK ( 2.36 sec) He_1.inp OK ( 1.01 sec) He_2.inp OK ( 0.89 sec) He_3.inp OK ( 0.88 sec) He_5.inp OK ( 0.92 sec) F_1.inp OK ( 1.02 sec) F_2.inp OK ( 0.99 sec) F_3.inp OK ( 0.98 sec) F_4.inp OK ( 1.09 sec) F_5.inp OK ( 0.93 sec) U.inp OK ( 26.17 sec) Ru.inp OK ( 12.75 sec) Ru_basis.inp OK ( 1.06 sec) Ru_conf.inp OK ( 24.70 sec) atom_1.inp OK ( 1.01 sec) atom_2.inp OK ( 1.19 sec) atom_3.inp OK ( 1.11 sec) atom_4.inp OK ( 1.13 sec) atom_5.inp OK ( 1.16 sec) atom_c1.inp OK ( 0.99 sec) atom_c2.inp OK ( 0.87 sec) atom_c3.inp OK ( 0.93 sec) atom_c4.inp OK ( 0.96 sec) atom_c5.inp OK ( 0.92 sec) slater_0.inp OK ( 0.87 sec) slater_1.inp OK ( 0.91 sec) slater_2.inp OK ( 2.30 sec) slater_3.inp OK ( 0.84 sec) slater_4.inp OK ( 0.87 sec) slater_5.inp OK ( 0.93 sec) slater_6.inp OK ( 1.54 sec) slater_7.inp OK ( 5.52 sec) slater_8.inp OK ( 0.91 sec) slater_9.inp OK ( 1.61 sec) slater_10.inp OK ( 0.91 sec) Hg.inp OK ( 18.49 sec) C.inp OK ( 2.55 sec) C_ADMM.inp OK ( 1.25 sec) C_tpss.inp OK ( 3.06 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/ATOM/regtest-2 (241 of 302) done in 128.59 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-gpw-2-1 H2-vib.inp OK ( 13.11 sec) H2-vib_tc.inp OK ( 12.80 sec) H2O-2.inp OK ( 3.07 sec) H2O-3.inp OK ( 3.20 sec) H2O-4.inp OK ( 3.20 sec) ZrO.inp OK ( 3.53 sec) Ar-12.inp OK ( 2.93 sec) Ar-13.inp OK ( 2.83 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-gpw-2-1 (242 of 302) done in 44.66 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp OK ( 2.53 sec) H2O-dft-ls-NEWTONSCHULZ.inp OK ( 2.68 sec) H2O-dft-ls-PROOT3.inp OK ( 2.69 sec) H2O-dft-ls-PROOT4.inp OK ( 2.68 sec) H2O-dft-ls-PROOT5.inp OK ( 2.69 sec) H2O-dft-ls-NEWTONSCHULZ3.inp OK ( 2.97 sec) H2O-dft-ls-NEWTONSCHULZ4.inp OK ( 2.77 sec) H2O-dft-ls-NEWTONSCHULZ5.inp OK ( 2.59 sec) H2O-dft-ls-NEWTONSCHULZ6.inp OK ( 2.63 sec) H2O-dft-ls-NEWTONSCHULZ7.inp OK ( 2.64 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp OK ( 2.61 sec) H2O-dft-ls-SUBMATRIX-NS.inp OK ( 2.66 sec) H2O-dft-ls-SUBMATRIX-NS3.inp OK ( 2.63 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp OK ( 2.60 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp OK ( 2.90 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp OK ( 2.64 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-dm-ls-scf-4 (243 of 302) done in 42.92 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-sym-4 c_32_austerite.inp OK ( 1.22 sec) c_32_B6Cu.inp OK ( 1.21 sec) c_32_BaHg11.inp OK ( 1.02 sec) c_32_bcc.inp OK ( 0.93 sec) c_32_bcristobalite.inp OK ( 1.08 sec) c_32_Ca33Ge.inp OK ( 1.19 sec) c_32_Ca7Ge.inp OK ( 1.24 sec) c_32_causterite.inp OK ( 1.36 sec) c_32_cferrite.inp OK ( 1.70 sec) c_32_Cr23C6.inp OK ( 1.45 sec) c_32_Cr3Si.inp OK ( 1.03 sec) c_32_CsCl.inp OK ( 1.04 sec) c_32_Cu2Mg.inp OK ( 1.12 sec) c_32_Cu3Au.inp OK ( 0.97 sec) c_32_diamond.inp OK ( 1.00 sec) c_32_F3W3C.inp OK ( 1.30 sec) c_32_fcc.inp OK ( 0.98 sec) c_32_ferrite.inp OK ( 1.02 sec) c_32_fluorite.inp OK ( 1.05 sec) c_32_Ga4Ni3.inp OK ( 1.33 sec) c_32_hausterite.inp OK ( 1.14 sec) c_32_Heusler.inp OK ( 1.29 sec) c_32_hferrite16.inp OK ( 1.06 sec) c_32_hferrite54.inp OK ( 1.19 sec) c_32_La2O3.inp OK ( 0.96 sec) c_32_NaCl.inp OK ( 1.06 sec) c_32_NbO.inp OK ( 0.99 sec) c_32_NiTi2.inp OK ( 1.26 sec) c_32_Pt3O4.inp OK ( 0.98 sec) c_32_Sb2Tl7.inp OK ( 1.02 sec) c_32_Si34.inp OK ( 1.30 sec) c_32_Si46.inp OK ( 1.33 sec) c_32_spinel.inp OK ( 1.38 sec) c_32_UB12.inp OK ( 1.19 sec) c_3_Te.inp OK ( 0.91 sec) c_4_PbZrO3.inp OK ( 0.89 sec) c_5_AgAuTe4.inp OK ( 1.03 sec) c_5_AlCl3.inp OK ( 0.91 sec) c_5_AsCu3S4.inp OK ( 0.88 sec) c_5_aSe.inp OK ( 0.99 sec) c_5_AsGa.inp OK ( 1.00 sec) c_5_AsK3S4.inp OK ( 1.07 sec) c_5_Au5Mn2.inp OK ( 0.95 sec) c_5_AuTe2.inp OK ( 0.90 sec) c_5_B2Pd5.inp OK ( 0.98 sec) c_5_bSe.inp OK ( 1.17 sec) c_5_CdTe.inp OK ( 0.89 sec) c_5_CeNiC2.inp OK ( 1.14 sec) c_5_CuO.inp OK ( 0.97 sec) c_5_FeCaSi2O6.inp OK ( 1.09 sec) c_5_GeS2.inp OK ( 0.91 sec) c_5_HgBr2.inp OK ( 0.83 sec) c_5_KClO3.inp OK ( 0.94 sec) c_5_NiTi.inp OK ( 0.96 sec) c_5_O2.inp OK ( 0.82 sec) c_5_P84.inp OK ( 1.78 sec) c_5_PdSn2.inp OK ( 0.93 sec) c_5_Pu.inp OK ( 0.90 sec) c_5_ZrO2.inp OK ( 0.95 sec) c_7_AgZn.inp OK ( 0.92 sec) c_7_BiI3.inp OK ( 0.98 sec) c_7_cubane.inp OK ( 0.98 sec) c_7_FeTiO3.inp OK ( 1.02 sec) c_7_PdAl.inp OK ( 1.19 sec) c_8_AlF3.inp OK ( 0.91 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-sym-4 (244 of 302) done in 70.16 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-kp-3 cc1.inp OK ( 127.66 sec) bn1.inp OK ( 3.53 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-kp-3 (245 of 302) done in 131.19 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp OK ( 15.65 sec) si8_lsd_broy_wc_list.inp OK ( 15.95 sec) si8_lsd_broy_wc_list_rst.inp OK ( 15.08 sec) si8_lsd_broy_fm0.2.inp