StartDate: 2022-01-30 15:33:41+00:00 CpuId: 32x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm CommitSHA: 2efb191b2dc1d1769bcc6aef8afe30128a76bb2a CommitTime: 2022-01-30 14:35:31 +0100 CommitAuthor: Ole Schütt CommitSubject: Docker: Towards generated Dockerfiles Trying to pull image cp2k-toolchain-mpich... success :-) Trying to pull image cp2k-coverage-pdbg... image not found. #################### Building Image cp2k-coverage-pdbg #################### Dockerfile: /tools/docker/Dockerfile.test_coverage-pdbg Build-Path: /tools/docker Build-Args: TOOLCHAIN=gcr.io/cp2k-org-project/img_cp2k-toolchain-mpich-arch-b51:gittree-e43071a-buildargs-68b329d Sending build context to Docker daemon 94.72kB Step 1/11 : ARG TOOLCHAIN=cp2k/toolchain:latest Step 2/11 : FROM ${TOOLCHAIN} ---> 255a6c098009 Step 3/11 : WORKDIR /workspace ---> Running in dd3ebc3fbeb0 Removing intermediate container dd3ebc3fbeb0 ---> 046365f00f90 Step 4/11 : COPY ./scripts/install_basics.sh . ---> 8a401a85f6d2 Step 5/11 : RUN ./install_basics.sh ---> Running in c93b3be76eee Installing Ubuntu packages... debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package libpopt0:amd64. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 15386 files and directories currently installed.) Preparing to unpack .../libpopt0_1.16-14_amd64.deb ... Unpacking libpopt0:amd64 (1.16-14) ... Selecting previously unselected package rsync. Preparing to unpack .../rsync_3.1.3-8ubuntu0.1_amd64.deb ... Unpacking rsync (3.1.3-8ubuntu0.1) ... Setting up libpopt0:amd64 (1.16-14) ... Setting up rsync (3.1.3-8ubuntu0.1) ... invoke-rc.d: could not determine current runlevel invoke-rc.d: policy-rc.d denied execution of start. Processing triggers for libc-bin (2.31-0ubuntu9.2) ... done. Cloning cp2k repository... done. Removing intermediate container c93b3be76eee ---> 58d418e7d57d Step 6/11 : COPY ./scripts/install_coverage.sh . ---> 0071000df0bf Step 7/11 : RUN ./install_coverage.sh ---> Running in a99d481ae6c1 debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package libjson-perl. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 15422 files and directories currently installed.) Preparing to unpack .../libjson-perl_4.02000-2_all.deb ... Unpacking libjson-perl (4.02000-2) ... Selecting previously unselected package libperlio-gzip-perl. Preparing to unpack .../libperlio-gzip-perl_0.19-1build5_amd64.deb ... Unpacking libperlio-gzip-perl (0.19-1build5) ... Setting up libjson-perl (4.02000-2) ... Setting up libperlio-gzip-perl (0.19-1build5) ... lcov-1.15.tar.gz: OK Removing intermediate container a99d481ae6c1 ---> acd473f8c4e3 Step 8/11 : COPY ./scripts/install_regtest.sh . ---> b7d5ceb900f5 Step 9/11 : RUN ./install_regtest.sh local_coverage pdbg ---> Running in 55894bf6f35d './local.pdbg' -> '/opt/cp2k-toolchain/install/arch/local.pdbg' './local.psmp' -> '/opt/cp2k-toolchain/install/arch/local.psmp' './local.sdbg' -> '/opt/cp2k-toolchain/install/arch/local.sdbg' './local.ssmp' -> '/opt/cp2k-toolchain/install/arch/local.ssmp' './local_coverage.pdbg' -> '/opt/cp2k-toolchain/install/arch/local_coverage.pdbg' './local_static.psmp' -> '/opt/cp2k-toolchain/install/arch/local_static.psmp' './local_static.ssmp' -> '/opt/cp2k-toolchain/install/arch/local_static.ssmp' './local_warn.psmp' -> '/opt/cp2k-toolchain/install/arch/local_warn.psmp' Warming cache by trying to compile... done. Removing intermediate container 55894bf6f35d ---> 86026457ca38 Step 10/11 : COPY ./scripts/ci_entrypoint.sh ./scripts/test_coverage.sh ./ ---> aa66f4d66266 Step 11/11 : CMD ["./ci_entrypoint.sh", "./test_coverage.sh", "pdbg"] ---> Running in 9f1073c3c800 Removing intermediate container 9f1073c3c800 ---> 632139fd6dfd Successfully built 632139fd6dfd Successfully tagged gcr.io/cp2k-org-project/img_cp2k-coverage-pdbg-arch-b51:gittree-86387be-buildargs-ee3e1fa Pushing image cp2k-coverage-pdbg... done. #################### Running Image cp2k-coverage-pdbg #################### ========== Fetching Git Commit ========== CommitSHA: 2efb191b2dc1d1769bcc6aef8afe30128a76bb2a CommitTime: 2022-01-30 14:35:31 +0100 CommitAuthor: Ole Schütt CommitSubject: Docker: Towards generated Dockerfiles ========== 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:2efb191 > "/workspace/cp2k/obj/git-ref.tmp" --------------------------- GIT ------------------------------------------ CommitSHA: 2efb191b2dc1d1769bcc6aef8afe30128a76bb2a Commmit SHA of submodule in tools/prettify/fprettify: 71781aaaa0cd513e0e25093a3b69fbdd778e8409 Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 7895a7efb7d2f07dc284cece6cc9474297b8dc55 Commmit SHA of submodule in exts/dbcsr: f4df17b0f1fc9675fcfb66535fd99bf4dc2a8d0a CommitTime: 2022-01-30 14:35:31 +0100 CommitAuthor: Ole Schütt CommitAuthorEmail: ole.schuett@cp2k.org CommitSubject: Docker: Towards generated Dockerfiles --------------------------- 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/mpich-3.3.2/bin/mpicc CXX = /opt/cp2k-toolchain/install/mpich-3.3.2/bin/mpicxx AR = ar -r FC = /opt/cp2k-toolchain/install/mpich-3.3.2/bin/mpif90 LD = /opt/cp2k-toolchain/install/mpich-3.3.2/bin/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 = -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native -O1 -coverage -fkeep-static-functions $(PROFOPT) -I'/opt/cp2k-toolchain/install/mpich-3.3.2/include' -I'/opt/cp2k-toolchain/install/openblas-0.3.19/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-5.2.0/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.17/include' -I'/opt/cp2k-toolchain/install/COSMA-2.5.1/include' -I'/opt/cp2k-toolchain/install/elpa-2021.11.001/cpu/include/elpa_openmp-2021.11.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2021.11.001/cpu/include/elpa_openmp-2021.11.001/elpa' -I'/opt/cp2k-toolchain/install/scotch-6.0.0/include' -I'/opt/cp2k-toolchain/install/superlu_dist-6.1.0/include' -I'/opt/cp2k-toolchain/install/pexsi-1.2.0/include' -I'/opt/cp2k-toolchain/install/quip-b4336484fb65b0e73211a8f920ae4361c7c353fd/include' -I'/opt/cp2k-toolchain/install/gsl-2.7/include' -I/opt/cp2k-toolchain/install/hdf5-1.12.0/include -I/opt/cp2k-toolchain/install/libvdwxc-0.4.0/include -I/opt/cp2k-toolchain/install/spglib-1.16.2/include -I'/opt/cp2k-toolchain/install/SpFFT-1.0.5/include' -I'/opt/cp2k-toolchain/install/SpLA-1.5.2/include' -I/opt/cp2k-toolchain/install/sirius-7.3.1/include -std=c11 -Wall -Wextra -Werror -Wno-vla-parameter -Wno-deprecated-declarations $(DFLAGS) FCFLAGS = -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native -O1 -coverage -fkeep-static-functions $(PROFOPT) -I'/opt/cp2k-toolchain/install/mpich-3.3.2/include' -I'/opt/cp2k-toolchain/install/openblas-0.3.19/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-5.2.0/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.17/include' -I'/opt/cp2k-toolchain/install/COSMA-2.5.1/include' -I'/opt/cp2k-toolchain/install/elpa-2021.11.001/cpu/include/elpa_openmp-2021.11.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2021.11.001/cpu/include/elpa_openmp-2021.11.001/elpa' -I'/opt/cp2k-toolchain/install/scotch-6.0.0/include' -I'/opt/cp2k-toolchain/install/superlu_dist-6.1.0/include' -I'/opt/cp2k-toolchain/install/pexsi-1.2.0/include' -I'/opt/cp2k-toolchain/install/quip-b4336484fb65b0e73211a8f920ae4361c7c353fd/include' -I'/opt/cp2k-toolchain/install/gsl-2.7/include' -I/opt/cp2k-toolchain/install/hdf5-1.12.0/include -I/opt/cp2k-toolchain/install/libvdwxc-0.4.0/include -I/opt/cp2k-toolchain/install/spglib-1.16.2/include -I'/opt/cp2k-toolchain/install/SpFFT-1.0.5/include' -I'/opt/cp2k-toolchain/install/SpLA-1.5.2/include' -I/opt/cp2k-toolchain/install/sirius-7.3.1/include $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) CXXFLAGS = -O2 -fPIC -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native --std=c++11 $(DFLAGS) -Wno-deprecated-declarations # 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-0.3.19/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/openblas-0.3.19/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-5.2.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxc-5.2.0/lib' -L'/opt/cp2k-toolchain/install/libsmm/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libsmm/lib' -L'/opt/cp2k-toolchain/install/libxsmm-1.17/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.17/lib' -L'/opt/cp2k-toolchain/install/scalapack-2.1.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/scalapack-2.1.0/lib' -L'/opt/cp2k-toolchain/install/COSMA-2.5.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/COSMA-2.5.1/lib' -L'/opt/cp2k-toolchain/install/elpa-2021.11.001/cpu/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/elpa-2021.11.001/cpu/lib' -L'/opt/cp2k-toolchain/install/scotch-6.0.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/scotch-6.0.0/lib' -L'/opt/cp2k-toolchain/install/superlu_dist-6.1.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/superlu_dist-6.1.0/lib' -L'/opt/cp2k-toolchain/install/pexsi-1.2.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/pexsi-1.2.0/lib' -L'/opt/cp2k-toolchain/install/quip-b4336484fb65b0e73211a8f920ae4361c7c353fd/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/quip-b4336484fb65b0e73211a8f920ae4361c7c353fd/lib' -L'/opt/cp2k-toolchain/install/gsl-2.7/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/gsl-2.7/lib' -L'/opt/cp2k-toolchain/install/plumed-2.7.3/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/plumed-2.7.3/lib' -L'/opt/cp2k-toolchain/install/hdf5-1.12.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/hdf5-1.12.0/lib' -L'/opt/cp2k-toolchain/install/libvdwxc-0.4.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libvdwxc-0.4.0/lib' -L'/opt/cp2k-toolchain/install/spglib-1.16.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.16.2/lib' -L'/opt/cp2k-toolchain/install/libvori-210412/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libvori-210412/lib' -L'/opt/cp2k-toolchain/install/SpFFT-1.0.5/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/SpFFT-1.0.5/lib' -L'/opt/cp2k-toolchain/install/SpLA-1.5.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/SpLA-1.5.2/lib' -L'/opt/cp2k-toolchain/install/sirius-7.3.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/sirius-7.3.1/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) =========== /opt/cp2k-toolchain/install/mpich-3.3.2/bin/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/mpich-3.3.2/bin/mpicc --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 (2021-12-23) ---------------------------- 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-2022-01-30_15-47-29 MPI exec: ['mpiexec'] Keepalive: False Debug: False ARCH: local_coverage VERSION: pdbg Flags: omp,libint,fftw3,libxc,pexsi,elpa,parallel,mpi3,scalapack,cosma,quip,smm_dnn,smm,xsmm,plumed2,no_abort,spglib,sirius,libvori,libbqb ------------------------------------------------------------------------ Copying test files ... done Skipping QS/regtest-rma because its requirements are not satisfied. Skipping QS/regtest-rma-3D because its requirements are not satisfied. Skipping TMC/regtest_ana_on_the_fly because its requirements are not satisfied. Launched 303 test directories and 16 worker... >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/UNIT memory_utilities_unittest OK ( 0.08 sec) grid_unittest OK ( 0.70 sec) dbt_unittest OK ( 5.32 sec) libcp2k_unittest OK ( 1.72 sec) parallel_rng_types_unittest OK ( 0.26 sec) dbt_tas_unittest OK ( 1.08 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/UNIT (1 of 303) done in 9.16 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-double-hybrid-stress H2O_pbe_mp2_an.inp OK ( 6.80 sec) CH3_pbe_mp2_an.inp OK ( 14.05 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-double-hybrid-stress (2 of 303) done in 20.85 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-double-hybrid-stress-numer H2O_pbe_mp2_an.inp OK ( 6.84 sec) CH3_pbe_mp2_an.inp OK ( 14.64 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-double-hybrid-stress-numer (3 of 303) done in 21.48 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/TMC/regtest_ana_post_proc TMC_ana_create_traj_without_ana.inp OK ( 1.55 sec) TMC_ana_density.inp OK ( 0.95 sec) TMC_ana_G_R.inp OK ( 1.00 sec) TMC_ana_dip_cl.inp OK ( 0.97 sec) TMC_ana_deviation.inp OK ( 0.91 sec) TMC_ana_all.inp OK ( 1.12 sec) TMC_ana_extend_trajectory.inp OK ( 1.69 sec) TMC_ana_restart.inp OK ( 1.18 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/TMC/regtest_ana_post_proc (4 of 303) done in 9.37 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/TMC/regtest TMC_walltime.inp OK ( 2.96 sec) TMC_1pot_H2ONH4.inp OK ( 1.08 sec) TMC_prot_reorder.inp OK ( 3.10 sec) TMC_atom_swap_test.inp OK ( 1.49 sec) TMC_PT.inp OK ( 1.30 sec) TMC_NPT.inp OK ( 1.87 sec) TMC_NPT_2pot.inp OK ( 3.79 sec) TMC_NPT_2pot_2.inp OK ( 3.33 sec) TMC_NPT_2pot_PT.inp OK ( 2.24 sec) TMC_sub_box.inp OK ( 3.50 sec) TMC_test_restart_0.inp OK ( 1.05 sec) TMC_test_restart_1.inp OK ( 1.09 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/TMC/regtest (5 of 303) done in 26.79 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-mp2-admm-grad-numer CH_grad_admm_default.inp OK ( 21.45 sec) H2O_grad_admm_default.inp OK ( 20.93 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-mp2-admm-grad-numer (6 of 303) done in 42.38 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-double-hybrid-grad-numer H2O_pbe_mp2.inp OK ( 22.47 sec) CH_pbe_mp2.inp OK ( 23.30 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-double-hybrid-grad-numer (7 of 303) done in 45.77 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/LIBTEST/libbqb test_01.inp OK ( 55.39 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/LIBTEST/libbqb (8 of 303) done in 55.39 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-double-hybrid-grad H2O_pbe_mp2.inp OK ( 21.58 