OK ( 14.80 sec) c8_kerker.inp OK ( 4.14 sec) c8_pmix.inp OK ( 4.60 sec) c8_pmix_gapw.inp OK ( 6.24 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-gpw-6-3 (246 of 302) done in 76.45 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-hfx-2 H2O-c.inp OK ( 3.08 sec) H2O-sl.inp OK ( 3.82 sec) H2O-lsd-c.inp OK ( 3.23 sec) H2O-lsd-sl.inp OK ( 4.17 sec) H2O-lsd-c_ic.inp OK ( 2.99 sec) H2O-lsd-sl_ic.inp OK ( 4.45 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-hfx-2 (247 of 302) done in 21.74 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp OK ( 13.65 sec) h2o-nmr-nics-1.inp OK ( 7.10 sec) no-gapw-nics.inp OK ( 4.95 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-nmr-3 (248 of 302) done in 25.71 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/Fist/regtest-14 argon-nve.inp OK ( 2.04 sec) argon-nose.inp OK ( 2.23 sec) argon-csvr.inp OK ( 2.44 sec) argon-gle.inp OK ( 2.64 sec) argon-gle_r.inp OK ( 2.52 sec) water_mm3.inp OK ( 0.88 sec) lamol.inp OK ( 4.64 sec) imp_test_11.inp OK ( 0.86 sec) imp_test_12.inp OK ( 0.89 sec) imp_test_21.inp OK ( 0.86 sec) imp_test_22.inp OK ( 0.87 sec) opbend_test.inp OK ( 0.97 sec) 11_exvdw_12_exei.inp OK ( 0.85 sec) 11_exvdw_11_exei.inp OK ( 0.82 sec) 12_exvdw_12_exei.inp OK ( 0.95 sec) 12_exvdw_12_exei_list_1.inp OK ( 0.86 sec) 12_exvdw_12_exei_list_1_check.inp OK ( 0.83 sec) 12_exvdw_12_exei_list_2.inp OK ( 0.87 sec) 12_exvdw_12_exei_list_2_c.inp OK ( 0.86 sec) 12_exvdw_12_exei_list_empty.inp OK ( 0.87 sec) H2O-1-fues.inp OK ( 0.92 sec) ignore.inp OK ( 0.97 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/Fist/regtest-14 (249 of 302) done in 30.63 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-rtp-1 H2plus-rtp.inp OK ( 5.14 sec) H2plus-rtp-1.inp OK ( 2.60 sec) H2-rtp.inp OK ( 3.67 sec) H2-emd.inp OK ( 4.51 sec) H2plus-emd-1.inp OK ( 3.16 sec) H2plus-emd.inp OK ( 4.99 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-rtp-1 (250 of 302) done in 24.06 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-as h2o.inp OK ( 5.33 sec) be.inp OK ( 18.53 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-as (251 of 302) done in 23.86 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-dft-filtermat Si_bulk8.inp OK ( 31.81 sec) Si_bulk8-2.inp OK ( 30.79 sec) Si_bulk8-3.inp OK ( 31.88 sec) Si_bulk8-4.inp OK ( 30.95 sec) Si_bulk8-5.inp OK ( 29.61 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-dft-filtermat (252 of 302) done in 155.03 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/FARMING/regtest-1 farming-1.inp OK ( 2.81 sec) farming-2.inp OK ( 2.99 sec) farming-3.inp OK ( 2.03 sec) farming-4.inp OK ( 2.83 sec) farming-5.inp OK ( 3.19 sec) farming-6.inp OK ( 1.64 sec) farming-7.inp OK ( 2.83 sec) farming-8.inp OK ( 2.73 sec) farming-9.inp OK ( 0.99 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/FARMING/regtest-1 (253 of 302) done in 22.04 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp OK ( 7.44 sec) H2O-hybrid-bhandhlyp.inp OK ( 7.70 sec) H2O-hybrid-pbe0.inp OK ( 7.45 sec) H2O-hybrid-b3lyp.inp OK ( 6.90 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-hybrid-1 (254 of 302) done in 29.48 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-cdft-2 HeH-noconstraint.inp OK ( 4.72 sec) He+-noconstraint.inp OK ( 1.56 sec) H-noconstraint.inp OK ( 1.71 sec) HeH-cdft-1.inp OK ( 1.66 sec) HeH-cdft-2.inp OK ( 1.78 sec) HeH-cdft-3.inp OK ( 1.57 sec) HeH-cdft-4.inp OK ( 1.64 sec) HeH-cdft-9.inp OK ( 1.76 sec) HeH-cdft-5.inp OK ( 2.87 sec) HeH-cdft-6.inp OK ( 2.85 sec) HeH-cdft-7.inp OK ( 2.79 sec) HeH-cdft-8.inp OK ( 1.65 sec) HeH-cdft-10.inp OK ( 1.75 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-cdft-2 (255 of 302) done in 28.33 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp OK ( 3.40 sec) 2gly_DIIS-NEB.inp OK ( 2.89 sec) 2gly_DIIS-SD-NEB.inp OK ( 2.29 sec) 2gly_DIIS-SD-2.inp OK ( 3.05 sec) 2gly_DIIS-DNEB.inp OK ( 2.87 sec) 2gly_DIIS-SM.inp OK ( 2.91 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/NEB/regtest-2 (256 of 302) done in 17.40 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp OK ( 2.85 sec) ch4-gapw-issc-2.inp OK ( 3.15 sec) no-gapw-issc-1.inp OK ( 3.60 sec) nh3-issc-op-1.inp OK ( 1.92 sec) ch4-gapw-issc-pso-1.inp OK ( 2.89 sec) he-polar-1.inp OK ( 1.67 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-spin-spin-1 (257 of 302) done in 16.09 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/FE/regtest-1 Solv_alch_chng.inp OK ( 17.80 sec) Solv_alch_chng_dist.inp OK ( 15.95 sec) Solv_alch_chng_simpl.inp OK ( 15.63 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/FE/regtest-1 (258 of 302) done in 49.38 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-nmr-2 He_nmr_full.inp OK ( 16.68 sec) he2_bug_disp.inp OK ( 3.89 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-nmr-2 (259 of 302) done in 20.57 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-cdft-3-1 HeH-noconstraint.inp OK ( 4.89 sec) HeH-cdft-state-1.inp OK ( 6.05 sec) HeH-cdft-state-2-reversed.inp OK ( 6.52 sec) HeH-mixed-cdft-reversed-1.inp OK ( 2.49 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-cdft-3-1 (260 of 302) done in 19.95 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-optbas H2O-ref.inp OK ( 4.33 sec) opt-1.inp OK ( 20.19 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-optbas (261 of 302) done in 24.52 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp OK ( 1.05 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp OK ( 1.14 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp OK ( 1.05 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp OK ( 1.13 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp OK ( 1.03 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp OK ( 1.01 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp OK ( 1.07 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp OK ( 1.09 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 ( 1.16 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp OK ( 1.02 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp OK ( 1.02 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp OK ( 1.11 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp OK ( 1.04 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp OK ( 1.29 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp OK ( 1.10 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 ( 0.97 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp OK ( 1.07 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp OK ( 1.06 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp OK ( 1.06 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp OK ( 1.07 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp OK ( 1.09 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp OK ( 1.05 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp OK ( 1.03 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp OK ( 1.01 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp OK ( 0.99 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp OK ( 0.92 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp OK ( 1.00 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp OK ( 1.02 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp OK ( 1.14 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp OK ( 1.09 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp OK ( 1.08 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp OK ( 1.03 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp OK ( 1.10 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp OK ( 1.02 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp OK ( 1.10 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp OK ( 1.09 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 ( 1.11 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp OK ( 1.10 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp OK ( 0.99 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp OK ( 0.99 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp OK ( 1.05 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp OK ( 0.97 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp OK ( 1.01 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp OK ( 1.11 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp OK ( 1.02 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 ( 0.98 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp OK ( 1.07 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp OK ( 1.02 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp OK ( 1.11 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp OK ( 1.05 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp OK ( 1.06 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp OK ( 1.00 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp OK ( 0.99 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp OK ( 1.13 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp OK ( 1.07 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp OK ( 1.04 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp OK ( 1.16 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp OK ( 1.04 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp OK ( 1.01 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp OK ( 1.10 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/Fist/regtest-excl-R (262 of 302) done in 67.60 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp OK ( 2.17 sec) h2o_ot_poly_on_the_fly_l1.inp OK ( 2.14 sec) o2_ot_lwdn_on_the_fly_l1.inp OK ( 3.03 sec) o2_ot_poly_on_the_fly_l1.inp OK ( 3.03 sec) h2o_ot_refine_3.inp