sec) CH_pbe_mp2.inp OK ( 45.29 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-double-hybrid-grad (9 of 303) done in 66.87 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-ri-mp2-opt opt_basis_O_ext_init.inp OK ( 22.04 sec) opt_basis_O_auto_gen.inp OK ( 26.99 sec) opt_basis_O_num_func.inp OK ( 21.58 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-ri-mp2-opt (10 of 303) done in 70.60 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/LIBTEST/libvori test_01.inp OK ( 29.60 sec) test_02.inp OK ( 44.47 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/LIBTEST/libvori (11 of 303) done in 74.07 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-mp2-admm-stress-numer H2O_grad_admm_numerical.inp OK ( 46.91 sec) CH_grad_admm_numerical.inp OK ( 29.17 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-mp2-admm-stress-numer (12 of 303) done in 76.07 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp OK ( 13.87 sec) H2O-rsLDAlrMP2.inp OK ( 14.31 sec) H2O-B2P3LYP.inp OK ( 10.02 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-rs-dhft (13 of 303) done in 38.20 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-corr_dipm run-corr_dipm-RKS.inp OK ( 12.71 sec) run-corr_dipm-UKS.inp OK ( 40.50 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-corr_dipm (14 of 303) done in 53.21 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp OK ( 21.38 sec) H2O-sos-mp2-lr.inp OK ( 18.43 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-sos-mp2-lr (15 of 303) done in 39.81 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-mp2-admm-stress H2O_stress_admm_none.inp OK ( 21.79 sec) CH_stress_admm_none.inp OK ( 24.87 sec) H2O_stress_admm.inp OK ( 22.62 sec) CH_stress_admm.inp OK ( 28.20 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-mp2-admm-stress (16 of 303) done in 97.47 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-mp2-block H2O_block_mp2.inp OK ( 28.07 sec) CH3_block_mp2.inp OK ( 11.47 sec) H2O_block_lr.inp OK ( 13.03 sec) H2O_block_rpa.inp OK ( 17.31 sec) H2O_block_mp2_grad.inp OK ( 35.13 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-mp2-block (17 of 303) done in 105.01 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-mp2-lr-stress H2O_mp2_lr.inp OK ( 21.10 sec) CH_mp2_lr.inp OK ( 44.27 sec) H2O_mp2_lr_Coulomb_metric.inp OK ( 19.34 sec) H2O_mp2_mix_cl.inp OK ( 25.43 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-mp2-lr-stress (18 of 303) done in 110.14 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-mp2-lr-grad H2O_mp2_lr.inp OK ( 26.76 sec) H2O_mp2_lr_mme.inp OK ( 24.46 sec) CH_mp2_lr.inp OK ( 33.29 sec) H2O_mp2_lr_Coulomb_metric.inp OK ( 28.89 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-mp2-lr-grad (19 of 303) done in 113.40 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp OK ( 24.31 sec) Cubic_RPA_RSE_H2.inp OK ( 6.91 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-ri-rpa-rse (20 of 303) done in 31.22 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-mp2-admm-grad H2O_grad_admm_none.inp OK ( 25.08 sec) CH_grad_admm_none.inp OK ( 38.18 sec) H2O_grad_admm.inp OK ( 25.61 sec) CH_grad_admm.inp OK ( 32.67 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-mp2-admm-grad (21 of 303) done in 121.53 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp OK ( 5.18 sec) He+-noconstraint.inp OK ( 1.89 sec) H-noconstraint.inp OK ( 2.12 sec) HeH-cdft-1.inp OK ( 2.00 sec) HeH-cdft-2.inp OK ( 2.03 sec) HeH-cdft-3.inp OK ( 2.09 sec) HeH-cdft-4.inp OK ( 2.46 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-cdft-hirshfeld (22 of 303) done in 17.78 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-cdft-hirshfeld-2 HeH-noconstraint.inp OK ( 5.16 sec) HeH-cdft-state-1.inp OK ( 3.51 sec) HeH-cdft-state-2.inp OK ( 6.73 sec) HeH-mixed-cdft-1.inp OK ( 2.68 sec) HeH-mixed-cdft-2.inp OK ( 2.83 sec) HeH-mixed-cdft-3.inp OK ( 2.55 sec) HeH-mixed-cdft-8.inp OK ( 2.17 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-cdft-hirshfeld-2 (23 of 303) done in 25.63 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-grid simple_non-ortho_grid_auto.inp OK ( 2.00 sec) simple_non-ortho_grid_validate.inp OK ( 2.84 sec) simple_non-ortho_grid_ref.inp OK ( 2.03 sec) simple_non-ortho_grid_dgemm.inp OK ( 2.73 sec) simple_ortho_grid_auto.inp OK ( 2.69 sec) simple_ortho_grid_validate.inp OK ( 3.20 sec) simple_ortho_grid_ref.inp OK ( 2.90 sec) simple_ortho_grid_dgemm.inp OK ( 3.04 sec) H2O-1_non-ortho_grid_auto.inp OK ( 23.78 sec) H2O-1_non-ortho_grid_dgemm.inp OK ( 27.33 sec) H2O-1_ortho_grid_auto.inp OK ( 12.95 sec) H2O-1_ortho_grid_dgemm.inp OK ( 18.84 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-grid (24 of 303) done in 104.33 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp OK ( 17.54 sec) H2O-ri-rpa-lr-mme.inp OK ( 8.12 sec) H2O-rpa-axk-lr.inp OK ( 20.11 sec) H2O-rpa-cubic-lr.inp OK ( 18.29 sec) H2O-rpa-cubic-lr-mme.inp OK ( 9.81 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-rpa-lr (25 of 303) done in 73.87 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp OK ( 25.29 sec) RPA_AXK_H2O_svd.inp OK ( 25.89 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-ri-rpa-axk (26 of 303) done in 51.18 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp OK ( 18.75 sec) H2O-mp2-gpw-lr.inp OK ( 10.08 sec) H2O-ri-mp2-lr.inp OK ( 12.97 sec) H2O-ri-mp2-lr-mme.inp OK ( 29.61 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-mp2-lr (27 of 303) done in 71.41 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-negf li_chain.inp OK ( 90.36 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-negf (28 of 303) done in 90.36 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-negf-fft li_chain_kp.inp OK ( 105.07 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-negf-fft (29 of 303) done in 105.07 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-hfx-ri-2 CH-hfx-ri-rho.inp OK ( 25.38 sec) CH-hfx-ri-mo.inp OK ( 20.07 sec) Ne-hfx-pbc-metric-rho.inp OK ( 16.30 sec) Ne-hfx-pbc-metric-mo.inp OK ( 38.77 sec) CH3-b3lyp-ADMM.inp OK ( 49.47 sec) H2O-pbe0-stress-truncated.inp OK ( 36.84 sec) H2O-hfx-stress-identity.inp OK ( 13.09 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-hfx-ri-2 (30 of 303) done in 199.92 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-stda-force-4 h2o_v01.inp OK ( 47.65 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-stda-force-4 (31 of 303) done in 47.65 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/SIRIUS/regtest-1 Au.inp OK ( 25.18 sec) Fe.inp OK ( 19.22 sec) Fe_dos.inp OK ( 18.97 sec) He-full-potential.inp OK ( 35.57 sec) SrVO.inp OK ( 28.92 sec) LiF.inp OK ( 7.02 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/SIRIUS/regtest-1 (32 of 303) done in 134.88 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-stda-force-2 h2o_f09.inp OK ( 14.08 sec) h2o_f10.inp OK ( 19.80 sec) h2o_f10b.inp OK ( 15.85 sec) h2o_f10c.inp OK ( 21.14 sec) h2o_f11.inp OK ( 42.82 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-stda-force-2 (33 of 303) done in 113.68 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-debug-2 h2o_lri.inp OK ( 35.15 sec) h2o_pade_fd.inp OK ( 37.61 sec) h2o_hfx.inp OK ( 36.95 sec) h2o_hfx_admm.inp OK ( 24.12 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-debug-2 (34 of 303) done in 133.83 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-debug-3 h2o_pbe0.inp OK ( 15.52 sec) h2o_pbe0_admm.inp OK ( 15.40 sec) h2o_HSE06.inp OK ( 21.05 sec) h2o_HSE06_admm.inp OK ( 27.72 sec) h2o_pbe0TC.inp OK ( 27.39 sec) h2o_pbe0TC_admm.inp OK ( 42.94 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-debug-3 (35 of 303) done in 150.02 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-gw2x H2O-B3LYP-pseudo_cano.inp OK ( 17.42 sec) H2O-B3LYP-GW2Xs.inp OK ( 16.68 sec) HCN-PBE0-SCS_GW2X.inp OK ( 15.87 sec) O2-HF-uks.inp OK ( 9.01 sec) CH3F-PBEh-admm-pseudo.inp OK ( 62.74 sec) Ne-pbc-shortrange.inp OK ( 9.27 sec) Ne-pbc-truncated.inp OK ( 10.02 sec) SiH4-HF-xps_only.inp OK ( 27.36 sec) SiH4-BHandHLYP-xps_only.inp OK ( 33.71 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-gw2x (36 of 303) done in 202.08 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-debug-1 h2o_dipole.inp OK ( 28.60 sec) h2o_polar.inp OK ( 27.51 sec) h2o_pdip.inp OK ( 20.77 sec) h2o_periodic.inp OK ( 26.04 sec) h2o_gga.inp OK ( 49.65 sec) h2o_gapw.inp OK ( 28.08 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-debug-1 (37 of 303) done in 180.65 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-debug-4 h2o_dip01.inp OK ( 14.61 sec) h2o_dip02.inp OK ( 11.49 sec) h2o_dip03.inp OK ( 8.93 sec) h2o_dip04.inp OK ( 9.42 sec) h2o_dip05.inp OK ( 14.90 sec) h2o_dip06a.inp OK ( 14.87 sec) h2o_dip06.inp OK ( 19.46 sec) h2o_dip07.inp OK ( 12.76 sec) h2o_dip08.inp OK ( 10.61 sec) h2o_dip09.inp OK ( 15.69 sec) h2o_dip10.inp OK ( 12.77 sec) h2o_dip11.inp OK ( 25.22 sec) h2o_dip11b.inp OK ( 20.24 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-debug-4 (38 of 303) done in 190.98 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-xastdp He-LDA-extRI_XAS.inp OK ( 5.96 sec) Ne-LDA-e_range.inp OK ( 5.12 sec) H2O-B3LYP-full.inp OK ( 16.41 sec) H2O-B3LYP-full-restart.inp OK ( 3.52 sec) CO-PBE0.inp OK ( 11.83 sec) C2H2-PBE-ri_region.inp OK ( 21.47 sec) H2O-32-ot_solver.inp OK ( 43.69 sec) Ne-pbc-truncated.inp OK ( 9.08 sec) Ne-pbc-truncated-tc_metric.inp OK ( 11.38 sec) Ne-pbc-shortrange.inp OK ( 8.46 sec) Ne-pbc-shortrange-sr_metric.inp OK ( 11.03 sec) Ne-pbc-shortrange-ovlp_metric.inp OK ( 10.90 sec) SiH4-PBE0-admm-pseudo.inp OK ( 45.76 sec) CH3-PBE-uks.inp OK ( 40.37 sec) Ar-HF-2p-SOC-rcs.inp OK ( 7.23 sec) Ar-HF-2p-SOC-os.inp OK ( 8.60 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-xastdp (39 of 303) done in 260.80 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-stda-force-3 h2o_f18.inp OK ( 26.56 sec) h2o_f19.inp OK ( 26.88 sec) h2o_f20.inp OK ( 26.00 sec) h2o_f21.inp OK ( 13.89 sec) h2o_f22.inp OK ( 25.45 sec) h2o_f23.inp OK ( 19.03 sec) h2o_f24.inp OK ( 28.67 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-stda-force-3 (40 of 303) done in 166.48 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-stda-force h2o_f01.inp OK ( 15.52 sec) h2o_f02.inp OK ( 15.52 sec) h2o_f03.inp OK ( 15.13 sec) h2o_f04.inp OK ( 12.25 sec) h2o_f05.inp OK ( 16.85 sec) h2o_f06.inp OK ( 16.52 sec) h2o_f07.inp OK ( 24.20 sec) h2o_f08a.inp OK ( 21.30 sec) h2o_f08b.inp OK ( 28.17 sec) CH2O_stda-xtb-s_virtual_shift.inp OK ( 1.73 sec) water_xTB_virtual_shift.inp OK ( 36.40 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-stda-force (41 of 303) done in 203.58 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp OK ( 22.32 sec) CH3-BP-MO_NO_DIAG.inp OK ( 23.08 sec) CH3-BP-CAUCHY.inp OK ( 23.36 sec) CH4-BP-CAUCHY_SUBSPACE.inp OK ( 13.61 sec) H2+-BLOCKED-PURIFY-FULL.inp OK ( 26.06 sec) H2O-ADMMP-OPTX.inp OK ( 8.44 sec) O2-triplet-ADMMS.inp OK ( 60.36 sec) MD-1.inp OK ( 54.81 sec) H2-geo-ALL.inp OK ( 31.58 sec) MD-2-ALL.inp OK ( 39.68 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-admm-gapw (42 of 303) done in 303.30 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/xTB/regtest-4 H2O-32-xtb-ls-1.inp OK ( 4.71 sec) H2O-32-xtb-ls-2.inp OK ( 2.20 sec) H2O-32-xtb-ls-3.inp OK ( 2.43 sec) H2O-32-xtb-ls-4.inp OK ( 3.00 sec) H2O-32-xtb-ls-5.inp OK ( 2.92 sec) H2O-32-xtb-ls-6.inp OK ( 2.85 sec) H2O-32-xtb-ls-7.inp OK ( 3.12 sec) H2O-32-xtb-ls-8.inp OK ( 2.82 sec) H2O-xtb-tc2-1.inp OK ( 2.84 sec) H2O-xtb-tc2-2.inp OK ( 2.72 sec) H2O-32-xtb-trs4.inp OK ( 1.99 sec) H2O-32-xtb-trs4-dyn.inp OK ( 1.98 sec) h2o_vib.inp OK ( 5.52 sec) tmol.inp OK ( 2.22 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/xTB/regtest-4 (43 of 303) done in 41.33 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-elpa-2 H2O-elpa-redistribute.inp OK ( 1.90 sec) H2O-elpa-redistribute-forced.inp OK ( 1.89 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-elpa-2 (44 of 303) done in 3.79 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/xTB/regtest-stda water_xTB.inp OK ( 22.88 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/xTB/regtest-stda (45 of 303) done in 22.88 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-pod helium-pbe-3A.inp OK ( 32.43 sec) helium-pbe-4A.inp OK ( 38.99 sec) helium-pbe-5A.inp OK ( 32.18 sec) ethylene-pbe-4A.inp OK ( 37.19 sec) furane-pbe-4A.inp OK ( 98.44 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-pod (46 of 303) done in 239.23 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/xTB/regtest-3 NdF3.inp OK ( 1.28 sec) h2o_rtp.inp OK ( 15.14 sec) h2o_emd.inp OK ( 9.86 sec) si8_wan.inp OK ( 6.32 sec) si_kp.inp OK ( 10.00 sec) tmol.inp OK ( 2.59 sec) ch2o.inp OK ( 1.36 sec) ch2o_print.inp OK ( 1.58 sec) ch2o_cube.inp OK ( 3.27 sec) ch2o_dens.inp OK ( 3.80 sec) ch2o_loc.inp OK ( 3.52 sec) ch2o_mos.inp OK ( 2.15 sec) si_print.inp OK ( 9.83 sec) si_band.inp OK ( 8.45 sec) H2O-geo-pdos.inp OK ( 1.49 sec) graphite-stm.inp OK ( 25.62 sec) si_dos.inp OK ( 8.28 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/xTB/regtest-3 (47 of 303) done in 114.54 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/xTB/regtest-2 H2O-field-gopt.inp OK ( 4.87 sec) H2O-field-gopt-lsd.inp OK ( 8.77 sec) H2O-field.inp OK ( 30.73 sec) H2O-field-lsd.inp OK ( 2.73 sec) HF-field.inp OK ( 4.87 sec) HF-field-gopt.inp OK ( 3.09 sec) HF-field-debug.inp OK ( 24.57 sec) HF-dfilter-debug.inp OK ( 13.97 sec) HF-dfield-gopt.inp OK ( 5.95 sec) HF-dfield.inp OK ( 2.73 sec) HF-dfield-debug.inp OK ( 13.40 sec) HF-loc-field.inp OK ( 1.22 sec) HF-loc-field-gopt.inp OK ( 4.00 sec) HF-loc-field-debug.inp OK ( 4.39 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/xTB/regtest-2 (48 of 303) done in 125.29 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/xTB/regtest-debug ch2o_t01.inp OK ( 1.76 sec) ch2o_t02.inp OK ( 1.80 sec) ch2o_t03.inp OK ( 4.50 sec) ch2o_t04.inp OK ( 14.12 sec) ch2o_t05.inp OK ( 1.91 sec) ch2o_t06.inp OK ( 4.39 sec) ch2o_t07.inp OK ( 3.33 sec) ch2o_t08.inp OK ( 17.92 sec) ch3br_nonbond_2.inp OK ( 3.99 sec) ch3br_nonbond.inp OK ( 1.39 sec) ch3br_atprop_nonbond.inp OK ( 16.19 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/xTB/regtest-debug (49 of 303) done in 71.29 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-cdft-5 He2H-noconstraint.inp OK ( 2.97 sec) He2H-cdft-state-1a.inp OK ( 5.36 sec) He2H-cdft-state-1b.inp OK ( 9.28 sec) He2H-cdft-state-2a.inp OK ( 8.90 sec) He2H-cdft-state-2b.inp OK ( 4.79 sec) He2H-mixed-cdft-1.inp OK ( 4.05 sec) He2H-mixed-cdft-2.inp OK ( 4.33 sec) He2H-mixed-cdft-3.inp OK ( 3.26 sec) He2H-mixed-cdft-4.inp OK ( 14.07 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-cdft-5 (50 of 303) done in 57.01 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-tddfpt-4 <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-tddfpt-4 (51 of 303) done in 0.00 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/xTB/regtest-stda-force h2o_f12.inp OK ( 18.83 sec) h2o_f13.inp OK ( 19.36 sec) h2o_f14.inp OK ( 20.23 sec) h2o_f18.inp OK ( 25.40 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/xTB/regtest-stda-force (52 of 303) done in 83.82 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/xTB/regtest-1 ch2o.inp OK ( 3.55 sec) ch2o_geo.inp OK ( 1.70 sec) ch2o_lsd.inp OK ( 5.46 sec) ch2o_smear.inp OK ( 4.79 sec) tmol.inp OK ( 1.97 sec) h2.inp OK ( 1.70 sec) h2_kab.inp OK ( 1.87 sec) h2o-md.inp OK ( 28.13 sec) h2o_str.inp OK ( 10.76 sec) h2o-atprop.inp OK ( 31.16 sec) h2o-atprop0.inp OK ( 5.88 sec) si_geo.inp OK ( 9.59 sec) si_kp.inp OK ( 72.74 sec) h2o_dimer.inp OK ( 3.62 sec) ghost.inp OK ( 1.20 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/xTB/regtest-1 (53 of 303) done in 184.12 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-stda CH2O_none.inp OK ( 25.62 sec) CH2O_s1.inp OK ( 23.87 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-stda (54 of 303) done in 49.49 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-almo-strong atomic-water.inp OK ( 29.91 sec) bn.inp OK ( 43.75 sec) BNH2-sheet.inp OK ( 48.06 sec) FH-chain.strong.inp OK ( 8.86 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-almo-strong (55 of 303) done in 130.58 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-cdft-diag He2-energy-diag.inp OK ( 5.62 sec) He2-cdft-diag-1.inp OK ( 6.56 sec) He2-cdft-diag-2.inp OK ( 6.64 sec) He2-mixed-cdft-diag-1.inp OK ( 3.59 sec) He2-mixed-cdft-diag-2.inp OK ( 3.69 sec) He2-mixed-cdft-diag-3.inp OK ( 3.88 sec) He2-mixed-cdft-diag-5.inp OK ( 3.88 sec) He2-mixed-cdft-diag-6.inp OK ( 3.58 sec) He2-mixed-cdft-diag-7.inp OK ( 3.85 sec) He2-cdft-alphabeta-diag-1.inp OK ( 5.88 sec) He2-cdft-alphabeta-diag-2.inp OK ( 5.80 sec) He2-mixed-cdft-alphabeta-diag-1.inp OK ( 3.73 sec) He2-cdft-alphabeta-diag-md-1.inp OK ( 35.01 sec) He2-cdft-alphabeta-diag-md-2.inp OK ( 31.03 sec) He2-cdft-alphabeta-diag-md-3.inp OK ( 40.32 sec) He2-cdft-alphabeta-diag-md-4.inp OK ( 38.77 sec) He2-cdft-alphabeta-diag-3.inp OK ( 21.60 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-cdft-diag (56 of 303) done in 223.42 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-tddfpt-3 ch2o_t1.inp OK ( 17.58 sec) ch2o_t2.inp OK ( 17.88 sec) ch2o_t3.inp OK ( 24.95 sec) ch2o_t4.inp OK ( 17.44 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-tddfpt-3 (57 of 303) done in 77.85 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-tddfpt-force-2 h2o_f11.inp OK ( 32.97 sec) h2o_f12.inp OK ( 25.77 sec) h2o_f13.inp OK ( 36.09 sec) h2o_f14.inp OK ( 49.71 sec) h2o_f15.inp OK ( 15.30 sec) h2o_f16.inp OK ( 18.72 sec) h2o_f17.inp OK ( 16.12 sec) h2o_f18.inp OK ( 28.46 sec) h2o_f19.inp OK ( 36.80 sec) h2o_f20.inp OK ( 21.25 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-tddfpt-force-2 (58 of 303) done in 281.19 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-mp2-stress H2O_stress_an.inp OK ( 10.43 sec) H2O_stress_numdiag_mme.inp OK ( 13.88 sec) H2_stress_num.inp OK ( 12.85 sec) H2_stress_num_mme.inp OK ( 13.79 sec) CH3_stress_an.inp OK ( 27.83 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-mp2-stress (59 of 303) done in 78.78 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp OK ( 20.58 sec) ch2o_pbe_rks_t_tddfpt.inp OK ( 18.03 sec) ch2o_pbe0_rks_s_tddfpt.inp OK ( 19.83 sec) ch2o_pbe0_rks_t_tddfpt.inp OK ( 15.23 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp OK ( 25.07 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp OK ( 20.79 sec) no_pbe_uks_d_tddfpt.inp OK ( 21.37 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-tddfpt-2 (60 of 303) done in 140.89 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-tddfpt-force h2o_f01.inp OK ( 27.35 sec) h2o_f02.inp OK ( 24.87 sec) h2o_f03.inp OK ( 23.42 sec) h2o_f04.inp OK ( 19.31 sec) h2o_f05.inp OK ( 26.03 sec) h2o_f06.inp OK ( 30.01 sec) h2o_f07.inp OK ( 30.33 sec) h2o_f08.inp OK ( 19.96 sec) h2o_f09.inp OK ( 27.34 sec) h2o_f10.inp OK ( 27.40 sec) h2o_f10b.inp OK ( 32.51 sec) h2o_tddfpt_newtonx.inp OK ( 101.32 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-tddfpt-force (61 of 303) done in 389.85 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-debug-5 h2o_dip12.inp OK ( 10.12 sec) h2o_dip13.inp OK ( 13.49 sec) h2o_dip13b.inp OK ( 17.11 sec) h2o_dip13c.inp OK ( 16.20 sec) h2o_dip14.inp OK ( 22.24 sec) h2o_dip15.inp OK ( 19.44 sec) h2o_dip15b.inp OK ( 16.67 sec) h2o_dip16.inp OK ( 10.61 sec) h2o_dip16b.inp OK ( 19.93 sec) h2o_dip17.inp OK ( 15.78 sec) h2o_dip18.inp OK ( 11.01 sec) h2o_dip19.inp OK ( 23.45 sec) h2o_dip20.inp OK ( 11.79 sec) h2o_dip21.inp OK ( 9.91 sec) h2o_dip22.inp OK ( 15.61 sec) h2o_dip23.inp OK ( 12.27 sec) h2o_dip24.inp OK ( 15.12 sec) h2o_dip25.inp OK ( 10.31 sec) h2o_dip26.inp OK ( 35.42 sec) h2o_dip27.inp OK ( 26.02 sec) h2o_dip28.inp OK ( 35.15 sec) h2o_dip32.inp OK ( 21.33 sec) h2o_dip35.inp OK ( 13.19 sec) h2o_dip36.inp OK ( 20.41 sec) h2o_dip37.inp OK ( 15.88 sec) h2o_dip38.inp OK ( 40.54 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-debug-5 (62 of 303) done in 478.98 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-ri-rpa RI_RPA_H2O.inp OK ( 17.34 sec) RI_RPA_H2O_overlap_metric.inp OK ( 16.53 sec) RI_RPA_CH3.inp OK ( 22.24 sec) RI_RPA_H2O_SYRK.inp OK ( 17.73 sec) RI_RPA_minimax_H_atom.inp OK ( 8.55 sec) RI_RPA_H2O_minimax.inp OK ( 16.16 sec) RI_RPA_H2O_PBE0.inp OK ( 18.19 sec) RI_RPA_H2O_PBE0_ADMM1.inp OK ( 23.54 sec) RI_RPA_H2O_Obara_Saika.inp OK ( 9.73 sec) RI_RPA_H2O_svd.inp OK ( 17.27 sec) RI_RPA_H2O_overlap_metric_svd.inp OK ( 15.74 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-ri-rpa (63 of 303) done in 183.02 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-embed H2O_H2_pbe.inp OK ( 49.97 sec) H2O_H2_pbe_mp2.inp OK ( 56.87 sec) H2O_H2_pbe_rpa_restart.inp OK ( 17.07 sec) H4_H8_pbe_pbe0_const_pot.inp OK ( 110.46 sec) H_H_pbe_pbe0_triplet.inp OK ( 21.45 sec) H_H_pbe_pbe0_triplet_restart.inp OK ( 22.49 sec) H_H_pbe_pbe0_singlet_roks.inp OK ( 41.73 sec) H2O_H2_pbe_grid.inp OK ( 49.13 sec) H_H_pbe_pbe0_triplet_grid.inp OK ( 19.26 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp OK ( 18.10 sec) H_H_given_embed.inp OK ( 7.54 sec) H2O_H2_pbe_baerends_uks.inp OK ( 75.95 sec) H2O_H2_pbe_FAB.inp OK ( 52.55 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-embed (64 of 303) done in 542.56 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-kg H2_MD.inp OK ( 34.40 sec) H2_MD-2.inp OK ( 27.56 sec) H2_MD-3.inp OK ( 17.38 sec) H2-libxc.inp OK ( 2.78 sec) H2-libxc-ot.inp OK ( 7.03 sec) H2-libxc-diag.inp OK ( 4.04 sec) geo-phase-1.inp OK ( 40.06 sec) geo-phase-2.inp OK ( 1.16 sec) H2_KG-1.inp OK ( 3.05 sec) H2_KG-2.inp OK ( 8.72 sec) H2_H2O-xcLC.inp OK ( 4.05 sec) H2_H2O-xcLLP.inp OK ( 3.99 sec) H2_H2O-xcPW86.inp OK ( 4.20 sec) H2_H2O-xcPW91.inp OK ( 4.10 sec) H2_H2O-xcT92.inp OK ( 3.93 sec) H2_H2O_ks.inp OK ( 9.63 sec) H2_H2O_lsks.inp OK ( 7.94 sec) H2-none.inp OK ( 6.17 sec) H2_H2O-vdW.inp OK ( 4.33 sec) H2_H2O-lri.inp OK ( 15.05 sec) H2_H2O-kglri.inp OK ( 16.56 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-kg (65 of 303) done in 226.14 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/xTB/regtest-5 AdeThyvdW.inp OK ( 90.32 sec) ice.inp OK ( 25.73 sec) ice2.inp OK ( 67.67 sec) Ru_geo.inp OK ( 54.62 sec) ef_stress1.inp OK ( 85.87 sec) ef_stress2.inp OK ( 9.45 sec) ef_stress3.inp OK ( 99.04 sec) ef_stress4.inp OK ( 10.95 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/xTB/regtest-5 (66 of 303) done in 443.67 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-tddfpt-force-3 h2o_f21.inp OK ( 23.06 sec) h2o_f22.inp OK ( 21.54 sec) h2o_f23.inp OK ( 41.11 sec) h2o_f24.inp OK ( 40.48 sec) h2o_f26.inp OK ( 35.03 sec) h2o_f27.inp OK ( 41.56 sec) h2o_f28.inp OK ( 34.30 sec) h2o_f29.inp OK ( 16.40 sec) h2o_f30.inp OK ( 31.62 sec) h2o_f31.inp OK ( 34.77 sec) h2o_f32.inp OK ( 23.35 sec) h2o_f33.inp OK ( 33.20 sec) h2o_f34.inp OK ( 33.77 sec) h2o_f35.inp OK ( 31.44 sec) h2o_f36.inp OK ( 81.64 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-tddfpt-force-3 (67 of 303) done in 523.29 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/Pimd/regtest-1 h2o_pint_fist_nose.inp OK ( 1.27 sec) h2o_pint_fist_nose_restart.inp OK ( 1.41 sec) h2o_pint_qs_nve.inp OK ( 20.40 sec) h2o_pint_qs_nose.inp OK ( 20.09 sec) h2o_pint_qs_nose_restart.inp OK ( 20.33 sec) h2o_pint_exact_harm.inp OK ( 1.22 sec) h2o_pint_rpmd.inp OK ( 1.13 sec) h2o_pint_constraints_nose.inp OK ( 1.22 sec) h2o_pint_constraints_exact.inp OK ( 1.33 sec) h2o_pint_beadwise_constraints_exact.inp OK ( 1.23 sec) he32_only.inp OK ( 62.22 sec) he32_only_restart.inp OK ( 83.36 sec) water-in-helium.inp OK ( 59.84 sec) water-in-helium-restart.inp OK ( 82.84 sec) water-in-helium-lastforce.inp OK ( 57.94 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/Pimd/regtest-1 (68 of 303) done in 415.82 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-ec H2_H2O-xcLLP_ec.inp OK ( 4.79 sec) H2_H2O_ec.inp OK ( 10.29 sec) H2_H2O_ecprim.inp OK ( 7.76 sec) 2H2O_ecmao.inp OK ( 27.58 sec) 2H2O_ecmao2.inp OK ( 13.77 sec) HF_ec_dipole.inp OK ( 14.92 sec) HF_ec_voronoi.inp OK ( 15.46 sec) HF_ec_field.inp OK ( 15.25 sec) H2O_ec_trs4.inp OK ( 5.56 sec) N2_ec_tc2.inp OK ( 7.07 sec) H2O_ec_sign.inp OK ( 5.73 sec) H2O_ec_otdiag_gs.inp OK ( 4.80 sec) H2O_ec_otdiag_atomic.inp OK ( 4.88 sec) N2_ec.inp OK ( 8.53 sec) H2O_ec.inp OK ( 7.51 sec) H2_H2O_KSKGeH_AO_grad.inp OK ( 19.82 sec) H2_H2O_KSKGeH_MO_grad.inp OK ( 19.45 sec) H2_H2O_LSKGaH_AO_grad.inp OK ( 3.69 sec) H2_H2O_LSKGaH_MO_grad.inp OK ( 3.06 sec) H2_H2O_KSKGeH_AO_an.inp OK ( 10.82 sec) H2_H2O_KSKGeH_MO_an.inp OK ( 39.99 sec) H2_H2O_LSKGaH_AO_an.inp OK ( 5.64 sec) H2_H2O_LSKGaH_MO_an.inp OK ( 4.88 sec) H2O_KSH_MO_an.inp OK ( 1.99 sec) H2O_KSH_AO_numdiag.inp OK ( 8.38 sec) N2_ec-hfx.inp OK ( 13.96 sec) N2_ec-hfx-admm.inp OK ( 16.15 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-ec (69 of 303) done in 301.76 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-ec-force N2_t01.inp OK ( 14.91 sec) N2_t02.inp OK ( 24.40 sec) N2_t03.inp OK ( 24.46 sec) N2_t04.inp OK ( 12.94 sec) N2_t05.inp OK ( 23.62 sec) N2_t06.inp OK ( 30.77 sec) N2_t07.inp OK ( 12.87 sec) N2_t08.inp OK ( 9.68 sec) N2_t08b.inp OK ( 10.77 sec) N2_t09.inp OK ( 12.91 sec) N2_t10.inp OK ( 17.12 sec) N2_t11.inp OK ( 26.69 sec) N2_t12.inp OK ( 27.56 sec) N2_t13.inp OK ( 24.04 sec) N2_t14.inp OK ( 24.42 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-ec-force (70 of 303) done in 297.13 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/Pimd/regtest-2 water-micro-helium.inp OK ( 53.63 sec) water-micro-helium-therminit.inp OK ( 53.62 sec) w512_pint_nose.inp OK ( 17.47 sec) w512_pint_gle.inp OK ( 19.03 sec) w512_pint_pile.inp OK ( 20.65 sec) w512_pint_piglet.inp OK ( 54.45 sec) w512_pint_qtb_fp0.inp OK ( 22.33 sec) w512_pint_qtb_fp1.inp OK ( 21.92 sec) w512_pint_qtb_fp1-1.restart OK ( 25.39 sec) centroid_velocity_init.inp OK ( 1.79 sec) he32_density.inp OK ( 11.43 sec) he32_only_worm.inp OK ( 31.69 sec) he32_only_worm_restart.inp OK ( 36.80 sec) water-in-helium-worm.inp OK ( 31.89 sec) water-in-helium-striding.inp OK ( 33.18 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/Pimd/regtest-2 (71 of 303) done in 435.27 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-p-efield H2O-field-gopt.inp OK ( 6.66 sec) H2O-field-gopt-lsd.inp OK ( 10.53 sec) H2O-field.inp OK ( 2.50 sec) H2O-field-lsd.inp OK ( 3.89 sec) HF-field.inp OK ( 13.88 sec) HF-field-gopt.inp OK ( 37.07 sec) HF-field-debug.inp OK ( 67.79 sec) HF-dfilter-debug.inp OK ( 42.11 sec) HF-dfield-gopt.inp OK ( 27.38 sec) HF-dfield.inp OK ( 13.95 sec) HF-dfield-debug.inp OK ( 65.68 sec) HF-loc-field.inp OK ( 14.58 sec) HF-loc-field-gopt.inp OK ( 41.31 sec) HF-loc-field-debug.inp OK ( 34.62 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-p-efield (72 of 303) done in 381.94 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/DFTB/regtest-scc ch2o-1.inp OK ( 1.61 sec) ch2o-2.inp OK ( 1.18 sec) ch2o-3.inp OK ( 1.82 sec) H+.inp OK ( 2.33 sec) ch2o-4.inp OK ( 1.80 sec) ch2o-5.inp OK ( 3.98 sec) ch2o.inp OK ( 1.11 sec) ch2o-r.inp OK ( 1.13 sec) ch2o-p.inp OK ( 1.09 sec) co.inp OK ( 1.06 sec) h2o-1.inp OK ( 5.92 sec) h2o-2.inp OK ( 4.67 sec) h2o-3.inp OK ( 5.82 sec) h2o-4.inp OK ( 5.68 sec) h2o.inp OK ( 3.21 sec) h2o_hb_corr.inp OK ( 6.45 sec) ch2o-ot1.inp OK ( 1.44 sec) ch2o-ot2.inp OK ( 1.28 sec) ch2o-ot3.inp OK ( 1.42 sec) ch2o-ot4.inp OK ( 1.40 sec) ch2o-ot6.inp OK ( 1.28 sec) h2o-5.inp OK ( 7.00 sec) test-lsd.inp OK ( 3.01 sec) fa_atprop.inp OK ( 1.67 sec) fa2_atprop.inp OK ( 1.26 sec) h2o_atprop.inp OK ( 15.75 sec) h2o_md.inp OK ( 10.43 sec) h2o_emd.inp OK ( 7.85 sec) h2o_rtp.inp OK ( 3.37 sec) c2h2_emd_mix.inp OK ( 10.05 