OK ( 1.69 sec) h2o_ot_refine_4.inp OK ( 1.50 sec) o2_ot_refine_3.inp OK ( 2.10 sec) o2_ot_refine_4.inp OK ( 1.86 sec) h2o_ot_precond_1.inp OK ( 1.27 sec) h2o_ot_precond_2.inp OK ( 1.24 sec) h2o_ot_precond_3.inp OK ( 1.26 sec) h2o_ot_precond_4.inp OK ( 1.18 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-ot-refine-3 (263 of 302) done in 22.48 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp OK ( 1.53 sec) h2o_ot_chol_diis_1.inp OK ( 1.77 sec) h2o_ot_lwdn_1.inp OK ( 1.56 sec) h2o_ot_lwdn_diis_1.inp OK ( 1.70 sec) o2_ot_chol_1.inp OK ( 1.73 sec) o2_ot_chol_diis_1.inp OK ( 2.11 sec) o2_ot_lwdn_1.inp OK ( 1.87 sec) o2_ot_lwdn_diis_1.inp OK ( 2.12 sec) h2o_ot_precond_2.inp OK ( 1.24 sec) h2o_ot_precond_3.inp OK ( 1.17 sec) h2o_ot_precond_5.inp OK ( 1.20 sec) h2o_ot_precond_6.inp OK ( 1.15 sec) h2o_ot_precond_7.inp OK ( 1.23 sec) h2o_ot_precond_8.inp OK ( 1.24 sec) h2o_ot_precond_10.inp OK ( 1.14 sec) h2o_ot_precond_11.inp OK ( 1.14 sec) no_ot_precond_2.inp OK ( 1.36 sec) no_ot_precond_3.inp OK ( 1.30 sec) no_ot_precond_5.inp OK ( 1.54 sec) no_ot_precond_6.inp OK ( 1.34 sec) no_ot_precond_7.inp OK ( 1.55 sec) no_ot_precond_8.inp OK ( 1.62 sec) no_ot_precond_10.inp OK ( 1.37 sec) no_ot_precond_11.inp OK ( 1.42 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-ot-refine-2 (264 of 302) done in 35.39 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/NEB/regtest-1 2gly_B-NEB.inp OK ( 2.93 sec) 2gly_CI-NEB.inp OK ( 3.15 sec) 2gly_EB-NEB.inp OK ( 3.21 sec) 2gly_IT-NEB.inp OK ( 2.56 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/NEB/regtest-1 (265 of 302) done in 11.86 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/TAMC/regtest dimer.inp OK ( 14.58 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/TAMC/regtest (266 of 302) done in 14.58 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp OK ( 1.00 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp OK ( 1.04 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp OK ( 1.06 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp OK ( 1.03 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp OK ( 1.07 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp OK ( 1.05 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp OK ( 1.00 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp OK ( 1.04 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp OK ( 1.10 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp OK ( 1.18 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp OK ( 0.99 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp OK ( 1.02 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp OK ( 1.00 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp OK ( 0.98 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 ( 1.13 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 ( 0.95 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp OK ( 0.99 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp OK ( 0.94 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp OK ( 0.97 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp OK ( 1.02 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp OK ( 0.97 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp OK ( 1.02 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp OK ( 0.99 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 ( 1.03 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp OK ( 0.98 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp OK ( 1.08 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp OK ( 0.94 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp OK ( 0.99 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp OK ( 0.96 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp OK ( 1.00 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp OK ( 1.09 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp OK ( 0.97 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp OK ( 1.03 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 ( 1.03 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 ( 0.98 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp OK ( 1.02 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp OK ( 1.01 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp OK ( 1.02 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp OK ( 1.03 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp OK ( 1.12 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp OK ( 1.10 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp OK ( 0.97 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 ( 1.04 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp OK ( 1.04 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp OK ( 0.99 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp OK ( 1.01 