sec) h2o_hb_corr_1.inp OK ( 5.79 sec) h2o_hb_corr_2.inp OK ( 6.13 sec) h2o_disp1.inp OK ( 3.49 sec) h2o_disp2.inp OK ( 3.75 sec) h2o_disp3.inp OK ( 13.84 sec) h2o-6.inp OK ( 17.39 sec) h2o-7.inp OK ( 21.16 sec) h2o-atprop1.inp OK ( 24.25 sec) h2o-atprop2.inp OK ( 25.20 sec) h2o-atprop3.inp OK ( 12.68 sec) c_kp1.inp OK ( 29.08 sec) c_kp2.inp OK ( 21.48 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/DFTB/regtest-scc (73 of 303) done in 300.34 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-pao-2 H2O_ref.inp OK ( 4.39 sec) H2O_pao_exp.inp OK ( 26.24 sec) H2O_pao_fock.inp OK ( 53.06 sec) H2O_pao_rotinv.inp OK ( 133.66 sec) H2O_pao_eq_prim.inp OK ( 2.83 sec) H2O_pao_gth.inp OK ( 56.10 sec) H2O_pao_exp_cluster.inp OK ( 3.06 sec) H2O_pao_exp_cluster_sp.inp OK ( 2.50 sec) H2O_pao_exp_sp.inp OK ( 2.82 sec) H2O_pao_exp_cluster_MD.inp OK ( 52.20 sec) H2O_pao_exp_hybrid.inp OK ( 11.12 sec) H2O_pao_fock_hybrid.inp OK ( 17.78 sec) H2O_pao_rotinv_hybrid.inp OK ( 44.02 sec) H2O_pao_gth_hybrid.inp OK ( 7.13 sec) H2O_ref2.inp OK ( 4.76 sec) H2O_pao_rotinv_restart.inp OK ( 4.39 sec) H2O_pao_check_grad.inp OK ( 29.40 sec) H2O_pao_mixing.inp OK ( 35.21 sec) H2O_pao_minimal.inp OK ( 5.22 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-pao-2 (74 of 303) done in 495.90 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-ls-rtp H2O-ls-emd.inp OK ( 11.39 sec) H2O-ls-emd-ewindow.inp OK ( 7.87 sec) H2O-ls-emd-ngs.inp OK ( 4.71 sec) H2O-ls-rtp-bch.inp OK ( 5.50 sec) H2O-ls-rtp.inp OK ( 8.28 sec) H2O-ls-rtp-scf-restart.inp OK ( 3.01 sec) H2O-ls-emd-scf-restart.inp OK ( 3.85 sec) H2O-ls-emd-mcweeny.inp OK ( 10.41 sec) H2O-ls-emd-mcweeny-rt-restart.inp OK ( 4.05 sec) emd-KG.inp OK ( 7.00 sec) H2plus-ls-rtp.inp OK ( 6.36 sec) H2plus-ls-rtp2.inp OK ( 6.16 sec) H2O-ls-emd-mixing.inp OK ( 19.71 sec) Ar_mixed_aa_planar-rtp-osc-field.inp OK ( 133.98 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-ls-rtp (75 of 303) done in 232.28 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/DFTB/regtest-scc-2 base1.inp OK ( 3.11 sec) base2.inp OK ( 22.31 sec) base3.inp OK ( 43.75 sec) str1.inp OK ( 20.41 sec) str2.inp OK ( 114.73 sec) str3.inp OK ( 120.38 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/DFTB/regtest-scc-2 (76 of 303) done in 324.68 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-gpw-4 H2O-5.inp OK ( 3.40 sec) H2O-6.inp OK ( 1.96 sec) H2-geo-1.inp OK ( 2.88 sec) H2-geo-2.inp OK ( 6.67 sec) H2-geo-3.inp OK ( 7.19 sec) H2-geo-4.inp OK ( 17.79 sec) H2-geo-5.inp OK ( 40.42 sec) Cu.inp OK ( 5.21 sec) H2O-debug-1.inp OK ( 8.14 sec) H2O-debug-2.inp OK ( 4.08 sec) H2O-debug-3.inp OK ( 2.90 sec) H2O-debug-4.inp OK ( 2.93 sec) H2O-debug-5.inp OK ( 14.91 sec) H2O-debug-6.inp OK ( 28.89 sec) H2O-debug-7.inp OK ( 24.39 sec) C2H4-meta.inp OK ( 3.52 sec) test-pdb.inp OK ( 8.12 sec) H2O+SC.inp OK ( 5.32 sec) spin_restraint.inp OK ( 7.55 sec) H2O-meta_g.inp OK ( 11.37 sec) H2O-meta_hydro.inp OK ( 12.98 sec) H2O-7.inp OK ( 5.31 sec) H2O_wavelet_free.inp OK ( 4.43 sec) H2O_wavelet_free2.inp OK ( 4.59 sec) H2O_wavelet_XZ.inp OK ( 3.58 sec) NO2-EFG-1.inp OK ( 3.69 sec) H2O-8.inp OK ( 3.43 sec) H2O-9.inp OK ( 16.59 sec) H.inp OK ( 3.14 sec) basis_none_1.inp OK ( 29.15 sec) basis_none_2.inp OK ( 21.37 sec) cell-1.inp OK ( 3.38 sec) cell-2.inp OK ( 3.12 sec) He3_multi_ddapc.inp OK ( 4.52 sec) N.inp OK ( 2.79 sec) N_notfixedMM.inp OK ( 2.82 sec) h2o-otdiag.inp OK ( 7.36 sec) h2o-diag.inp OK ( 2.09 sec) h2o-diag-sub.inp OK ( 3.32 sec) h2o-otdiag-lsd.inp OK ( 8.39 sec) H2O-extpot.inp OK ( 9.83 sec) H-extpot.inp OK ( 3.76 sec) H2O-analytic_vee.inp OK ( 12.84 sec) H2O-read_cube.inp OK ( 9.22 sec) 2H2O_meta_welltemp.inp OK ( 8.82 sec) ND3_meta_welltemp.inp OK ( 5.31 sec) H2O-gapw.inp OK ( 5.76 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-gpw-4 (77 of 303) done in 409.24 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-rel h2o-1.inp OK ( 15.28 sec) h2o-2.inp OK ( 14.60 sec) h2o-3.inp OK ( 45.47 sec) h2o-4.inp OK ( 52.69 sec) h2o-5.inp OK ( 45.30 sec) Hg_rel.inp OK ( 113.66 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-rel (78 of 303) done in 286.99 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-gpw-2-3 hcn_ts.inp OK ( 12.24 sec) hcn_ts_r.inp OK ( 12.00 sec) hcn_ts_kdimer.inp OK ( 9.78 sec) hcn_ts_fix_e.inp OK ( 23.98 sec) hcn_ts_fix_x.inp OK ( 24.50 sec) hcn_ts_fix_y.inp OK ( 24.40 sec) hcn_ts_fix_z.inp OK ( 24.80 sec) hcn_md.inp OK ( 15.39 sec) hcn_meta_coord.inp OK ( 17.58 sec) hcn_meta_chaincoord.inp OK ( 17.68 sec) hcn_meta_chaincoord_kind.inp OK ( 17.43 sec) H2O_meta_pop.inp OK ( 16.52 sec) H2O_meta_langevin.inp OK ( 19.90 sec) Au13ico_mtd.inp OK ( 83.44 sec) Au12_rmsd_AB_mtd.inp OK ( 58.78 sec) Au12_rmsd_A_mtd.inp OK ( 58.91 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-gpw-2-3 (79 of 303) done in 437.33 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp OK ( 170.90 sec) tyrosine_NVT.inp OK ( 34.95 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QMMM/SE/regtest-force-mixing (80 of 303) done in 205.85 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-plus_u H2O-rks-diag.inp OK ( 6.41 sec) H2O-rks-otcg.inp OK ( 7.17 sec) H2O-uks-diag.inp OK ( 6.72 sec) H2O-uks-otcg.inp OK ( 10.69 sec) H2O-rks-diag-mulliken.inp OK ( 6.09 sec) H2O-rks-otcg-mulliken.inp OK ( 14.58 sec) H2O-uks-diag-mulliken.inp OK ( 7.23 sec) H2O-uks-otcg-mulliken.inp OK ( 24.40 sec) H2O-rks-diag-lowdin.inp OK ( 3.56 sec) H2O-rks-otcg-lowdin.inp OK ( 1.86 sec) H2O-uks-diag-lowdin.inp OK ( 4.38 sec) H2O-uks-otcg-lowdin.inp OK ( 4.44 sec) H2O-rks-u_ramping.inp OK ( 16.27 sec) H2O-uks-u_ramping.inp OK ( 27.16 sec) H2O-rks-u_ramping_reset.inp OK ( 21.59 sec) H2O-uks-u_ramping_reset.inp OK ( 36.08 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-plus_u (81 of 303) done in 198.65 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp OK ( 23.72 sec) CH4-ADMMS-stress-tensor-numerical.inp OK ( 103.68 sec) H2O-ADMMP-OPTX.inp OK ( 7.05 sec) H2O-ADMMS.inp OK ( 9.16 sec) H2O-ADMMQ_debug_forces.inp OK ( 60.58 sec) O2-triplett-ADMMP-debug_forces.inp OK ( 79.73 sec) O2-triplett-ADMMS.inp OK ( 17.25 sec) H2O-ADMMS-OPTX.inp OK ( 9.23 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-admm-qps (82 of 303) done in 310.38 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-hfx H2O-hfx-1.inp OK ( 6.13 sec) H2O-hfx-2.inp OK ( 5.85 sec) H2O-hfx-3.inp OK ( 6.05 sec) CH-hfx-md.inp OK ( 15.67 sec) CH-hfx-md-2.inp OK ( 16.60 sec) H2O_pw.inp OK ( 10.06 sec) H2O_pw_a.inp OK ( 9.32 sec) H2O_pw_b.inp OK ( 8.61 sec) 4H2O-disk.inp OK ( 19.27 sec) 4H2O-mix-disk-ram.inp OK ( 19.57 sec) 4H2O-mix-disk-ram-on-the-fly.inp OK ( 47.64 sec) H2O-hfx-emd.inp OK ( 50.40 sec) H2O-hfx-emd-restart.inp OK ( 33.22 sec) H2O-hfx-emd-ngs.inp OK ( 37.86 sec) H2O-hfx-atprop.inp OK ( 5.38 sec) H2O-hfx-ls-emd.inp OK ( 31.60 sec) H2O-hfx-ls-rtp.inp OK ( 14.55 sec) H2O-hfx-ls-rtp-bch.inp OK ( 13.20 sec) H2O-hfx-ls-emd-bch.inp OK ( 29.54 sec) H2O-hfx-ls-emd-ngs.inp OK ( 37.22 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-hfx (83 of 303) done in 417.73 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-ot C2H4-init.inp OK ( 1.96 sec) C2H4.inp OK ( 6.68 sec) He2_ddapc_constraint.inp OK ( 7.46 sec) He2_ddapc_constraint-2.inp OK ( 7.43 sec) He2_ddapc_constraint-3.inp OK ( 8.71 sec) He2_none.inp OK ( 4.31 sec) He2_none_full_all.inp OK ( 8.92 sec) He2_none_full_single.inp OK ( 7.47 sec) He2_none_full_inverse.inp OK ( 8.00 sec) He2_lumos.inp OK ( 20.30 sec) H2O-geo-ot-evals.inp OK ( 3.91 sec) H2O-geo-ot-mols.inp OK ( 6.53 sec) H2O-geo-ot-pdos.inp OK ( 10.78 sec) H2O-geo-pdos.inp OK ( 9.72 sec) H2O-geo-pdos_comp.inp OK ( 14.94 sec) H2O-geo-ot-pdos-lumo-comp.inp OK ( 17.18 sec) H2O-geo-pdos_comp_list.inp OK ( 13.99 sec) H2O-geo-ot-lumo-all.inp OK ( 8.80 sec) sic_ddapc_rt.inp OK ( 4.18 sec) He2_ddapc_constraint-4.inp OK ( 7.34 sec) H2-BECKE-MD.inp OK ( 32.00 sec) H2-diffBECKE-ET_coupling.inp OK ( 18.10 sec) sic_energy.inp OK ( 2.64 sec) C2H4-elf.inp OK ( 4.72 sec) He_a_xyz.inp OK ( 1.61 sec) He_a_xz.inp OK ( 1.63 sec) He_a_yz.inp OK ( 1.50 sec) He_a_xy.inp OK ( 1.56 sec) He_a_x.inp OK ( 1.51 sec) He_a_y.inp OK ( 1.69 sec) He_a_z.inp OK ( 1.54 sec) H2O-geo-dos-1.inp OK ( 10.23 sec) H2O-geo-dos-2.inp OK ( 10.30 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-ot (84 of 303) done in 267.63 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-mp2-grad H2O_grad_mme.inp OK ( 34.42 sec) H2O_grad_gpw.inp OK ( 29.33 sec) H2_H2_no_freeHFX.inp OK ( 12.34 sec) O2_dyn.inp OK ( 14.21 sec) O2_dyn_mme.inp OK ( 35.90 sec) CH_dyn_screen.inp OK ( 23.79 sec) MOM_MP2_geoopt.inp OK ( 20.97 sec) H2O_MD_mme.inp OK ( 27.34 sec) H2_MP2_debug.inp OK ( 33.88 sec) H2O_grad_ri-hfx.inp OK ( 18.80 sec) O2_dyn_ri-hfx.inp OK ( 19.19 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-mp2-grad (85 of 303) done in 270.15 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/Fist/regtest-7-1 uo2_shell_nve.inp OK ( 5.36 sec) uo2_shell_nve_r.inp OK ( 5.17 sec) uo2_shell_nvt.inp OK ( 5.17 sec) uo2_shell_nvt_res.inp OK ( 7.21 sec) uo2_shell_nvt_res_2.inp OK ( 7.33 sec) uo2_shell_npti_b.inp OK ( 5.63 sec) uo2_shell_npti.inp OK ( 5.78 sec) uo2_shell_npt300.inp OK ( 5.80 sec) uo2_shell_npt_msd.inp OK ( 1.19 sec) uo2_nvt-1.inp OK ( 1.52 sec) uo2_nvt.inp OK ( 1.62 sec) uo2_nvt_0.inp OK ( 3.07 sec) uo2_nvt_1.inp OK ( 1.23 sec) uo2_nvt_2.inp OK ( 2.98 sec) uo2_nvt_3.inp OK ( 2.89 sec) uo2_nvt_4.inp OK ( 3.23 sec) uo2_shell_nvt_shnose.inp OK ( 5.26 sec) uo2_shell_nvt_shnose_r.inp OK ( 5.49 sec) uo2_shell_nvt_shnose_b.inp OK ( 5.49 sec) uo2_shell_nvt_shnose_c.inp OK ( 5.68 sec) uo2_shell_nvt_shnosemass.inp OK ( 5.39 sec) uo2_shell_nvt_shnosemass_r.inp OK ( 6.09 sec) uo2_shell_nve_shnose.inp OK ( 8.37 sec) uo2_shell_nvt_tkind.inp OK ( 5.20 sec) uo2_shell_nvt_tkind_1.inp OK ( 5.31 sec) uo2_shell_nvt_shCSVR.inp OK ( 5.70 sec) uo2_shell_nvt_shCSVR_NOSE.inp OK ( 5.08 sec) uo2_shell_nvt_shCSVR_R.inp OK ( 5.44 sec) uo2_shell_npe_1.inp OK ( 5.70 sec) uo2_shell_npe_2.inp OK ( 5.56 sec) uo2_shell_npe_2res.inp OK ( 5.92 sec) uo2_shell_npe_3.inp OK ( 5.71 sec) uo2_shell_npe_4.inp OK ( 5.80 sec) uo2_shell_npe_5.inp OK ( 5.87 sec) uo2_shell_npe_6.inp OK ( 6.23 sec) uo2_shell_nve_vdt.inp OK ( 11.33 sec) uo2_shell_nve_vdt_r.inp OK ( 11.27 sec) uo2_shell_npt_vdt.inp OK ( 12.09 sec) uo2_shell_npt_vdt_2.inp OK ( 12.57 sec) uo2_shell_nve_dsc.inp OK ( 9.95 sec) uo2_shell_npt_dsc.inp OK ( 20.60 sec) uo2_shell_nve_zbl.inp OK ( 8.47 sec) uo2_shell_nve_cascade.inp OK ( 8.23 sec) UO2-4x4x4-core-forces.inp OK ( 5.18 sec) UO2-4x4x4-core-shell-debug.inp OK ( 6.79 sec) UO2-4x4x4-shell-forces.inp OK ( 4.68 sec) UO2-4x4x4-autofit.inp OK ( 5.30 sec) UO2-2x2x2-conn_user.inp OK ( 1.35 sec) UO2-2x2x2-conn_user_nvt.inp OK ( 1.65 sec) UO2-2x2x2-coord-0.inp OK ( 1.38 sec) UO2-2x2x2-coord-1.inp OK ( 1.40 sec) UO2-2x2x2-coord-2.inp OK ( 1.35 sec) UO2-2x2x2-coord-3.inp OK ( 1.39 sec) UO2-2x2x2-coord-scaled-1.inp OK ( 1.44 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/Fist/regtest-7-1 (86 of 303) done in 300.91 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp OK ( 38.21 sec) Ar_mixed_planar.inp OK ( 35.01 sec) Ar_mixed_aa_planar-ns_cell.inp OK ( 7.13 sec) Ar_spatial_dep_dielec.inp OK ( 28.20 sec) Ar_mixed_aa_planar-osc-field.inp OK ( 75.49 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-ps-implicit-1-3 (87 of 303) done in 184.04 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp OK ( 71.37 sec) H2O_mixed_periodic_planar.inp OK ( 79.76 sec) H2O_spatial_rho_dep_dielec.inp OK ( 43.58 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-ps-implicit-2-2 (88 of 303) done in 194.72 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-pao-1 H2_ref.inp OK ( 3.29 sec) H2_pao_exp.inp OK ( 34.50 sec) H2_pao_fock.inp OK ( 31.87 sec) H2_pao_rotinv.inp OK ( 9.61 sec) H2_pao_gth.inp OK ( 19.42 sec) H2_pao_MD.inp OK ( 14.36 sec) H2_pao_exp_checkgrad.inp OK ( 5.88 sec) H2_pao_fock_checkgrad.inp OK ( 10.02 sec) H2_pao_rotinv_checkgrad.inp OK ( 6.77 sec) H2_pao_gth_checkgrad.inp OK ( 18.30 sec) H2_pao_fock_checkforces.inp OK ( 10.20 sec) H2_pao_rotinv_checkforces.inp OK ( 10.24 sec) H2O_hybrid_ML.inp OK ( 4.95 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-pao-1 (89 of 303) done in 179.42 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-gpw-3 H+.inp OK ( 2.41 sec) H+.TI.inp OK ( 2.09 sec) He2H-.inp OK ( 2.25 sec) H+-bloechl.inp OK ( 1.97 sec) He2H-bloechl-md.inp OK ( 3.17 sec) He2H-bloechl.inp OK ( 2.04 sec) H2O-bloechl.inp OK ( 7.93 sec) H2O-bloechl-Spl.inp OK ( 8.30 sec) H2O-bloechl-restraint.inp OK ( 9.96 sec) CN.inp OK ( 2.04 sec) rsgrid-dist-1.inp OK ( 10.63 sec) 2H2O_bsse.inp OK ( 4.36 sec) 2H2O_bsse_r.inp OK ( 3.16 sec) 3H2O_bsse.inp OK ( 6.97 sec) 3H2O_bsse_multi_LIST.inp OK ( 7.14 sec) OH-H2O-bsse.inp OK ( 17.16 sec) H2O-langevin-1.inp OK ( 3.66 sec) H2O-langevin-2.inp OK ( 2.93 sec) H2O-ref-1.inp OK ( 4.90 sec) H2O-ref-2.inp OK ( 3.05 sec) H2O-ata.inp OK ( 3.61 sec) CN-lowdin.inp OK ( 2.18 sec) H-ROKS.inp OK ( 2.69 sec) N-ROKS.inp OK ( 2.76 sec) O2-ROKS.inp OK ( 8.11 sec) H+solv1.inp OK ( 7.52 sec) H2O-solv.inp OK ( 6.83 sec) H2O-solv2.inp OK ( 7.03 sec) H2O-xc_none.inp OK ( 5.36 sec) dynamics.inp OK ( 2.24 sec) CH3OH.inp OK ( 2.11 sec) rsgrid-dist-2.inp OK ( 7.40 sec) rsgrid-dist-3.inp OK ( 7.34 sec) dynamics-2.inp OK ( 7.26 sec) ghost_overlap.inp OK ( 5.03 sec) ghost_overlap_vdw.inp OK ( 5.07 sec) NO2-mulliken.inp OK ( 7.46 sec) NO2-lowdin.inp OK ( 7.05 sec) O2-UKS-GPW-relax_multip.inp OK ( 2.98 sec) H2O-UKS-GPW-relax_multip.inp OK ( 14.55 sec) O2-UKS-OTdiag-relax_multip.inp OK ( 42.84 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-gpw-3 (90 of 303) done in 263.56 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QMMM/QS/regtest-1 Ar-qmmm.inp OK ( 1.75 sec) H2O-qmmm-gauss-1.inp OK ( 17.22 sec) H2O-qmmm-gauss-2.inp OK ( 3.19 sec) H2O-qmmm-gauss-3.inp OK ( 3.63 sec) H2O-qmmm-gauss-4.inp OK ( 5.71 sec) H2O-qmmm-gauss-5.inp OK ( 3.16 sec) H2O-qmmm-gauss-6.inp OK ( 2.83 sec) H2O-qmmm-gauss-7.inp OK ( 2.85 sec) H2O-qmmm-gauss-8.inp OK ( 3.04 sec) H2O-qmmm-gauss-9.inp OK ( 2.92 sec) H2O-qmmm-gauss-10.inp OK ( 2.59 sec) H2O-qmmm-gauss-11.inp OK ( 3.70 sec) H2O-qmmm-gauss-12.inp OK ( 3.24 sec) H2O-qmmm-gauss-13.inp OK ( 6.08 sec) H2O-qmmm-none-1.inp OK ( 4.16 sec) H2O-qmmm-gauss-14.inp OK ( 10.62 sec) H2O-qmmm-gauss-15.inp OK ( 3.33 sec) H2O-qmmm-gauss-16.inp OK ( 5.68 sec) H2O-qmmm-gauss-17.inp OK ( 5.56 sec) H2O-qmmm-gauss-18.inp OK ( 8.60 sec) H2O-qmmm-gauss-19.inp OK ( 8.56 sec) H2O-qmmm-none-force-mixing-1.inp OK ( 43.51 sec) H2O-qmmm-gauss-force-mixing-1.inp OK ( 60.76 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QMMM/QS/regtest-1 (91 of 303) done in 212.66 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-rtp-3 wfn_mix_0.inp OK ( 12.95 sec) wfn_mix_1.inp OK ( 6.68 sec) wfn_mix_2.inp OK ( 23.69 sec) wfn_mix_loc-0.inp OK ( 18.99 sec) wfn_mix_loc-1.inp OK ( 9.05 sec) wfn_mix_loc_mark-0.inp OK ( 18.62 sec) wfn_mix_loc_mark-1.inp OK ( 6.50 sec) H2O_excit_emd.inp OK ( 18.38 sec) H2O-delta-01.inp OK ( 43.66 sec) H2O-delta-02.inp OK ( 22.22 sec) H2O-delta-03.inp OK ( 41.67 sec) H2O-delta-04.inp OK ( 20.85 sec) H2O_added_mos_emd.inp OK ( 10.67 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-rtp-3 (92 of 303) done in 253.93 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/Fist/regtest-12 water_3_dist_2.inp OK ( 3.29 sec) water_3_dist_3.inp OK ( 3.44 sec) water32_hbonds_3.inp OK ( 1.17 sec) water32_hbonds_4.inp OK ( 1.26 sec) water_massive.inp OK ( 8.28 sec) water_3_dist_startC.inp OK ( 3.36 sec) acn-3.inp OK ( 3.32 sec) H2O-fixd-rest.inp OK ( 1.44 sec) H2O-fixd-rest-2.inp OK ( 1.29 sec) H2O-restraint_1.inp OK ( 1.36 sec) H2O-restraint_2.inp OK ( 1.32 sec) ethene_colv3.inp OK ( 2.58 sec) nh3_4x6_fixd.inp OK ( 1.98 sec) water_3_g3x3_fxd.inp OK ( 2.53 sec) test_pair.inp OK ( 1.03 sec) test_ub1.inp OK ( 0.91 sec) test_ub2.inp OK ( 1.03 sec) mfi.inp OK ( 3.73 sec) water_3_dist_inter.inp OK ( 3.31 sec) water_3_dist_inter2.inp OK ( 3.66 sec) water_3_dist_mix.inp OK ( 3.71 sec) H2O-constr_1_ext.inp OK ( 1.30 sec) H2O-restraint_1_ext.inp OK ( 1.29 sec) nh3_4x6_ext.inp OK ( 1.80 sec) nh3_r4x6_ext.inp OK ( 1.98 sec) water_3_g3x3_ext.inp OK ( 3.35 sec) water_3_rg3x3_ext.inp OK ( 3.35 sec) H2OFe-5_75-3.inp OK ( 4.61 sec) H2OFe-5_75-4.inp OK ( 4.34 sec) H2OFe-5_75-5.inp OK ( 5.12 sec) H2OFe-5_75-6.inp OK ( 5.13 sec) H2OFe-5_75-7.inp OK ( 5.20 sec) water_3_dist_2_restr.inp OK ( 3.50 sec) interface.inp OK ( 1.27 sec) interface-2.inp OK ( 1.14 sec) mfi_geo.inp OK ( 3.45 sec) mfi_geo2.inp OK ( 5.24 sec) mfi_geo3.inp OK ( 6.13 sec) nh3_fixd_x.inp OK ( 2.60 sec) nh3_fixd_xy.inp OK ( 2.55 sec) nh3_fixd_y.inp OK ( 2.82 sec) nh3_fixd_z.inp OK ( 2.61 sec) argon_opt_cell.inp OK ( 19.87 sec) argon_opt_cell_ks.inp OK ( 15.32 sec) argon_opt_cell_md.inp OK ( 2.88 sec) Si_tersoff.inp OK ( 4.72 sec) nptf_ortho.inp OK ( 2.44 sec) nptf_ortho_screen.inp OK ( 2.35 sec) bonded-1.inp OK ( 1.29 sec) bonded-2.inp OK ( 1.24 sec) ch4legendre.inp OK ( 0.95 sec) bonded-3.inp OK ( 1.28 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/Fist/regtest-12 (93 of 303) done in 175.08 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/ATOM/regtest-pseudo C-HF-q4.inp OK ( 32.02 sec) C-HF-q4-semi.inp OK ( 24.96 sec) C-rsPBE-q4-semi.inp OK ( 30.05 sec) C-rsPBE-q4-num.inp OK ( 10.29 sec) C-rsPBE-q4-num-herm.inp OK ( 9.58 sec) H-B3LYP-q1.inp OK ( 29.17 sec) O-B97-q6.inp OK ( 41.87 sec) O-PBE0-q6.inp OK ( 17.96 sec) O_KG.inp OK ( 1.20 sec) C_nlcc_1.inp OK ( 1.27 sec) C_nlcc_2.inp OK ( 3.22 sec) C_nlcc_3.inp OK ( 45.58 sec) C_nlcc_4.inp OK ( 144.17 sec) upf1.inp OK ( 1.80 sec) upf2.inp OK ( 1.83 sec) ecp1.inp OK ( 1.17 sec) ecp2.inp OK ( 1.24 sec) ecp3.inp OK ( 1.34 sec) C_basis1.inp OK ( 1.54 sec) C_basis2.inp OK ( 1.02 sec) C_basis3.inp OK ( 1.49 sec) C_grb.inp OK ( 3.04 sec) C_grb2.inp OK ( 2.85 sec) Li_NLCC.inp OK ( 11.51 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/ATOM/regtest-pseudo (94 of 303) done in 420.17 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-ps-implicit-2-1 H2O_periodic.inp OK ( 90.57 sec) H2plus2_implicit_md.inp OK ( 64.92 sec) Hplus_dbl_cstr_md.inp OK ( 35.19 sec) H2O_dbl_cstr_otcg.inp OK ( 36.76 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-ps-implicit-2-1 (95 of 303) done in 227.44 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-ri-rpa RI_RPA_H2O.inp OK ( 17.59 sec) RI_RPA_H2O_overlap_metric.inp OK ( 17.22 sec) RI_RPA_CH3.inp OK ( 22.00 sec) RI_RPA_H2O_SYRK.inp OK ( 15.37 sec) RI_RPA_minimax_H_atom.inp OK ( 8.61 sec) RI_RPA_H2O_minimax.inp OK ( 17.18 sec) RI_RPA_H2O_PBE0.inp OK ( 18.73 sec) RI_RPA_H2O_PBE0_ADMM1.inp OK ( 23.96 sec) RI_RPA_H2O_Obara_Saika.inp OK ( 9.38 sec) RI_RPA_H2O_svd.inp OK ( 16.78 sec) RI_RPA_H2O_overlap_metric_svd.inp OK ( 15.36 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-ri-rpa (96 of 303) done in 182.18 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/SE/regtest-3-2 H2_check.inp OK ( 1.02 sec) O2.inp OK ( 7.40 sec) H2O-3.inp OK ( 22.38 sec) N3-rp_colvar.inp OK ( 26.38 sec) Periclase.inp OK ( 8.52 sec) Periclase_2.inp OK ( 16.83 sec) H2O-MNDO-KDSOd.inp OK ( 8.92 sec) LM-KSDO.inp OK ( 13.87 sec) LM-KSDO-D.inp OK ( 20.66 sec) SiO2.inp OK ( 21.98 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/SE/regtest-3-2 (97 of 303) done in 147.96 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-gpw-8 bug_ai_moments.inp OK ( 2.15 sec) si8_broy_stm.inp OK ( 11.19 sec) si8_broy_wc.inp OK ( 8.46 sec) si8_broy_wc_crazy.inp OK ( 9.92 sec) si8_broy_wc_crazy_ene.inp OK ( 9.96 sec) si8_broy_dav_t300.inp OK ( 14.81 sec) si8_broy_dav_t300_r.inp OK ( 21.26 sec) si8_broy_dav_t5000_r.inp OK ( 16.02 sec) si8_broy_dav_t300_lsd.inp OK ( 28.63 sec) si8_broy_std_md.inp OK ( 40.91 sec) si8_broy_dav_md.inp OK ( 42.33 sec) si8_broy_davsparse_md.inp OK ( 39.97 sec) si8_broy_ch.inp OK ( 26.16 sec) mao_1.inp OK ( 27.31 sec) mao_2.inp OK ( 26.98 sec) mao_3.inp OK ( 27.97 sec) mao_4.inp OK ( 29.25 sec) mao_5.inp OK ( 9.13 sec) local_energy.inp OK ( 10.92 sec) local_stress.inp OK ( 49.73 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-gpw-8 (98 of 303) done in 453.06 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp OK ( 16.82 sec) O2-UKS-NMR-2.inp OK ( 19.08 sec) O2-UKS-NMR-3.inp OK ( 17.42 sec) O2-UKS-NMR-4.inp OK ( 7.76 sec) O2-UKS-NMR-5.inp OK ( 15.78 sec) O2-UKS-NMR-6.inp OK ( 18.47 sec) O2-UKS-NMR-7.inp OK ( 18.48 sec) O2-UKS-NMR-8.inp OK ( 19.48 sec) O2-UKS-NMR-9.inp OK ( 17.35 sec) O2-UKS-NMR-10.inp OK ( 18.33 sec) O2-UKS-NMR-11.inp OK ( 19.12 sec) O2-UKS-NMR-12.inp OK ( 18.12 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-nmr-uks-1 (99 of 303) done in 206.20 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp OK ( 11.63 sec) evGW_H2O_PBE_default_values.inp OK ( 12.43 sec) G0W0_H2O_PBE_GAPW.inp OK ( 13.85 sec) G0W0_H2O_PBE0.inp OK ( 13.99 sec) G0W0_H2O_PBE0_30_pts.inp OK ( 21.84 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp OK ( 12.61 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp OK ( 12.00 sec) G0W0_H2O_PBE_periodic.inp OK ( 30.37 sec) G0W0_OH_PBE.inp OK ( 20.23 sec) G0W0_kpoints_from_Gamma.inp OK ( 8.36 sec) G0W0_kpoints_from_Gamma_RI_regularization_1E-3.inp OK ( 5.44 sec) G0W0_OH_PBE_svd.inp OK ( 19.67 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-gw-cubic (100 of 303) done in 182.42 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp OK ( 7.65 sec) ZrF2-PM6.inp OK ( 3.56 sec) Hg_cat.inp OK ( 1.31 sec) Hg_dicat.inp OK ( 1.14 sec) Hg_dicat2.inp OK ( 1.11 sec) Hg_dicat3.inp OK ( 1.06 sec) Fe2.inp OK ( 2.19 sec) FeC.inp OK ( 1.61 sec) FeH_1cat.inp OK ( 1.65 sec) FeH_7cat.inp OK ( 1.63 sec) FeH_8cat.inp OK ( 1.65 sec) FeH_9cat.inp OK ( 1.04 sec) Pt-cis-2xpet3Cl2-si.inp OK ( 6.80 sec) Pt-cis-2xpet3Cl2-si-noc.inp OK ( 7.57 sec) CH3Cl2.inp OK ( 3.97 sec) c2h5cl.inp OK ( 33.04 sec) sio2.inp OK ( 11.35 sec) stp1.inp OK ( 1.57 sec) stp2.inp OK ( 1.52 sec) stp3.inp OK ( 1.74 sec) stp4.inp OK ( 1.38 sec) stp6.inp OK ( 1.45 sec) scan_zn_1w_cp2k.inp OK ( 6.84 sec) zn_1w_debug.inp OK ( 31.30 sec) H2O-32.inp OK ( 10.80 sec) O2-UKS-MNDO-relax_multip.inp OK ( 1.90 sec) 2h2o_disp1.inp OK ( 1.41 sec) 2h2o_disp2.inp OK ( 1.24 sec) 2h2o_disp3.inp OK ( 1.81 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/SE/regtest-2-2 (101 of 303) done in 151.29 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-xc 1He_PBE.inp OK ( 0.94 sec) 1He_PBEsol.inp OK ( 0.97 sec) 1He_PBE0.inp OK ( 0.94 sec) 1He_PBEsol0.inp OK ( 1.02 sec) 3He_PBE.inp OK ( 1.04 sec) 3He_PBEsol.inp OK ( 0.97 sec) 3He_PBE0.inp OK ( 1.10 sec) 3He_PBEsol0.inp OK ( 0.97 sec) 1Ne_PBE.inp OK ( 0.92 sec) 1Ne_PBEsol.inp OK ( 1.09 sec) 1Ne_PBE0.inp OK ( 1.02 sec) 1Ne_PBEsol0.inp OK ( 1.02 sec) 1H2_PBE.inp OK ( 32.03 sec) 3H2_PBE.inp OK ( 54.82 sec) 1H2_PBEsol.inp OK ( 33.33 sec) 3H2_PBEsol.inp OK ( 56.22 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-xc (102 of 303) done in 188.39 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-tddfpt-lri h2o_lri01_only_es.inp OK ( 38.74 sec) h2o_lri02_es_and_gs.inp OK ( 39.36 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-tddfpt-lri (103 of 303) done in 78.10 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-as-1 h2_gapw_2-2.inp OK ( 9.65 sec) h2_gapw_2-2.inp OK ( 9.62 sec) h2_gapw_2-3.inp OK ( 10.29 sec) h2_gapw_2-3.inp OK ( 10.63 sec) h2_gapw_2-4.inp OK ( 12.39 sec) h2_gapw_2-4.inp OK ( 11.81 sec) h2_gapw_pp_2-2.inp OK ( 9.75 sec) h2_gapw_pp_2-2.inp OK ( 10.15 sec) h2_gapw_pp_2-3.inp OK ( 10.55 sec) h2_gapw_pp_2-3.inp OK ( 10.36 sec) h2_gapw_pp_2-4.inp OK ( 11.91 sec) h2_gapw_pp_2-4.inp OK ( 11.93 sec) h2_gpw_pp_2-2.inp OK ( 8.27 sec) h2_gpw_pp_2-2.inp OK ( 8.46 sec) h2_gpw_pp_2-3.inp OK ( 9.60 sec) h2_gpw_pp_2-3.inp OK ( 9.19 sec) h2_gpw_pp_2-4.inp OK ( 10.43 sec) h2_gpw_pp_2-4.inp OK ( 10.28 sec) h2o_gapw_2-2.inp OK ( 11.88 sec) h2o_gapw_2-2.inp OK ( 13.04 sec) ch2_gapw_2-3.inp OK ( 21.40 sec) ch2_gapw_2-3.inp OK ( 22.44 sec) ch2_gapw_pp_2-3.inp OK ( 23.71 sec) ch2_gapw_pp_2-3.inp OK ( 22.90 sec) ch2_gpw_pp_2-3.inp OK ( 20.98 sec) ch2_gpw_pp_2-3.inp OK ( 21.29 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-as-1 (104 of 303) done in 342.90 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp OK ( 11.04 sec) H2O_pbe_libxc_tddfpt-s.inp OK ( 11.42 sec) H2O_lda_libxc_tddfpt-s.inp OK ( 10.85 sec) H2O_pbe_libxc_tddfpt-t_uks.inp OK ( 21.47 sec) H2O-hybrid-b3lyp_libxc.inp OK ( 8.31 sec) H2O-hybrid-wb97mv-libxc.inp OK ( 22.30 sec) H2O-hybrid-cam-lda0.inp OK ( 7.31 sec) H2O_lda_libxc_tddfpt-t_uks.inp OK ( 19.16 sec) H2O-tpssx_libxc.inp OK ( 8.15 sec) diamond_br89_libxc_uks.inp OK ( 91.61 sec) diamond_br89_libxc.inp OK ( 66.06 sec) H2O-tpss_lsd.inp OK ( 18.84 sec) H2O-old_interface.inp OK ( 4.29 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-libxc (105 of 303) done in 300.80 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-lvlshift c2h2-gpw-inverse.inp OK ( 20.59 sec) c2h2-gpw-inverse.inp OK ( 21.28 sec) c2h2-gpw-off.inp OK ( 21.31 sec) c2h2-gpw-off.inp OK ( 21.28 sec) c2h2-gpw-reduce.inp OK ( 20.50 sec) c2h2-gpw-reduce.inp OK ( 20.29 sec) c2h2-gpw-restore.inp OK ( 21.01 sec) c2h2-gpw-restore.inp OK ( 20.68 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-lvlshift (106 of 303) done in 166.93 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QMMM/SE/regtest water_3.inp OK ( 2.23 sec) mol.inp OK ( 42.41 sec) h2_dbg_0.inp OK ( 1.56 sec) h2_dbg_1.inp OK ( 1.78 sec) h2_dbg_-2_2.inp OK ( 1.15 sec) h2_dbg_-2.inp OK ( 1.17 sec) water_3_fdbg.inp OK ( 4.70 sec) water_3_fdbg_inv.inp OK ( 4.95 sec) water_3_full.inp OK ( 3.00 sec) water_3_full_num.inp OK ( 2.96 sec) water_3_NOwalls.inp OK ( 9.73 sec) water_3_walls.inp OK ( 10.42 sec) water_3_walls_q.inp OK ( 10.40 sec) zwitt.inp OK ( 10.24 sec) mol_CSVR_gen1.inp OK ( 16.27 sec) mol_CSVR_gen2.inp OK ( 16.50 sec) mol_CSVR_gen3.inp OK ( 17.60 sec) mol_sph_cut.inp OK ( 19.70 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QMMM/SE/regtest (107 of 303) done in 176.76 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-gapw-1 CO.inp OK ( 2.31 sec) CO_xastphh.inp OK ( 3.74 sec) CO_xastphh_r.inp OK ( 6.52 sec) CO_xastpfh.inp OK ( 8.23 sec) CH3SH_xastpfh_overlap.inp OK ( 53.65 sec) CH3SH_xastpfh_list.inp OK ( 15.98 sec) c8_pmix_gapw_all.inp OK ( 21.22 sec) c8_pmix_gapw_all_xashh.inp OK ( 16.75 sec) c8_broy_gapw_all.inp OK ( 5.26 sec) c8_broy_gapw_all_xashh.inp OK ( 16.64 sec) CO_xastpfh_gsot.inp OK ( 10.86 sec) CO_xastpflex.inp OK ( 29.30 sec) CO_xastpflex_c0.3l0.7.inp OK ( 5.84 sec) CO_xastpflex_c0.3.inp OK ( 4.72 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-gapw-1 (108 of 303) done in 201.02 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-hfx-periodic H2O-trunc-2.inp OK ( 6.93 sec) H2O-trunc-auto.inp OK ( 9.46 sec) H2O-coul-0.inp OK ( 5.91 sec) H2O-trunc-auto-md.inp OK ( 9.65 sec) CH3-trunc-auto.inp OK ( 9.20 sec) CH3-trunc-1.inp OK ( 12.39 sec) CH3-trunc-auto-md.inp OK ( 21.35 sec) CH3-coul-0.inp OK ( 10.90 sec) h2o-respa.inp OK ( 56.17 sec) h2o-respa_restart.inp OK ( 35.74 sec) H2O-id-auto.inp OK ( 5.57 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-hfx-periodic (109 of 303) done in 183.26 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp OK ( 26.94 sec) CH3-PBE0.inp OK ( 21.73 sec) CH3-PBE0_TC.inp OK ( 40.51 sec) CH4-HSE06.inp OK ( 19.82 sec) CH4-HSE06_2.inp OK ( 19.90 sec) CH4-HSE06_TC_2.inp OK ( 25.65 sec) CH4-rsLDA.inp OK ( 23.27 sec) CH4-PBE0.inp OK ( 16.50 sec) CH4-PBE0_TC.inp OK ( 26.11 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-hfx-wfn-fitting (110 of 303) done in 220.42 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-nmr-6 ch4-gapw-1.inp OK ( 6.54 sec) ch4-gapw-2.inp