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp OK ( 1.06 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp OK ( 0.99 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp OK ( 1.20 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp OK ( 1.04 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp OK ( 1.01 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp OK ( 1.04 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp OK ( 0.98 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp OK ( 0.98 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp OK ( 0.96 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp OK ( 1.05 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp OK ( 1.15 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp OK ( 0.98 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/Fist/regtest-excl-G (267 of 302) done in 65.53 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp OK ( 1.73 sec) H2O-32_NVT_CSVR_glob.inp OK ( 1.28 sec) H2O-32_NVT_CSVR_globR.inp OK ( 1.28 sec) H2O-32_NVT_CSVR_massF.inp OK ( 1.61 sec) H2O-32_NVT_CSVR_mass.inp OK ( 1.63 sec) H2O-32_NVT_CSVR_massR.inp OK ( 1.42 sec) H2O-32_NVT_CSVR_molF.inp OK ( 1.72 sec) H2O-32_NVT_CSVR_mol.inp OK ( 1.29 sec) H2O-32_NVT_CSVR_molR.inp OK ( 1.33 sec) H2O-32_NPT_CVSR.inp OK ( 1.41 sec) H2O-32_NPT_CVSR_R.inp OK ( 1.43 sec) H2O-32_NPT_CVSR_NOSE.inp OK ( 1.51 sec) H2O-32_NPT_CVSR_NOSE_R.inp OK ( 1.50 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/Fist/regtest-9 (268 of 302) done in 19.17 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS C.inp OK ( 11.81 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS (269 of 302) done in 11.81 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QMMM/QS/regtest-shell-pol input_rigid.inp OK ( 45.59 sec) input_shell.inp OK ( 43.42 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QMMM/QS/regtest-shell-pol (270 of 302) done in 89.00 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-mom-1 h2o_pbe_gs.inp OK ( 2.88 sec) h2o_pbe_mom_s1.inp OK ( 2.80 sec) h2o_pbe_mom_s2.inp OK ( 3.18 sec) h2o_pbe_mom_s3.inp OK ( 3.01 sec) h2o_pbe_t1.inp OK ( 3.30 sec) h2o_pbe_mom_t2.inp OK ( 2.97 sec) h2o_pbe_mom_t3.inp OK ( 2.81 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-mom-1 (271 of 302) done in 20.95 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/Fist/regtest-13 pc-222.inp OK ( 11.43 sec) check_ex_14.inp OK ( 0.97 sec) test_ex_14.inp OK ( 0.92 sec) si_muc_cell_opt.inp OK ( 0.88 sec) H2O2_auto_excl.inp OK ( 0.87 sec) H2O2_topo_excl.inp OK ( 0.88 sec) SF6_auto_excl.inp OK ( 0.78 sec) SF6_topo_excl.inp OK ( 0.81 sec) Pt_1H2O_eam_tersoff.inp OK ( 0.88 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/Fist/regtest-13 (272 of 302) done in 18.41 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp OK ( 1.46 sec) LJ10_minhop_2.inp OK ( 1.28 sec) LJ10_mincrawl_1.inp OK ( 3.74 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/SWARM/regtest-glbopt-1 (273 of 302) done in 6.47 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-sym-1 c_10_aB.inp OK ( 1.00 sec) c_10_Al3Ni2.inp OK ( 0.89 sec) c_10_aSm.inp OK ( 0.82 sec) c_10_BaPtSb.inp OK ( 0.87 sec) c_10_bB.inp OK ( 1.80 sec) c_10_Bi2Te3.inp OK ( 0.87 sec) c_10_bO2.inp OK ( 0.89 sec) c_10_CaC6.inp OK ( 0.88 sec) c_10_caswellsiverite.inp OK ( 0.89 sec) c_10_Fe7W6.inp OK ( 1.01 sec) c_10_H3Ho.inp OK ( 0.96 sec) c_10_hgraphite.inp OK ( 0.92 sec) c_10_LiNbO3.inp OK ( 1.01 sec) c_10_Mo2B5.inp OK ( 0.95 sec) c_10_omega.inp OK ( 0.90 sec) c_10_WC.inp OK ( 0.95 sec) c_12_Al2CdS4.inp OK ( 0.85 sec) c_12_BPO4.inp OK ( 0.88 sec) c_13_MoNi4.inp OK ( 0.89 sec) c_13_PdS.inp OK ( 0.99 sec) c_13_Te4Ti5.inp OK ( 0.92 sec) c_14_cristaobalite.inp OK ( 0.90 sec) c_14_keatite.inp OK ( 1.02 sec) c_14_ST12.inp OK ( 0.97 sec) c_15_BaS3.inp OK ( 0.91 sec) c_15_chalcopyrite.inp OK ( 0.91 sec) c_15_PZT.inp OK ( 0.89 sec) c_15_stannite.inp OK ( 0.95 sec) c_17_Al2Cu.inp OK ( 0.89 sec) c_17_Al3Ti.inp OK ( 0.93 sec) c_17_Al3Zr.inp OK ( 0.96 sec) c_17_Al4Ba.inp OK ( 0.89 sec) c_17_anatase.inp OK ( 0.92 sec) c_17_aPa.inp OK ( 0.88 sec) c_17_AsCuSiZr.inp OK ( 0.97 sec) c_17_AuCu.inp OK ( 0.92 sec) c_17_B50.inp OK ( 1.19 sec) c_17_bBeO.inp OK ( 1.04 sec) c_17_BCT5Si.inp OK ( 0.95 sec) c_17_bNp.inp OK ( 0.98 sec) c_17_bSn.inp OK ( 0.99 sec) c_17_bU.inp OK ( 0.99 sec) c_17_Cu2Sb.inp OK ( 0.98 sec) c_17_CuTi3.inp OK ( 0.84 sec) c_17_Ga2Hf.inp OK ( 0.93 sec) c_17_gCuTi.inp OK ( 0.83 sec) c_17_HoCoGa5.inp OK ( 0.89 sec) c_17_In2S3.inp OK ( 1.05 sec) c_17_In.inp OK ( 0.88 sec) c_17_Ir3Si.inp OK ( 0.91 sec) c_17_Mn12Th.inp OK ( 0.98 sec) c_17_Mn3O4.inp OK ( 0.88 sec) c_17_MoB.inp OK ( 0.88 sec) c_17_MoSi2.inp OK ( 0.85 sec) c_17_N2.inp OK ( 0.94 sec) c_17_NbNi8.inp OK ( 0.95 sec) c_17_NbP.inp OK ( 0.85 sec) c_17_PbO.inp OK ( 0.95 