OK ( 4.33 sec) ch4-gapw-3.inp OK ( 6.63 sec) ch4-gapw-4.inp OK ( 6.54 sec) ch4-gapw-5.inp OK ( 6.03 sec) no-gapw-1.inp OK ( 14.05 sec) no-gapw-2.inp OK ( 6.85 sec) no-gapw-3.inp OK ( 7.77 sec) no-gapw-4.inp OK ( 12.05 sec) no-gapw-5.inp OK ( 5.71 sec) ch4-gapw-1-distributed.inp OK ( 6.35 sec) ch4-gapw-1-replicated.inp OK ( 7.32 sec) no-gapw-1-distributed.inp OK ( 13.00 sec) no-gapw-1-replicated.inp OK ( 14.47 sec) w2_qmmm-1.inp OK ( 6.63 sec) w2_qmmm-2.inp OK ( 5.79 sec) w2_qmmm-3.inp OK ( 4.52 sec) ch4-gapw-gpw-1.inp OK ( 3.39 sec) no-gapw-gpw-1.inp OK ( 4.21 sec) h2-gapw-1.inp OK ( 2.17 sec) ch3m-gapw-1.inp OK ( 7.43 sec) ch3p-gapw-1.inp OK ( 6.49 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-nmr-6 (111 of 303) done in 158.28 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp OK ( 15.30 sec) CH2Oplus_tddfpt_stda-lsd.inp OK ( 36.27 sec) CH2O_tddfpt_stda-pbe-s.inp OK ( 9.14 sec) CH2O_tddfpt_stda-pbe-s_doexchange.inp OK ( 9.08 sec) CH2O_tddfpt_stda-xtb-s.inp OK ( 1.47 sec) CH2O_stda-xtb-s.inp OK ( 1.44 sec) H2O_tddfpt_stda-pbe-s.inp OK ( 7.17 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp OK ( 14.89 sec) H2O_tddfpt_stda-pbe-t.inp OK ( 6.99 sec) H2O_tddfpt_stda-pbe0-s.inp OK ( 9.33 sec) H2O_tddfpt_stda-pbe0-t.inp OK ( 8.25 sec) H2O_tddfpt_stda-s-1.inp OK ( 3.13 sec) NO_tddfpt_stda-s-1.inp OK ( 11.83 sec) water_xTB.inp OK ( 22.41 sec) water_xTBi_NTO.inp OK ( 26.00 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-tddfpt-stda (112 of 303) done in 182.70 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-gapw H2O-gapw-gth.inp OK ( 2.94 sec) H2O-gapw-all.inp OK ( 3.62 sec) H2O-gapw-all_localize.inp OK ( 2.12 sec) H2O-gapw-all_localize_crazy.inp OK ( 1.94 sec) H2O-gapw-all_loc_list.inp OK ( 2.06 sec) H2O-gapwxc-gth.inp OK ( 5.76 sec) H2S-gapw.inp OK ( 3.27 sec) HF_gapw_all_LB.inp OK ( 3.53 sec) OF_gapw_all_lsd_LB.inp OK ( 6.65 sec) H-gapw-all.inp OK ( 2.14 sec) He2-all.inp OK ( 2.96 sec) He2-all-md.inp OK ( 9.93 sec) H2O-gapw-gth-pvh.inp OK ( 3.07 sec) H2O-gapw-all_noortho.inp OK ( 7.40 sec) H2O-gapw-all_localize_noortho.inp OK ( 2.87 sec) H2O-gapw-all_localize_crazy_noortho.inp OK ( 3.11 sec) Be_GAPW.inp OK ( 2.32 sec) Na_atom.inp OK ( 15.56 sec) h2o_dist.inp OK ( 6.30 sec) H2S-gapw-gop.inp OK ( 8.44 sec) H2S-gapw-ot.inp OK ( 3.24 sec) H2S-gapw-gop-ot.inp OK ( 6.83 sec) xrd.inp OK ( 4.57 sec) HF_gapw_TPSS.inp OK ( 121.53 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-gapw (113 of 303) done in 232.18 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-almo-2 almo-fullx.inp OK ( 13.06 sec) almo-no-deloc.inp OK ( 11.54 sec) s-almo-no-deloc.inp OK ( 35.07 sec) s-almo-no-deloc-odd-ne.inp OK ( 38.07 sec) FH-chain.inp OK ( 12.48 sec) ion-pair.inp OK ( 104.33 sec) LiF.inp OK ( 48.00 sec) zero-electron-frag.inp OK ( 20.42 sec) matrix-iterate.inp OK ( 61.44 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-almo-2 (114 of 303) done in 344.41 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-ri-mp2 RI_MP2_H2O.inp OK ( 19.54 sec) RI_MP2_H2O_MME.inp OK ( 6.09 sec) RI_MP2_H2O_NONORTHO_MME.inp OK ( 25.62 sec) RI_MP2_CH3.inp OK ( 11.27 sec) RI_MP2_CH3_auto.inp OK ( 11.59 sec) RI_MP2_H2O_svd.inp OK ( 8.52 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-ri-mp2 (115 of 303) done in 82.64 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/MC/regtest MC_QS.inp OK ( 7.83 sec) MC_QS_restart.inp OK ( 9.61 sec) GEMC_NpT_box1.inp OK ( 4.78 sec) GEMC_NVT_box1.inp OK ( 4.19 sec) GEMC_swap_box1.inp OK ( 8.29 sec) canonical.inp OK ( 1.25 sec) canonical_bias.inp OK ( 2.14 sec) virial.inp OK ( 2.44 sec) hmc.inp OK ( 36.80 sec) MC_QS_cluster.inp OK ( 76.92 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/MC/regtest (116 of 303) done in 154.24 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/Fist/regtest-opt geo_opt_bfgs.inp OK ( 1.97 sec) geo_opt_cg_2pnt.inp OK ( 2.26 sec) geo_opt_cg_fit.inp OK ( 3.66 sec) geo_opt_cg_gold.inp OK ( 3.01 sec) geo_opt_lbfgs.inp OK ( 1.75 sec) cell_opt_direct_bfgs.inp OK ( 2.90 sec) cell_opt_direct_cg_2pnt.inp OK ( 3.92 sec) cell_opt_direct_cg_gold.inp OK ( 8.31 sec) cell_opt_direct_lbfgs.inp OK ( 2.16 sec) cell_opt_bfgs_geo_opt_bfgs.inp OK ( 7.15 sec) cell_opt_bfgs_geo_opt_lbfgs.inp OK ( 5.32 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp OK ( 10.47 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp OK ( 8.14 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp OK ( 5.02 sec) cs_geo_opt_bfgs.inp OK ( 2.20 sec) cs_geo_opt_cg_2pnt.inp OK ( 2.04 sec) cs_geo_opt_cg_fit.inp OK ( 4.69 sec) cs_geo_opt_cg_gold.inp OK ( 3.97 sec) cs_geo_opt_lbfgs.inp OK ( 1.54 sec) cs_cell_opt_direct_bfgs.inp OK ( 2.64 sec) cs_cell_opt_direct_cg_2pnt.inp OK ( 3.05 sec) cs_cell_opt_direct_cg_gold.inp OK ( 7.19 sec) cs_cell_opt_direct_lbfgs.inp OK ( 1.76 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp OK ( 4.32 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp OK ( 3.64 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp OK ( 6.49 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp OK ( 4.31 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp OK ( 3.84 sec) mc_cs_geo_opt_lbfgs.inp OK ( 2.48 sec) cell_sym_cubic.inp OK ( 5.69 sec) cell_sym_hexagonal.inp OK ( 6.56 sec) cell_sym_monoclinic.inp OK ( 7.08 sec) cell_sym_monoclinic_gamma_ab.inp OK ( 6.42 sec) cell_sym_none.inp OK ( 6.18 sec) cell_sym_orthorhombic.inp OK ( 6.81 sec) cell_sym_rhombohedral.inp OK ( 5.12 sec) cell_sym_tetragonal_ab.inp OK ( 6.10 sec) cell_sym_tetragonal_ac.inp OK ( 5.38 sec) cell_sym_tetragonal_bc.inp OK ( 5.98 sec) cell_sym_tetragonal.inp OK ( 5.71 sec) cell_sym_triclinic.inp OK ( 6.05 sec) cell_opt_constraint_none.inp OK ( 10.07 sec) cell_opt_constraint_xy.inp OK ( 11.63 sec) cell_opt_constraint_z.inp OK ( 10.44 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/Fist/regtest-opt (117 of 303) done in 225.41 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-gapw-4 CO.inp OK ( 3.60 sec) CO_xastpxfh.inp OK ( 7.52 sec) CO_xastpxfh_locall.inp OK ( 11.02 sec) CO_xastpxfh_150Ry.inp OK ( 11.96 sec) CO_xastpxfh_pdos.inp OK ( 10.44 sec) H2O_gpw.inp OK ( 9.80 sec) Ne-BP.inp OK ( 10.56 sec) H2O_gpw_full_gapw.inp OK ( 10.55 sec) H2O_Onopaw.inp OK ( 9.84 sec) H2O_allnopaw.inp OK ( 45.70 sec) H2O_Hnopaw_pp.inp OK ( 2.24 sec) H_hf_gapw_forcepaw.inp OK ( 4.20 sec) H_hf_gapw_nopaw.inp OK ( 4.19 sec) H_hf_gapw_nopaw_full.inp OK ( 3.79 sec) H2O_Onopaw_gop.inp OK ( 8.88 sec) Fe.inp OK ( 2.69 sec) H2O_constant_extpot_GAPW.inp OK ( 8.58 sec) H2O_uniform_efield_GAPW.inp OK ( 13.31 sec) O2_xas_beta_spin.inp OK ( 16.13 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-gapw-4 (118 of 303) done in 195.00 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp OK ( 3.40 sec) multipole_dip_qu.dbg_f_real.inp OK ( 15.41 sec) multipole_dip_qu.dbg_f_rec.inp OK ( 7.07 sec) multipole_dipole.dbg_f.inp OK ( 4.34 sec) multipole_dipole.dbg_f_real.inp OK ( 3.32 sec) multipole_dipole.dbg_f_rec.inp OK ( 6.60 sec) multipole_quadrupole.dbg_f.inp OK ( 5.25 sec) multipole_quadrupole.dbg_f_real.inp OK ( 15.96 sec) multipole_quadrupole.dbg_f_rec.inp OK ( 11.24 sec) deca_ala_avg2.inp OK ( 2.22 sec) deca_ala_noavg.inp OK ( 1.53 sec) multipole_ch_dip.dbg_st.inp OK ( 5.54 sec) multipole_ch_dip_qu.dbg_st.inp OK ( 4.75 sec) multipole_ch_qu.dbg_st.inp OK ( 4.65 sec) multipole_charge.dbg_st.inp OK ( 1.67 sec) multipole_dip_qu.dbg_st.inp OK ( 4.58 sec) multipole_dipole.dbg_st.inp OK ( 6.52 sec) multipole_quadrupole.dbg_st.inp OK ( 7.11 sec) water_charge_no_array.inp OK ( 3.35 sec) water_charge_array.inp OK ( 3.12 sec) water_charge_no_array_ewald.inp OK ( 3.02 sec) water_charge_array_ewald.inp OK ( 2.75 sec) water_charge_no_array_pme.inp OK ( 3.86 sec) water_charge_array_pme.inp OK ( 4.76 sec) argon_atprop.inp OK ( 8.29 sec) water_atprop_spme.inp OK ( 5.60 sec) water_atprop_pme.inp OK ( 12.68 sec) water_atprop_ewald.inp OK ( 2.99 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/Fist/regtest-1-4 (119 of 303) done in 161.59 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp OK ( 10.47 sec) 2H2O-BLOCKED-PURIFY-OFF.inp OK ( 9.90 sec) 2H2O-BLOCKED-PURIFY-FULL.inp OK ( 9.97 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp OK ( 9.14 sec) MD-1.inp OK ( 42.93 sec) MD-2_OT.inp OK ( 45.09 sec) MD-2_no_OT.inp OK ( 45.30 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-admm-4 (120 of 303) done in 172.80 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/SE/regtest-2-1 H2O-MNDO.inp OK ( 1.14 sec) c2h4.inp OK ( 1.20 sec) ch2o.inp OK ( 1.26 sec) ch4.inp OK ( 1.28 sec) ch4-restart.inp OK ( 1.21 sec) h2o.inp OK ( 1.45 sec) h2o_lsd.inp OK ( 1.90 sec) h2op.inp OK ( 1.10 sec) hcn.inp OK ( 1.05 sec) hf.inp OK ( 1.63 sec) nh4.inp OK ( 1.24 sec) st.inp OK ( 2.55 sec) ch4-ot.inp OK ( 1.66 sec) h2o_lsd-ot.inp OK ( 16.30 sec) O-ROKS.inp OK ( 0.99 sec) O2-ROKS.inp OK ( 1.82 sec) NO2-ROKS.inp OK ( 1.92 sec) hf_z.inp OK ( 1.81 sec) h2o_meta.inp OK ( 7.45 sec) H2O-PDDG.inp OK ( 1.31 sec) b2h6_pm6.inp OK ( 1.58 sec) ch2o_pm6.inp OK ( 1.53 sec) hcn_pm6.inp OK ( 1.52 sec) md.inp OK ( 7.04 sec) O2-ROKS-PM6.inp OK ( 2.05 sec) hcl.inp OK ( 13.33 sec) hcl_ot.inp OK ( 38.85 sec) hcl_z.inp OK ( 14.08 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/SE/regtest-2-1 (121 of 303) done in 130.23 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-pao-4 H2_dist_0.7_pao.inp OK ( 20.46 sec) H2_dist_0.9_pao.inp OK ( 21.12 sec) H2_dist_1.2_pao.inp OK ( 17.28 sec) H2_dist_0.9_GP.inp OK ( 2.68 sec) H2_dist_0.9_NN.inp OK ( 6.22 sec) H2_dist_0.9_LAZY.inp OK ( 2.80 sec) H2_GP_pot_checkforces.inp OK ( 12.06 sec) H2_GP_overlap_checkforces.inp OK ( 10.83 sec) H2_GP_r12_checkforces.inp OK ( 11.87 sec) H2_LAZY_checkforces.inp OK ( 12.07 sec) H2_NN_r12_checkforces.inp OK ( 15.34 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-pao-4 (122 of 303) done in 132.73 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-lrigpw-2 2H2O_dpa_1.inp OK ( 18.62 sec) 2H2O_dpa_2.inp OK ( 19.51 sec) 2H2O_dpa_3.inp OK ( 20.22 sec) 2H2O_dpa_4.inp OK ( 18.15 sec) 2H2O_dpa_5.inp OK ( 30.13 sec) 2H2O_dpa_6.inp OK ( 29.66 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-lrigpw-2 (123 of 303) done in 136.30 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-gpw-1 Ar.inp OK ( 2.86 sec) NO2_lsd.inp OK ( 6.11 sec) Ar-2.inp OK ( 3.68 sec) Ar-3.inp OK ( 2.58 sec) H2O_tddfpt.inp OK ( 27.80 sec) H2O-tddfpt-saop.inp OK ( 60.12 sec) Ar-4.inp OK ( 4.17 sec) Ar-5.inp OK ( 2.66 sec) pyridine.inp OK ( 4.78 sec) Ar-12.inp OK ( 1.68 sec) Ar-6.inp OK ( 2.10 sec) Ar-7.inp OK ( 2.12 sec) Ar-8.inp OK ( 2.14 sec) Ar-9.inp OK ( 2.98 sec) Ar-10.inp OK ( 2.43 sec) Ar-11.inp OK ( 2.35 sec) Ar-13.inp OK ( 4.70 sec) K2.inp OK ( 4.19 sec) H2.inp OK ( 1.59 sec) H2O-geoopt.inp OK ( 5.26 sec) H2O-fixed.inp OK ( 4.65 sec) h2o_dip_berry.inp OK ( 2.41 sec) h2o_dip_iso.inp OK ( 2.41 sec) H2-inpp.inp OK ( 1.79 sec) vdW_PP_GRIMME.inp OK ( 2.02 sec) core_pp_1.inp OK ( 1.58 sec) core_pp_2.inp OK ( 2.03 sec) vdW_PP_GRIMME_p1.inp OK ( 1.34 sec) vdW_PP_GRIMME_p2.inp OK ( 2.65 sec) Ar-fine-1.inp OK ( 1.82 sec) H2O-none.inp OK ( 1.60 sec) H2O-noheader.inp OK ( 1.63 sec) h4.t1.inp OK ( 1.87 sec) h4.t2.inp OK ( 2.15 sec) h4.t3.inp OK ( 2.22 sec) h4.t4.inp OK ( 2.37 sec) h4.t5.inp OK ( 1.92 sec) h2.t1.inp OK ( 12.70 sec) h2.t2.inp OK ( 12.92 sec) Li2-0-SCF-PBE.inp OK ( 52.32 sec) Li2-1-nSCF-EV.inp OK ( 3.37 sec) Li2-2-nSCF-EV93.inp OK ( 3.67 sec) Li2-3-nSCF-EV93.inp OK ( 3.47 sec) Li2-4-nSCF-EV93.inp OK ( 2.96 sec) Ne_debug.inp OK ( 7.29 sec) ghost_md.inp OK ( 6.93 sec) hf.inp OK ( 1.69 sec) He_PBE.inp OK ( 3.09 sec) h2q.inp OK ( 1.29 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-gpw-1 (124 of 303) done in 294.45 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-kp-1 c_1.inp OK ( 38.37 sec) c_2.inp OK ( 63.46 sec) c_3.inp OK ( 44.99 sec) c_4.inp OK ( 45.29 sec) c_5.inp OK ( 28.10 sec) c_6.inp OK ( 29.20 sec) c_gapw.inp OK ( 46.31 sec) c_gapwxc.inp OK ( 45.12 sec) cn_1.inp OK ( 57.24 sec) c_dos.inp OK ( 53.13 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-kp-1 (125 of 303) done in 451.21 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/SE/regtest-3-4 SiO2_lr_quad.inp OK ( 16.83 sec) Al2O3.inp OK ( 10.60 sec) gly_noangvel.inp OK ( 9.70 sec) Co_complex.inp OK ( 4.73 sec) N3_rp_md.inp OK ( 30.19 sec) N3_dp_md.inp OK ( 31.88 sec) N3_rp_dp_md.inp OK ( 31.07 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/SE/regtest-3-4 (126 of 303) done in 135.00 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-almo-md almo-md-full-scf.inp OK ( 38.05 sec) almo-md-full-x-then-scf.inp OK ( 57.59 sec) almo-md-no-aspc.inp OK ( 21.16 sec) xalmo-scf-md.inp OK ( 39.42 sec) almo-md.inp OK ( 23.42 sec) almo-md-wannier.inp OK ( 15.26 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-almo-md (127 of 303) done in 194.91 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-nmr-4 he-gapw-1.inp OK ( 3.02 sec) h2o-gapw-1.inp OK ( 7.87 sec) ch4-gapw-1.inp OK ( 6.72 sec) o2-gapw-uks-1.inp OK ( 18.30 sec) he-gapw-no-soft-1.inp OK ( 3.30 sec) c2h2_list-1.inp OK ( 9.54 sec) no_list-1.inp OK ( 12.70 sec) h2o-no2-selected-states-1.inp OK ( 11.93 sec) h2o-no2-selected-states-2.inp OK ( 16.81 sec) w2_3-selected-states-1.inp OK ( 8.41 sec) w2_3-selected-states-2.inp OK ( 5.24 sec) ch4-gapw-restart-1.inp OK ( 7.24 sec) o2-gapw-uks-restart-1.inp OK ( 17.15 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-nmr-4 (128 of 303) done in 128.22 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-hfx-ri H2O-hfx-coulomb.inp OK ( 8.56 sec) H2O-hfx-identity.inp OK ( 10.00 sec) H2O-hfx-periodic-ri-truncated.inp OK ( 37.75 sec) H2O-hybrid-b3lyp.inp OK ( 3.99 sec) CH-hfx-ri-mo.inp OK ( 3.41 sec) CH-hfx-ri-rho.inp OK ( 8.94 sec) CH3-ADMM.inp OK ( 18.27 sec) CH3-hfx-converged.inp OK ( 58.08 sec) Ne-hybrid-periodic-shortrange.inp OK ( 62.93 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-hfx-ri (129 of 303) done in 211.93 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QMMM/QS/regtest-cdft HeH-water-noconstraint.inp OK ( 14.18 sec) HeH-water-cdft-state-1.inp OK ( 27.47 sec) HeH-water-cdft-state-2.inp OK ( 22.35 sec) HeH-water-mixed-cdft-1.inp OK ( 9.90 sec) HeH-water-mixed-cdft-2.inp OK ( 12.18 sec) HeH-water-mixed-cdft-3.inp OK ( 22.53 sec) HeH-water-mixed-cdft-4.inp OK ( 31.35 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QMMM/QS/regtest-cdft (130 of 303) done in 139.95 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-gw G0W0_H2O_PBE0.inp OK ( 6.59 sec) G0W0_H2O_PBE0_ADMM.inp OK ( 9.62 sec) evGW_H2O_PBE.inp OK ( 7.90 sec) evGW_H2O_PBE_Fermi_level_offset.inp OK ( 15.42 sec) evGW_OH_PBE.inp OK ( 11.58 sec) evGW_H2O_PBE_RI_HFX.inp OK ( 7.06 sec) G0W0_H2O_PBE_periodic.inp OK ( 26.58 sec) G0W0_H2O_PBE_pade.inp OK ( 5.77 sec) evGW_OH_PBE_svd.inp OK ( 11.11 sec) evGW_H2O_PBE_RI_HFX_svd.inp OK ( 6.84 sec) scGW0_H2O_PBE.inp OK ( 7.29 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-gw (131 of 303) done in 115.75 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/Fist/regtest-15 metadyn1.inp OK ( 1.61 sec) metadyn2.inp OK ( 1.55 sec) metadyn3.inp OK ( 1.53 sec) metadyn4.inp OK ( 1.55 sec) metadyn5.inp OK ( 1.66 sec) metadyn6.inp OK ( 1.82 sec) metadyn7.inp OK ( 1.81 sec) metadyn8.inp OK ( 1.51 sec) fixed_points.inp OK ( 0.97 sec) mtd_test0.inp OK ( 11.70 sec) mtd_test0_hill.inp OK ( 12.95 sec) mtd_test0_cuthill.inp OK ( 13.79 sec) mtd_test0_hillslow.inp OK ( 12.60 sec) mtd_test0_cuthillslow.inp OK ( 12.66 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/Fist/regtest-15 (132 of 303) done in 77.71 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/Fist/regtest-pol H2O-dimer-dangchang.inp OK ( 1.23 sec) H2OandI-dangchang.inp OK ( 41.48 sec) deca_cg.inp OK ( 1.87 sec) deca_sc.inp OK ( 2.56 sec) ethanol_cg.inp OK ( 1.16 sec) ethanol_sc.inp OK ( 1.05 sec) nacl_cg.inp OK ( 5.86 sec) nacl_sc.inp OK ( 8.84 sec) quartz_cg.inp OK ( 62.05 sec) quartz_sc.inp OK ( 59.07 sec) flibe.inp OK ( 1.33 sec) fli_small1.inp OK ( 1.06 sec) fli_small2.inp OK ( 0.94 sec) fli_small3.inp OK ( 1.21 sec) KCl.inp OK ( 9.27 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/Fist/regtest-pol (133 of 303) done in 198.95 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/SE/regtest H2O-MNDO.inp OK ( 1.09 sec) c2h4.inp OK ( 1.08 sec) ch2o.inp OK ( 1.28 sec) ch4.inp OK ( 1.11 sec) ch4-restart.inp OK ( 1.09 sec) h2o.inp OK ( 1.57 sec) h2o_lsd.inp OK ( 1.75 sec) h2op.inp OK ( 1.23 sec) hcn.inp OK ( 1.06 sec) hf.inp OK ( 1.59 sec) nh4.inp OK ( 1.26 sec) st.inp OK ( 2.54 sec) ch4-ot.inp OK ( 1.81 sec) h2o_lsd-ot.inp OK ( 16.65 sec) O-ROKS.inp OK ( 1.09 sec) O2-ROKS.inp OK ( 1.85 sec) NO2-ROKS.inp OK ( 1.77 sec) c2h4_rm1.inp OK ( 1.12 sec) h2op_2.inp OK ( 3.19 sec) h2po4.inp OK ( 10.25 sec) geom.inp OK ( 14.83 sec) b2h6_pm6.inp OK ( 1.56 sec) ch2o_pm6.inp OK ( 1.53 sec) hcn_pm6.inp OK ( 1.47 sec) H2O-MNDOD.inp OK ( 1.89 sec) hcl.inp OK ( 1.20 sec) brcl.inp OK ( 1.20 sec) sih_x.inp OK ( 1.21 sec) sih_y.inp OK ( 1.20 sec) tio.inp OK ( 1.33 sec) tio_noheader.inp OK ( 1.49 sec) H2O-MNDO-si.inp OK ( 1.04 sec) H2O-MNDO-si-nc.inp OK ( 1.07 sec) h2o_gks.inp OK ( 1.07 sec) h2o_gks_p.inp OK ( 4.43 sec) h2o_gks_e.inp OK ( 4.32 sec) ice-ewald-mol.inp OK ( 2.96 sec) ice-ewald-nomol.inp OK ( 2.64 sec) ice-ewald-r_cut.inp OK ( 2.58 sec) dimer_atprop.inp OK ( 4.25 sec) h2o_vib.inp OK ( 8.04 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/SE/regtest (134 of 303) done in 115.69 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-ps-implicit-1-1 Ar_periodic.inp OK ( 18.56 sec) Ar_mixed_periodic_aa_planar.inp OK ( 20.96 sec) Ar_mixed_cuboidal.inp OK ( 38.70 sec) Ar_mixed_cylindrical.inp OK ( 37.02 sec) Ar_neumann_x_periodic_yz.inp OK ( 5.74 sec) Ar_neumann_z_periodic_xy.inp OK ( 5.67 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp OK ( 12.00 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-ps-implicit-1-1 (135 of 303) done in 138.64 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-nmr-1 H2O-NMR-1.inp OK ( 7.74 sec) H2O-NMR-1_rst.inp OK ( 7.01 sec) H2O-NMR-2.inp OK ( 8.17 sec) H2O-NMR-3.inp OK ( 7.95 sec) H2O-NMR-4.inp OK ( 7.92 sec) H2O-NMR-5.inp OK ( 7.85 sec) H2O-NMR-6.inp OK ( 8.01 sec) H2O-NMR-7.inp OK ( 7.72 sec) H2O-NMR-8.inp OK ( 7.99 sec) H2O-NMR-9.inp OK ( 7.47 sec) H2O-NMR-10.inp OK ( 7.55 sec) H2O-NMR-11.inp OK ( 8.53 sec) H2O-NMR-12.inp OK ( 7.91 sec) H2O-NMR-1-postene.inp OK ( 7.69 sec) H2O-NMR-1-postgeo.inp OK ( 26.60 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-nmr-1 (136 of 303) done in 136.11 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-epr-1 NO2-EPR-1.inp OK ( 24.23 sec) NO2-EPR-2.inp OK ( 30.32 sec) NO2-EPR-3.inp OK ( 28.52 sec) NO2-EPR-keys-1.inp OK ( 22.62 sec) H2Om.inp OK ( 17.61 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-epr-1 (137 of 303) done in 123.29 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-dft-vdw-corr-3 argon05.inp OK ( 24.58 sec) argon06.inp OK ( 12.66 sec) argon07.inp OK ( 41.06 sec) argon08.inp OK ( 38.41 sec) argon09.inp OK ( 21.16 sec) argon10.inp OK ( 20.24 sec) argon11.inp OK ( 37.34 sec) argon12.inp OK ( 44.38 sec) argon13.inp OK ( 16.56 sec) argon14.inp OK ( 6.79 sec) argon-beef.inp OK ( 39.45 sec) dftd3bj_t1.inp OK ( 1.71 sec) dftd3bj_t2.inp OK ( 5.58 sec) dftd3bj_t3.inp OK ( 15.60 sec) dftd3bj_t4.inp OK ( 10.48 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-dft-vdw-corr-3 (138 of 303) done in 336.01 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-lrigpw H2He_tz2p_lri.inp OK ( 20.20 sec) H2_tz2p_lri_diag.inp OK ( 6.30 sec) H2_tz2p_lri_ot.inp OK ( 6.21 sec) O2_opt_lribas.inp OK ( 12.27 sec) O2_opt_lribas_contract.inp OK ( 10.87 sec) O2_debug_ints.inp OK ( 27.31 sec) H2O_lri_stress.inp OK ( 7.24 sec) H2O_lri_inv_autoselect.inp OK ( 3.77 sec) H2O_lri_shg.inp OK ( 7.26 sec) H2O_lri_molopt.inp OK ( 22.29 sec) H2O_lri_ppl.inp OK ( 19.55 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-lrigpw (139 of 303) done in 143.28 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp OK ( 5.53 sec) dftd3_t5.inp OK ( 5.82 sec) dftd3_t6.inp OK ( 10.62 sec) dftd3_t7.inp OK ( 10.53 sec) dftd3_t8.inp OK ( 15.58 sec) dftd3_t9.inp OK ( 6.30 sec) dftd3_t10.inp OK ( 6.12 sec) dftd3_t11.inp OK ( 10.36 sec) dftd3_t12.inp OK ( 7.34 sec) dftd3_t13.inp OK ( 2.55 sec) dftd3_t14.inp OK ( 2.05 sec) dftd3_t15.inp OK ( 2.39 sec) dftd3_t16.inp OK ( 7.11 sec) argon-vdW-DF1.inp OK ( 4.50 sec) argon-vdW-DF2.inp OK ( 4.36 sec) argon-vdW-DF-cx.inp OK ( 5.17 sec) argon-vdW-DF1-C09.inp OK ( 4.76 sec) argon-vdW-DF-optB88.inp OK ( 9.21 sec) argon-vdW-DF-optPBE.inp OK ( 8.73 sec) argon-vdW-DF2-b86r.inp OK ( 4.46 sec) argon-vdW-DF-cx0p.inp OK ( 19.37 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-dft-vdw-corr-2 (140 of 303) done in 152.85 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-ot-1 H2O.inp OK ( 4.83 sec) H2O-print.inp OK ( 9.30 sec) H2O-OT-1.inp OK ( 5.40 sec) H2O-OT-2.inp OK ( 4.75 sec) H2O-OT-3.inp OK ( 13.42 sec) H2O-OT-4.inp OK ( 2.96 sec) H2O-OT-5.inp OK ( 2.08 sec) H2O-OT-6.inp OK ( 7.45 sec) H2-1.inp OK ( 5.11 sec) H2-2.inp OK ( 4.22 sec) H2-3.inp OK ( 5.14 sec) Ar-14.inp OK ( 1.74 sec) Ar-15.inp OK ( 2.07 sec) Ar-16.inp OK ( 1.74 sec) Ar-17.inp OK ( 1.69 sec) Ar-18.inp OK ( 1.63 sec) Ar-19.inp OK ( 1.87 sec) Ar-20.inp OK ( 1.63 sec) Ar-21.inp OK ( 1.74 sec) H2O-7.inp OK ( 2.07 sec) H2O-8.inp OK ( 5.09 sec) H2O-9.inp OK ( 3.55 sec) H2O-10.inp OK ( 3.87 sec) H2O-OT-ASPC-1.inp OK ( 8.65 sec) H2O-OT-ASPC-2.inp OK ( 6.10 sec) H2O-OT-ASPC-3.inp OK ( 7.92 sec) H2O-OT-ASPC-4.inp OK ( 8.31 sec) H2O-OT-ASPC-5.inp OK ( 4.76 sec) H2O-OT-ASPC-6.inp OK ( 4.41 sec) H2O-bs_input.inp OK ( 4.39 sec) H2O-broyden-1.inp OK ( 8.01 sec) H2O-broyden-2.inp OK ( 8.20 sec) H2O-inverse_up.inp OK ( 7.07 sec) H2O-magnetic.inp OK ( 3.41 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-ot-1 (141 of 303) done in 164.59 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/xTB/regtest-3 NdF3.inp OK ( 1.36 sec) h2o_rtp.inp OK ( 14.79 sec) h2o_emd.inp OK ( 9.27 sec) si8_wan.inp OK ( 6.41 sec) si_kp.inp OK ( 10.52 sec) tmol.inp OK ( 2.78 sec) ch2o.inp OK ( 1.32 sec) ch2o_print.inp OK ( 1.51 sec) ch2o_cube.inp OK ( 3.13 sec) ch2o_dens.inp OK ( 3.60 sec) ch2o_loc.inp OK ( 3.37 sec) ch2o_mos.inp OK ( 2.19 sec) si_print.inp OK ( 9.29 sec) si_band.inp OK ( 8.52 sec) H2O-geo-pdos.inp OK ( 1.51 sec) graphite-stm.inp OK ( 23.73 sec) si_dos.inp OK ( 8.78 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/xTB/regtest-3 (142 of 303) done in 112.10 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/Fist/regtest-5 JAC.inp OK ( 30.38 sec) JAC_us.inp OK ( 31.09 sec) JAC_gen.inp OK ( 29.89 sec) arginine.inp OK ( 1.56 sec) arginine0.inp OK ( 1.42 sec) arginine_crossC.inp OK ( 1.50 sec) water_reord.inp OK ( 3.22 sec) phenobenz.inp OK ( 1.69 sec) liquid.inp OK ( 4.81 sec) wat125.inp OK ( 2.37 sec) wat125_Tanneal.inp OK ( 2.28 sec) wat125_Tanneal_restart.inp OK ( 2.40 sec) argon_GENPOT.inp OK ( 2.36 sec) H2O-1-GENPOT.inp OK ( 1.06 sec) H2O-1-GENPOT-2.inp OK ( 1.10 sec) argon_GENPOT_fcc-ql.inp OK ( 2.21 sec) H2OFe-5_75.inp OK ( 4.13 sec) acn-2.inp OK ( 3.41 sec) H2OFe-5_75-2.inp OK ( 3.66 sec) I3.inp OK ( 1.43 sec) water_tip4p.inp OK ( 3.16 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/Fist/regtest-5 (143 of 303) done in 135.12 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/Fist/regtest-6 NaCl_fe.inp OK ( 8.82 sec) water_3_ddist.inp OK ( 3.36 sec) JAC_distr.inp OK ( 33.54 sec) H2O-32_PME_distr.inp OK ( 1.63 sec) cf_genpot.inp OK ( 1.10 sec) Si_tersoff_rcut.inp OK ( 5.63 sec) Si_tersoff.inp OK ( 1.99 sec) Si_tersoff_2.inp OK ( 7.15 sec) Si_tersoff_3.inp OK ( 2.64 sec) C_tersoff.inp OK ( 1.74 sec) SiH_tersoff.inp OK ( 1.11 sec) ethene_colv1_g.inp OK ( 2.53 sec) ethene_colv2_g.inp OK ( 2.45 sec) nh3-meta-1_g.inp OK ( 2.56 sec) water_3_ddist_g.inp OK ( 3.21 sec) water_3_dist_g.inp OK ( 3.39 sec) water_3_dist_centers.inp OK ( 3.20 sec) water_3_dist_centers2.inp OK ( 3.25 sec) water_3_dist_centers3.inp OK ( 3.30 sec) cubane_15.inp OK ( 2.28 sec) cubane_0.inp OK ( 2.13 sec) cf_genpot_debug.inp OK ( 1.38 sec) uo2_buckmorse_nve.inp OK ( 4.81 sec) water_3_dist_xyz.inp OK ( 3.32 sec) argon_ext.inp OK ( 2.07 sec) extern_pot-test-01.inp OK ( 1.07 sec) extern_pot-test-02.inp OK ( 1.13 sec) extern_pot-test-03.inp OK ( 1.06 sec) siepmann_sprik_top.inp OK ( 2.35 sec) siepmann_sprik_fcc.inp OK ( 2.45 sec) siepmann_sprik_OH.inp OK ( 2.71 sec) siepmann_sprik_H3O.inp OK ( 2.45 sec) siepmann_sprik_O.inp OK ( 2.92 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/Fist/regtest-6 (144 of 303) done in 124.74 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp OK ( 20.52 sec) h2o_pbe0_admm-none_mom_s1.inp OK ( 20.30 sec) h2o_pbe0_admm-none_mom_s2.inp OK ( 26.87 sec) h2o_pbe0_admm-none_t1.inp OK ( 19.42 sec) h2o_pbe0_admm-none_mom_t2.inp OK ( 25.83 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-mom-2 (145 of 303) done in 112.94 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp OK ( 20.05 sec) Ar_mixed_periodic_cuboidal.inp OK ( 22.63 sec) Ar_mixed_periodic_cylindrical.inp OK ( 24.20 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp OK ( 4.97 sec) Ar_neumann.inp OK ( 39.05 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-ps-implicit-1-2 (146 of 303) done in 110.91 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-hybrid-4 H2_PW_HFX.inp OK ( 4.80 sec) CH4-PBE0_TC.inp OK ( 14.73 sec) CH3-PBE0_TC.inp OK ( 14.98 sec) CH3-PBE0_TC_LRC.inp OK ( 21.57 sec) CH4-PBE0_TC_LRC.inp OK ( 17.25 sec) farming-1.inp OK ( 30.93 sec) Ne_hybrid-rcam-b3lyp_tc.inp OK ( 3.79 sec) Ne-periodic-shortrange.inp OK ( 24.69 sec) wB97X-V.inp OK ( 9.43 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-hybrid-4 (147 of 303) done in 142.16 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp OK ( 16.39 sec) CH3-BP-MO_NO_DIAG.inp OK ( 15.70 sec) CH3-BP-NONE.inp OK ( 16.26 sec) CH3-BP-NONE_OT_OFF.inp OK ( 19.47 sec) CH3-BP-NO_CORR_GPW.inp OK ( 12.36 sec) CH3-BP-NO_CORR_GAPW.inp OK ( 18.96 sec) H2O-admm-emd.inp OK ( 12.87 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-admm-1 (148 of 303) done in 112.01 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp OK ( 11.67 sec) CH4-BP-CAUCHY_SUBSPACE.inp OK ( 10.26 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp OK ( 11.48 sec) CH4-BP-CAUCHY.inp OK ( 10.50 sec) CH4-BP-CAUCHY_OT_OFF.inp OK ( 11.58 sec) H2+-BLOCKED-PURIFY-OFF.inp OK ( 12.36 sec) H2+-BLOCKED-PURIFY-FULL.inp OK ( 11.85 sec) admm_dbcsr_thread_dist.inp OK ( 28.15 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-admm-3 (149 of 303) done in 107.84 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-gapw-3 CO.inp OK ( 9.96 sec) CO_xastpxhh.inp OK ( 26.76 sec) CO_xastpval.inp OK ( 2.69 sec) CO_xastpxhh_loclist.inp OK ( 5.86 sec) CO_xes_core1homo0.inp OK ( 14.11 sec) CO_xes_core0.5.inp OK ( 26.91 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-gapw-3 (150 of 303) done in 86.28 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/Fist/regtest-5-vib wat_freq.inp OK ( 1.32 sec) wat_freq_norot.inp OK ( 1.27 sec) wat_freq_freeze.inp OK ( 1.26 sec) wat_mode_sel.inp OK ( 1.26 sec) wat_mode_sel_range.inp OK ( 1.33 sec) wat_md_vib_init.inp OK ( 1.30 sec) ethene-vib-mode-sel-int.inp OK ( 1.95 sec) N3dye_geoopt.inp OK ( 34.55 sec) N3dye_vib_bfgs.inp OK ( 8.67 sec) N3dye_vib_bfgs2.inp OK ( 3.50 sec) N3dye_vib_inv_atoms.inp OK ( 3.83 sec) N3dye_vib_restart_vec3.inp OK ( 3.25 sec) N3dye_vib_restart_vec2.inp OK ( 1.55 sec) N3dye_vib_restart_vec.inp OK ( 3.57 sec) N3dye_vib_restart_vec4.inp OK ( 1.47 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/Fist/regtest-5-vib (151 of 303) done in 70.08 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-kind