sec) c_17_PPr4.inp OK ( 1.29 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-sym-1 (274 of 302) done in 56.02 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-sym-3 c_27_CdPt3.inp OK ( 0.96 sec) c_27_CdSb.inp OK ( 0.93 sec) c_27_Cementite.inp OK ( 1.01 sec) c_27_CNCl.inp OK ( 0.88 sec) c_27_Co2Si.inp OK ( 0.98 sec) c_27_CrB.inp OK ( 0.92 sec) c_27_Cu3Sb.inp OK ( 0.96 sec) c_27_CuSbS2.inp OK ( 1.00 sec) c_27_CuTe.inp OK ( 0.89 sec) c_27_Fe2C.inp OK ( 0.94 sec) c_27_FeB.inp OK ( 0.91 sec) c_27_FeS2.inp OK ( 0.89 sec) c_27_Ga3Pt5.inp OK ( 0.94 sec) c_27_GeS.inp OK ( 0.94 sec) c_27_gPu.inp OK ( 0.80 sec) c_27_HgCl2.inp OK ( 0.87 sec) c_27_I2.inp OK ( 0.82 sec) c_27_KCNS.inp OK ( 0.89 sec) c_27_MgB2C2.inp OK ( 1.11 sec) c_27_MgB4.inp OK ( 1.11 sec) c_27_MnP.inp OK ( 0.90 sec) c_27_MoPt2.inp OK ( 0.95 sec) c_27_PbCl2.inp OK ( 0.90 sec) c_27_PtSn4.inp OK ( 0.90 sec) c_27_ReSi2.inp OK ( 0.89 sec) c_27_Sb2O3.inp OK ( 0.93 sec) c_27_Sb2S3.inp OK ( 1.02 sec) c_27_sGa.inp OK ( 0.88 sec) c_27_SnS.inp OK ( 0.91 sec) c_27_SSi2.inp OK ( 0.93 sec) c_27_TiO2.inp OK ( 0.97 sec) c_27_TiS2.inp OK ( 0.90 sec) c_27_TlF.inp OK ( 1.04 sec) c_28_aHg.inp OK ( 0.89 sec) c_28_arsenic.inp OK ( 0.86 sec) c_28_bPo.inp OK ( 0.92 sec) c_28_CO.inp OK ( 0.85 sec) c_28_corundum.inp OK ( 0.93 sec) c_28_CoU.inp OK ( 0.87 sec) c_28_CuPt.inp OK ( 0.83 sec) c_28_Ga4Ni.inp OK ( 0.94 sec) c_28_NH3.inp OK ( 0.98 sec) c_28_NiSSb.inp OK ( 0.87 sec) c_29_Al12W.inp OK ( 0.90 sec) c_29_aN2.inp OK ( 0.86 sec) c_29_BC8.inp OK ( 0.92 sec) c_29_bixbyite.inp OK ( 1.09 sec) c_29_SC16.inp OK ( 0.95 sec) c_29_skutterudite.inp OK ( 0.95 sec) c_2_aPu.inp OK ( 1.13 sec) c_2_Cf.inp OK ( 0.83 sec) c_2_P2I4.inp OK ( 0.89 sec) c_31_aMn.inp OK ( 1.17 sec) c_31_AsCu3S4.inp OK ( 0.87 sec) c_31_C3Pu2.inp OK ( 0.95 sec) c_31_cl16.inp OK ( 0.98 sec) c_31_Cu5Zn8.inp OK ( 0.99 sec) c_31_Fe4C.inp OK ( 0.84 sec) c_31_MgAgAs.inp OK ( 0.91 sec) c_31_MgSnCu4.inp OK ( 0.87 sec) c_31_SiF4.inp OK ( 0.86 sec) c_31_sulvanite.inp OK ( 0.86 sec) c_31_zincblende.inp OK ( 0.98 sec) c_32_Ag2O.inp OK ( 0.98 sec) c_32_aPo.inp OK ( 0.89 sec) c_32_aReO3.inp OK ( 0.90 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-sym-3 (275 of 302) done in 61.35 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-spgr copper.inp OK ( 5.31 sec) quartz.inp OK ( 6.78 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-spgr (276 of 302) done in 12.09 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp OK ( 1.39 sec) H2O-32_NVT_CSVR_gen2.inp OK ( 1.26 sec) H2O-32_NVT_CSVR_gen3.inp OK ( 1.32 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp OK ( 1.28 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp OK ( 1.33 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp OK ( 1.31 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp OK ( 1.28 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp OK ( 1.28 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp OK ( 1.35 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp OK ( 1.32 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp OK ( 1.33 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp OK ( 1.40 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp OK ( 1.25 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/Fist/regtest-11 (277 of 302) done in 17.11 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/DFTB/regtest-debug ch2o_t01.inp OK ( 1.38 sec) ch2o_t02.inp OK ( 1.42 sec) ch2o_t03.inp OK ( 1.94 sec) ch2o_t04.inp OK ( 1.88 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/DFTB/regtest-debug (278 of 302) done in 6.62 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/optimize_input/regtest-1 argon-ref.inp OK ( 0.93 sec) driver.inp OK ( 1.58 sec) driver-restart.inp OK ( 2.13 sec) driver-stride.inp OK ( 1.26 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/optimize_input/regtest-1 (279 of 302) done in 5.90 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-sto H2O_t1.inp OK ( 12.44 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-sto (280 of 302) done in 12.44 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/NEB/regtest-3 2gly_IT-NEB.inp OK ( 2.38 sec) 2gly_IT-NEB-res.inp OK ( 2.57 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/NEB/regtest-3 (281 of 302) done in 4.95 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-lsroks O2.inp OK ( 6.10 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-lsroks (282 of 302) done in 6.10 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-pao-3 He_ref.inp OK ( 2.61 sec) He_pao_initguess_exp.inp OK ( 1.89 sec) He_pao_initguess_fock.inp OK ( 1.90 sec) He_pao_initguess_rotinv.inp OK ( 1.89 sec) He_pao_initguess_gth.inp OK ( 1.94 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-pao-3 (283 of 302) done in 10.23 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-elpa H2O-6.inp OK ( 1.82 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-elpa (284 of 302) done in 1.82 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp OK ( 5.17 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QMMM/QS/regtest-lrigpw (285 of 302) done in 5.17 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/SE/regtest-3-1 H2O-MNDO-2.inp OK ( 1.40 sec) H-0.inp OK ( 0.98 sec) H2-0.inp OK ( 1.13 sec) H2.inp OK ( 1.10 sec) H2O-MNDO.inp OK ( 2.45 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/SE/regtest-3-1 (286 of 302) done in 7.06 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-linearscaling test-shrt.inp OK ( 2.15 sec) w3-filter.inp OK ( 3.76 sec) w3-filter-2.inp OK ( 1.70 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-linearscaling (287 of 302) done in 7.60 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/Fist/regtest-plumed2 water.inp OK ( 0.98 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/Fist/regtest-plumed2 (288 of 302) done in 0.98 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/Fist/regtest-field efield.inp OK ( 1.27 sec) dfield.inp OK ( 1.05 sec) efield_md.inp OK ( 2.81 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/Fist/regtest-field (289 of 302) done in 5.14 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/Fist/regtest-quip Quip_Cu_LJ.inp OK ( 0.79 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/Fist/regtest-quip (290 of 302) done in 0.79 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-sym-2 c_17_PtS.inp OK ( 0.83 sec) c_17_rutile.inp OK ( 0.99 sec) c_17_sCrFe.inp OK ( 1.05 sec) c_17_SeTl.inp OK ( 0.88 sec) c_17_Si2U3.inp OK ( 1.01 sec) c_17_SiU3.inp OK ( 0.89 sec) c_17_TCC.inp OK ( 0.89 sec) c_17_ThH2.inp OK ( 0.93 sec) c_17_V4Zn5.inp OK ( 0.94 sec) c_17_zircon.inp OK ( 0.94 sec) c_1_AsKSe2.inp OK ( 0.87 sec) c_1_FeS2.inp OK ( 0.96 sec) c_21_bainite.inp OK ( 0.82 sec) c_21_bquartz.inp OK ( 0.96 sec) c_21_CrSi2.inp OK ( 0.88 sec) c_21_Mg2Ni.inp OK ( 0.91 sec) c_22_Al5C3N.inp OK ( 0.98 sec) c_22_bgraphite.inp OK ( 0.86 sec) c_22_BN.inp OK ( 0.83 sec) c_22_moissanite4.inp OK ( 0.91 sec) c_22_moissanite6.inp OK ( 0.93 sec) c_22_wurzite.inp OK ( 0.97 sec) c_23_calcite.inp OK ( 0.91 sec) c_23_Fe2P.inp OK ( 0.89 sec) c_23_KAgCN2.inp OK ( 1.03 sec) c_24_aLa.inp OK ( 0.89 sec) c_24_AlB4Mg.inp OK ( 1.01 sec) c_24_AlCCr2.inp OK ( 1.00 sec) c_24_AlN3Ti4.inp OK ( 1.19 sec) c_24_AsTi.inp OK ( 0.97 sec) c_24_BNk.inp OK ( 0.99 sec) c_24_CaCu5.inp OK ( 0.92 sec) c_24_CaIn2.inp OK ( 0.84 sec) c_24_CMo.inp OK ( 0.90 sec) c_24_CoSn.inp OK ( 0.88 sec) c_24_Ctb.inp OK ( 0.88 sec) c_24_Cu2Te.inp OK ( 0.96 sec) c_24_CuS.inp OK ( 0.97 sec) c_24_graphite.inp OK ( 0.90 sec) c_24_hcpA3.inp OK ( 0.91 sec) c_24_idealo.inp OK ( 0.89 sec) c_24_InNi2.inp OK ( 0.87 sec) c_24_lavesC14.inp OK ( 0.97 sec) c_24_lavesC36.inp OK ( 0.94 sec) c_24_Li3N.inp OK ( 0.86 sec) c_24_LiBC.inp OK ( 0.99 sec) c_24_londsalite.inp OK ( 0.96 sec) c_24_MoS2.inp OK ( 0.89 sec) c_24_Na3As.inp OK ( 0.96 sec) c_24_Ni3Sn.inp OK ( 0.89 sec) c_24_NiAs.inp OK ( 0.90 sec) c_24_sHex.inp OK ( 0.84 sec) c_24_tridymite.inp OK ( 0.87 sec) c_24_W2B5.inp OK ( 1.10 sec) c_25_AgAuSe.inp OK ( 0.94 sec) c_25_AlPS4.inp OK ( 0.82 sec) c_25_BaS3.inp OK ( 0.86 sec) c_27_aIrV.inp OK ( 0.98 sec) c_27_aNp.inp OK ( 0.95 sec) c_27_aS.inp OK ( 0.96 sec) c_27_aU.inp OK ( 0.96 sec) c_27_bP.inp OK ( 0.88 sec) c_27_C3Cr7.inp OK ( 1.25 sec) c_27_CaCl2.inp OK ( 0.92 sec) c_27_CaTiO3.inp OK ( 0.88 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-sym-2 (291 of 302) done in 60.64 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/Fist/regtest-spgr zro.inp OK ( 0.95 sec) zro_print_atoms.inp OK ( 0.95 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/Fist/regtest-spgr (292 of 302) done in 1.90 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-fftw H2-big-1.inp OK ( 4.13 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-fftw (293 of 302) done in 4.13 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/ATOM/regtest-libxc He_4.inp OK ( 0.82 sec) C_tpss_libxc.inp OK ( 3.04 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/ATOM/regtest-libxc (294 of 302) done in 3.86 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-elpa-qr si128-elpa.inp OK ( 14.21 sec) si128-elpa-qr.inp OK ( 15.03 sec) si128-elpa-qr-unsafe.inp OK ( 15.05 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-elpa-qr (295 of 302) done in 44.29 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/FE/regtest-2 Solv_alch_chng.inp OK ( 11.86 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/FE/regtest-2 (296 of 302) done in 11.86 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/FE/regtest-3 Solv_alch_chng.inp OK ( 13.57 sec) Solv_alch_chng_res.inp OK ( 10.40 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/FE/regtest-3 (297 of 302) done in 23.97 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/Fist/regtest-gal19 test_gal.inp OK ( 9.89 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/Fist/regtest-gal19 (298 of 302) done in 9.89 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-properties/resp CH3OH_nonperiodic.inp OK ( 2.08 sec) CH3OH_periodic.inp OK ( 1.86 sec) graphite.inp OK ( 9.36 sec) CH3OH_periodic_repeat.inp OK ( 1.41 sec) graphite_REPEAT.inp OK ( 5.03 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-properties/resp (299 of 302) done in 19.74 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/Fist/regtest-gauss gsscs-gsscs.inp OK ( 0.84 sec) gss-gsscs.inp OK ( 0.84 sec) gss-gss.inp OK ( 0.82 sec) gss-pntcs.inp OK ( 0.84 sec) pntcs-gsscs.inp OK ( 0.81 sec) pntcs-pntcs.inp OK ( 0.75 sec) pnt-gsscs.inp OK ( 0.55 sec) pnt-gss.inp OK ( 0.61 sec) pnt-pntcs.inp OK ( 0.51 sec) pnt-pnt.inp OK ( 0.52 sec) gcd.gcd.inp OK ( 0.53 sec) gcd.pcd.inp OK ( 0.51 sec) gc_.gcd.inp OK ( 0.51 sec) gc_.gq_.inp OK ( 0.52 sec) gc_.pcd.inp OK ( 0.52 sec) g_d.g_d.inp OK ( 0.54 sec) g_d.p_d.inp OK ( 0.53 sec) pcd.gcd.inp OK ( 0.52 sec) pcd.pcd.inp OK ( 0.49 sec) pc_.gcd.inp OK ( 0.50 sec) pc_.gq_.inp OK ( 0.49 sec) pc_.pcd.inp OK ( 0.49 sec) pc_.pq_.inp OK ( 0.50 sec) p_d.g_d.inp OK ( 0.51 sec) p_d.p_d.inp OK ( 0.48 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/Fist/regtest-gauss (300 of 302) done in 14.75 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-sym-5 c_8_aquartz.inp OK ( 0.94 sec) c_8_Fe2P.inp OK ( 0.95 sec) c_8_gSe.inp OK ( 0.84 sec) c_8_Ni3S2.inp OK ( 0.95 sec) c_9_LiNbO3.inp OK ( 0.94 sec) c_9_moissanite.inp OK ( 0.91 sec) c_9_NiS.inp OK ( 0.96 sec) c_s24_CrCl3.inp OK ( 0.97 sec) G_C1.inp OK ( 0.81 sec) G_C2h.inp OK ( 0.92 sec) G_C2.inp OK ( 0.90 sec) G_C2v.inp OK ( 0.91 sec) G_C3h.inp OK ( 0.86 sec) G_C3.inp OK ( 0.87 sec) G_C3v.inp OK ( 0.91 sec) G_C4h.inp OK ( 0.84 sec) G_C4.inp OK ( 0.94 sec) G_C4v.inp OK ( 0.86 sec) G_C5h.inp OK ( 0.91 sec) G_C5.inp OK ( 0.86 sec) G_C5v.inp OK ( 0.90 sec) G_C6h.inp OK ( 0.92 sec) G_C6.inp OK ( 0.87 sec) G_C6v.inp OK ( 0.83 sec) G_C7h.inp OK ( 0.99 sec) G_C7.inp OK ( 0.92 sec) G_C7v.inp OK ( 0.81 sec) G_C8h.inp OK ( 0.88 sec) G_C8.inp OK ( 0.89 sec) G_C8v.inp OK ( 0.96 sec) G_Ci.inp OK ( 0.90 sec) G_Cinfv.inp OK ( 0.87 sec) G_Cs.inp OK ( 0.88 sec) G_D2d.inp OK ( 0.86 sec) G_D2h.inp OK ( 0.87 sec) G_D2.inp OK ( 0.84 sec) G_D3d.inp OK ( 0.81 sec) G_D3h.inp OK ( 0.84 sec) G_D3.inp OK ( 0.85 sec) G_D4d.inp OK ( 0.90 sec) G_D4h.inp OK ( 0.78 sec) G_D4.inp OK ( 0.85 sec) G_D5d.inp OK ( 0.56 sec) G_D5h.inp OK ( 0.55 sec) G_D5.inp OK ( 0.54 sec) G_D6d.inp OK ( 0.53 sec) G_D6h.inp OK ( 0.51 sec) G_D6.inp OK ( 0.51 sec) G_D7d.inp OK ( 0.52 sec) G_D7h.inp OK ( 0.54 sec) G_D7.inp OK ( 0.57 sec) G_D8d.inp OK ( 0.54 sec) G_D8h.inp OK ( 0.52 sec) G_D8.inp OK ( 0.51 sec) G_Dinfh.inp OK ( 0.52 sec) G_Ih.inp OK ( 0.50 sec) G_I.inp OK ( 0.56 sec) G_Kh.inp OK ( 0.51 sec) G_Oh.inp OK ( 0.52 sec) G_O.inp OK ( 0.52 sec) G_S4.inp OK ( 0.48 sec) G_S6.inp OK ( 0.48 sec) G_S8.inp OK ( 0.48 sec) G_Td.inp OK ( 0.49 sec) G_Th.inp OK ( 0.49 sec) G_T.inp OK ( 0.48 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/QS/regtest-sym-5 (301 of 302) done in 49.64 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/Fist/regtest-gal21 test_gal21.inp OK ( 21.71 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-20_20-30-56/Fist/regtest-gal21 (302 of 302) done in 21.71 sec ------------------------------- Errors --------------------------------- ------------------------------- Timings -------------------------------- Plot: name="timings", title="Timing Distribution", ylabel="time [s]" PlotPoint: name="100th_percentile", plot="timings", label="100th %ile", y=166.06, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=79.32, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=56.85, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=37.10, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=24.97, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=15.38, yerr=0.0 ------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3681 Total number of tests 3681 Summary: correct: 3681 / 3681; 38min Status: OK *************************** Testing ended ****************************** Reading tracefile coverage.info Summary coverage rate: lines......: 84.1% (371279 of 441422 lines) functions..: 74.4% (8581 of 11526 functions) branches...: no data found Plot: name="cov", title="Test Coverage", ylabel="Coverage %" PlotPoint: name='lines', plot='cov', label='Lines', y=84.1, yerr=0 PlotPoint: name='funcs', plot='cov', label='Functions', y=74.4, yerr=0 Uploading artifacts... done EndDate: 2021-11-20 21:11:50+00:00