ch2o_1.inp OK ( 2.68 sec) ch2o_2.inp OK ( 2.67 sec) ch2o_3.inp OK ( 2.88 sec) ch2o_4.inp OK ( 2.73 sec) ch2o_5.inp OK ( 2.69 sec) ch2o_6.inp OK ( 2.81 sec) ch2o_7.inp OK ( 2.63 sec) ch2o_8.inp OK ( 2.75 sec) ch2o_9.inp OK ( 2.48 sec) H2_upf.inp OK ( 19.68 sec) H2O_upf.inp OK ( 33.40 sec) CH2O_upf.inp OK ( 43.42 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-kind (152 of 303) done in 120.83 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp OK ( 72.59 sec) H2O_mixed_periodic_cylindrical.inp OK ( 33.44 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-ps-implicit-2-3 (153 of 303) done in 106.03 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-admm-dm CH3-BP-McWeeny.inp OK ( 18.68 sec) CH3-BP-NONE_DM.inp OK ( 16.17 sec) CH3-BP-NONE_DM_OT_OFF.inp OK ( 17.51 sec) CH4-BP-NONE_DM.inp OK ( 10.07 sec) CH4-BP-NONE_DM_OT_OFF.inp OK ( 12.43 sec) 2H2O-BLOCKED-NONE_DM.inp OK ( 9.55 sec) H2+-BLOCKED-NONE_DM.inp OK ( 12.33 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-admm-dm (154 of 303) done in 96.74 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-pexsi test_pexsi_md.inp OK ( 16.66 sec) test_pexsi.inp OK ( 10.18 sec) test_entropic_pexsi.inp OK ( 23.70 sec) rho_mixing_pexsi.inp OK ( 38.43 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-pexsi (155 of 303) done in 88.97 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp OK ( 15.56 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp OK ( 19.29 sec) CH3-BP-CAUCHY.inp OK ( 16.47 sec) CH3-BP-CAUCHY_OT_OFF.inp OK ( 18.04 sec) CH4-BP-MO_DIAG.inp OK ( 10.29 sec) CH4-BP-MO_NO_DIAG.inp OK ( 10.36 sec) CH4-BP-NONE.inp OK ( 11.42 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-admm-2 (156 of 303) done in 101.44 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-dcdr h2o_apt.inp OK ( 8.62 sec) h2o_apt_loc.inp OK ( 9.74 sec) h2o_apt_pbc.inp OK ( 15.07 sec) h2o_apt_pbc_loc.inp OK ( 15.38 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-dcdr (157 of 303) done in 48.81 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-almo-1 almo-x.inp OK ( 10.31 sec) almo-guess.inp OK ( 25.12 sec) almo-scf.inp OK ( 24.29 sec) almo-d.inp OK ( 36.47 sec) almo-fullx.inp OK ( 12.31 sec) almo-fullx-then-scf.inp OK ( 19.16 sec) almo-then-wannier.inp OK ( 13.35 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-almo-1 (158 of 303) done in 141.01 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-sparsity Ar-ref-1.inp OK ( 4.22 sec) Ar-ref-2.inp OK ( 4.73 sec) Ar-ref-3.inp OK ( 16.18 sec) Ar-ref-4.inp OK ( 19.84 sec) Ar-ref-5.inp OK ( 9.14 sec) Ar-ref-6.inp OK ( 9.46 sec) Ar-ref-7.inp OK ( 9.61 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-sparsity (159 of 303) done in 73.20 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/SE/regtest-4 4ring1.inp OK ( 7.87 sec) 4ring2.inp OK ( 7.37 sec) 5ring1.inp OK ( 6.77 sec) 5ring2.inp OK ( 6.91 sec) 5ring3.inp OK ( 6.71 sec) 6ring1.inp OK ( 6.27 sec) 6ring2.inp OK ( 6.27 sec) 6ring3.inp OK ( 6.36 sec) 6ring4.inp OK ( 6.32 sec) 6ring5.inp OK ( 6.39 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/SE/regtest-4 (160 of 303) done in 67.25 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-polar h2o_LRraman.inp OK ( 2.34 sec) h2o_LRraman_loc.inp OK ( 29.77 sec) h2o_LRraman_noort.inp OK ( 13.81 sec) H2O_md_polar.inp OK ( 39.73 sec) xTB_LRraman.inp OK ( 1.49 sec) xTB_LRraman_loc.inp OK ( 1.39 sec) h2o_LRraman_LRI.inp OK ( 5.10 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-polar (161 of 303) done in 93.63 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-ot-2 N3-1.inp OK ( 2.16 sec) N3-2.inp OK ( 6.17 sec) N3-3.inp OK ( 6.38 sec) N3-4.inp OK ( 6.37 sec) N3-5.inp OK ( 11.68 sec) N3-6.inp OK ( 6.82 sec) N3-7.inp OK ( 7.36 sec) N3-8.inp OK ( 5.71 sec) N3-9.inp OK ( 5.13 sec) N3-10.inp OK ( 3.88 sec) H2O-sic-ad-1.inp OK ( 2.34 sec) H2O-sic-ad-2.inp OK ( 3.10 sec) H-1.inp OK ( 1.76 sec) H-2.inp OK ( 1.59 sec) H2O-1.inp OK ( 1.85 sec) H2O.inp OK ( 4.34 sec) H2O-dist-1.inp OK ( 2.74 sec) H2O-dist-2.inp OK ( 2.61 sec) H2O-dist-3.inp OK ( 2.72 sec) H2O-dist-4.inp OK ( 2.88 sec) H2O-dist-8.inp OK ( 1.59 sec) H2_trip.inp OK ( 2.85 sec) C-sic-1.inp OK ( 4.82 sec) C-sic-2.inp OK ( 3.58 sec) C_ot.inp OK ( 2.26 sec) C_fermi.inp OK ( 2.02 sec) Al_fermi.inp OK ( 9.82 sec) H2O-plan-2.inp OK ( 4.75 sec) H2O-plan-3.inp OK ( 5.30 sec) H2O-broy.inp OK ( 2.37 sec) H2O-dist-17.inp OK ( 1.54 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-ot-2 (162 of 303) done in 128.47 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp OK ( 14.91 sec) H2O-hybrid-b3lyp_shortcut.inp OK ( 8.00 sec) H2O-hybrid-pbe0_shortcut.inp OK ( 8.35 sec) Li-hybrid-rcam-b3lyp.inp OK ( 15.53 sec) Ne-hybrid-rcam-b3lyp.inp OK ( 6.31 sec) Li-hybrid-MCY3.inp OK ( 20.49 sec) Ne-hybrid-MCY3.inp OK ( 8.33 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-hybrid-3 (163 of 303) done in 81.92 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-hfx-block H2-block-01.inp OK ( 43.54 sec) H2-block-02.inp OK ( 42.81 sec) H2-block-03.inp OK ( 43.92 sec) H2-block-04.inp OK ( 44.08 sec) H2-block-05.inp OK ( 9.06 sec) H2-block-06.inp OK ( 106.54 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-hfx-block (164 of 303) done in 289.95 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp OK ( 1.36 sec) UO2-2x2x2-coord-scaled-3.inp OK ( 1.34 sec) UO2-2x2x2-binary_restart-1.inp OK ( 1.68 sec) UO2-2x2x2-binary_restart-2.inp OK ( 1.73 sec) UO2-2x2x2-binary_restart-3.inp OK ( 1.86 sec) UO2-2x2x2-binary_restart-4.inp OK ( 1.88 sec) UO2-2x2x2-binary_restart-cs-1.inp OK ( 2.02 sec) UO2-2x2x2-binary_restart-cs-2.inp OK ( 1.91 sec) UO2-2x2x2-binary_restart-cs-3.inp OK ( 2.21 sec) UO2-2x2x2-binary_restart-cs-4.inp OK ( 2.04 sec) UO2-2x2x2-binary_restart-scaled-1.inp OK ( 1.72 sec) UO2-2x2x2-binary_restart-scaled-2.inp OK ( 1.68 sec) UO2-2x2x2-binary_restart-scaled-3.inp OK ( 1.85 sec) UO2-2x2x2-binary_restart-scaled-4.inp OK ( 1.95 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp OK ( 1.87 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp OK ( 1.90 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp OK ( 2.06 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp OK ( 2.13 sec) UO2-switch2binary_restart-1.inp OK ( 1.90 sec) UO2-switch2binary_restart-2.inp OK ( 2.00 sec) UO2-switch2binary_restart-3.inp OK ( 2.12 sec) UO2-2x2x2-binary_restart-cs-5.inp OK ( 2.63 sec) UO2-2x2x2-binary_restart-cs-6.inp OK ( 2.15 sec) UO2-2x2x2-binary_restart-cs-7.inp OK ( 2.78 sec) UO2-2x2x2-binary_restart-cs-8.inp OK ( 3.31 sec) UO2-2x2x2-non-harm-cs.inp OK ( 4.28 sec) UO2-2x2x2-genpot_units.inp OK ( 1.91 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp OK ( 1.68 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp OK ( 2.41 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp OK ( 1.90 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp OK ( 3.00 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp OK ( 1.75 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp OK ( 2.75 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp OK ( 2.06 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp OK ( 3.28 sec) UO2-2x2x2-cascade-1.inp OK ( 4.85 sec) UO2-2x2x2-nocs2cs-nve-1.inp OK ( 1.61 sec) UO2-2x2x2-nocs2cs-nve-2.inp OK ( 2.07 sec) UO2-2x2x2-nocs2cs-nve-3.inp OK ( 1.76 sec) UO2-2x2x2-nocs2cs-nvt-1.inp OK ( 1.69 sec) UO2-2x2x2-nocs2cs-nvt-2.inp OK ( 2.08 sec) UO2-2x2x2-nocs2cs-nvt-3.inp OK ( 1.72 sec) UO2-2x2x2-nocs2cs-npt-1.inp OK ( 1.77 sec) UO2-2x2x2-nocs2cs-npt-2.inp OK ( 1.95 sec) UO2-2x2x2-nocs2cs-npt-3.inp OK ( 1.77 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp OK ( 1.67 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp OK ( 1.87 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp OK ( 1.64 sec) UO2-2x2x2-geo_opt-bfgs.inp OK ( 1.86 sec) UO2-2x2x2-geo_opt-cg.inp OK ( 1.33 sec) UO2-2x2x2-geo_opt-lbfgs.inp OK ( 1.53 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp OK ( 2.99 sec) UO2-2x2x2-cs-geo_opt-cg.inp OK ( 1.47 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp OK ( 1.60 sec) UO2-4x4x4-fixd.inp OK ( 4.56 sec) UO2-4x4x4-cs-fixd.inp OK ( 5.29 sec) UO2-4x4x4-cs-fixd-restart.inp OK ( 5.99 sec) UO2-4x4x4-cs-fixd-nvt.inp OK ( 6.36 sec) UO2-4x4x4-cs-fixd-npt.inp OK ( 4.71 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/Fist/regtest-7-2 (165 of 303) done in 139.26 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-md-extrap extrap-1.inp OK ( 4.68 sec) extrap-2.inp OK ( 4.86 sec) extrap-3.inp OK ( 4.55 sec) extrap-4.inp OK ( 4.94 sec) extrap-5.inp OK ( 4.94 sec) extrap-6.inp OK ( 4.76 sec) extrap-7.inp OK ( 5.54 sec) extrap-8.inp OK ( 4.14 sec) extrap-9.inp OK ( 5.49 sec) extrap-10.inp OK ( 4.76 sec) extrap-1-far.inp OK ( 4.70 sec) extrap-2-far.inp OK ( 4.40 sec) extrap-3-far.inp OK ( 4.57 sec) extrap-4-far.inp OK ( 4.37 sec) extrap-5-far.inp OK ( 4.25 sec) extrap-6-far.inp OK ( 4.67 sec) extrap-7-far.inp OK ( 5.14 sec) extrap-8-far.inp OK ( 4.47 sec) extrap-9-far.inp OK ( 5.78 sec) extrap-10-far.inp OK ( 4.52 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-md-extrap (166 of 303) done in 95.54 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-rtp-2 H2-emd_CN.inp OK ( 3.67 sec) H2-emd_EM.inp OK ( 5.47 sec) H2-emd_ETRS_PADE.inp OK ( 4.51 sec) H2-rtp_CN.inp OK ( 3.78 sec) H2-rtp_ETRS_PADE.inp OK ( 4.00 sec) H2-emd_restart.inp OK ( 4.19 sec) H2-emd_restart-1.inp OK ( 2.64 sec) H2-rtp_restart.inp OK ( 4.02 sec) H2-rtp_restart-1.inp OK ( 2.08 sec) H2-rtp-efield.inp OK ( 5.18 sec) H2-emd-efield.inp OK ( 7.30 sec) H2-emd-efield-ramp.inp OK ( 7.19 sec) H2-emd-efield-custom.inp OK ( 7.18 sec) H2-rtp_ETRS_ARNOLDI.inp OK ( 3.90 sec) H2-emd_ETRS_ARNOLDI.inp OK ( 11.87 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-rtp-2 (167 of 303) done in 76.98 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp OK ( 2.04 sec) H2O-32-dftb-ls-8.inp OK ( 2.48 sec) H2O-32-dftb-trs4-dyn.inp OK ( 1.74 sec) H2_curvy-1.inp OK ( 6.35 sec) H2_curvy-2.inp OK ( 16.87 sec) H2_curvy-3.inp OK ( 7.07 sec) H2O-chebyshev-01.inp OK ( 4.33 sec) H2O-ewindow-01.inp OK ( 17.21 sec) H2O-dft-ecube.inp OK ( 13.38 sec) H2O-dipole.inp OK ( 10.03 sec) H2O-restart-write.inp OK ( 9.95 sec) H2O-restart-read.inp OK ( 5.06 sec) H2O-restart-read-curvy.inp OK ( 6.52 sec) H2O-curvy-prop.inp OK ( 11.41 sec) H2O-dftb-tc2-1.inp OK ( 2.02 sec) H2O-dftb-tc2-2.inp OK ( 2.05 sec) ch4_DIIS-TRS4.inp OK ( 3.17 sec) cho_DIIS-TRS4.inp OK ( 4.42 sec) C_TRS4.inp OK ( 121.78 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-dm-ls-scf-3 (168 of 303) done in 247.87 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp OK ( 1.70 sec) H2O-qmmm-gauss-14-geep-3.inp OK ( 1.78 sec) H2O-qmmm-gauss-14-geep-4.inp OK ( 1.72 sec) H2O-qmmm-gauss-14-geep-5.inp OK ( 1.81 sec) H2O-qmmm-gauss-14-geep-6.inp OK ( 1.63 sec) H2O-qmmm-gauss-14-geep-7.inp OK ( 1.77 sec) H2O-qmmm-gauss-14-geep-8.inp OK ( 1.72 sec) H2O-qmmm-gauss-14-geep-9.inp OK ( 1.73 sec) H2O-qmmm-gauss-14-geep-10.inp OK ( 1.76 sec) H2O-qmmm-gauss-14-geep-11.inp OK ( 1.76 sec) H2O-qmmm-gauss-14-geep-12.inp OK ( 1.71 sec) H2O-qmmm-gauss-14-geep-13.inp OK ( 1.95 sec) H2O-qmmm-gauss-14-geep-14.inp OK ( 2.01 sec) H2O-qmmm-gauss-14-geep-15.inp OK ( 4.15 sec) H2O-qmmm-gauss-14-geep-16.inp OK ( 4.36 sec) H2O-qmmm-gauss-14-geep-17.inp OK ( 4.79 sec) H2O-qmmm-gauss-14-geep-18.inp OK ( 5.28 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QMMM/QS/regtest-2-erf (169 of 303) done in 41.65 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-gpw-2-2 H2O-meta_kinds.inp OK ( 13.45 sec) H2O-meta.inp OK ( 12.47 sec) H2O-meta_res0.inp OK ( 5.92 sec) H2O-meta_res1.inp OK ( 3.78 sec) H2O-meta_res2.inp OK ( 8.57 sec) H2O-meta_res3.inp OK ( 7.85 sec) H2O-tpss.inp OK ( 6.82 sec) H2O-tpss_new.inp OK ( 6.31 sec) farming.inp OK ( 10.17 sec) H2O-meta_coord.inp OK ( 13.46 sec) H2O-meta_coord_1.inp OK ( 7.90 sec) H2O-meta_coord_2.inp OK ( 8.21 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-gpw-2-2 (170 of 303) done in 104.92 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/LIBTEST test_01.inp OK ( 14.77 sec) test_02.inp OK ( 4.74 sec) test_pw.inp OK ( 1.37 sec) test_pw_02.inp OK ( 0.99 sec) test_pw_03.inp OK ( 0.96 sec) test_pw_04.inp OK ( 2.74 sec) test_pw_05.inp OK ( 1.09 sec) test_cp_fm_gemm_01.inp OK ( 1.00 sec) test_cp_fm_gemm_02.inp OK ( 1.67 sec) eig.inp OK ( 0.91 sec) dbcsr_mm_blas.inp OK ( 1.00 sec) dbcsr_multistack.inp OK ( 1.30 sec) dbcsr_types.inp OK ( 1.23 sec) dbcsr_blocks_01.inp OK ( 1.28 sec) dbcsr_blocks_02.inp OK ( 1.41 sec) dbcsr_blocks_03.inp OK ( 1.31 sec) dbcsr_blocks_04.inp OK ( 1.29 sec) dbcsr_blocks_05.inp OK ( 1.35 sec) dbcsr_types_01.inp OK ( 1.13 sec) dbcsr_types_02.inp OK ( 1.13 sec) dbcsr_types_03.inp OK ( 1.30 sec) dbcsr_types_04.inp OK ( 1.21 sec) dbcsr_types_05.inp OK ( 1.23 sec) dbcsr_io_1.inp OK ( 1.04 sec) dbcsr_order_N.inp OK ( 11.54 sec) test_eri_mme_accuracy.inp OK ( 8.33 sec) test_eri_mme_accuracy_longrange.inp OK ( 8.39 sec) test_eri_mme_accuracy_yukawa.inp OK ( 8.64 sec) test_eri_mme_performance.inp OK ( 10.45 sec) test_minimax.inp OK ( 2.25 sec) test_shg_integrals_01.inp OK ( 13.33 sec) test_shg_integrals_02.inp OK ( 2.78 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/LIBTEST (171 of 303) done in 113.16 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/Fist/regtest-3 silicon_cluster.inp OK ( 1.26 sec) silicon_cluster_2.inp OK ( 1.51 sec) silicon_cluster_3.inp OK ( 1.23 sec) silicon_cluster_4.inp OK ( 1.75 sec) silicon_cluster_5.inp OK ( 1.31 sec) silicon_cluster_6.inp OK ( 1.44 sec) al2o3.inp OK ( 6.61 sec) al2o3-res.inp OK ( 9.49 sec) nh3_4x6.inp OK ( 1.93 sec) nh3_4x6_npt.inp OK ( 2.01 sec) nh3_dist.inp OK ( 1.97 sec) nh3_dist_npt.inp OK ( 2.17 sec) cu_eam_0.inp OK ( 1.44 sec) cu_eam_1.inp OK ( 1.62 sec) cu_eam_2.inp OK ( 1.69 sec) cu_eam_3.inp OK ( 4.62 sec) NaCl.inp OK ( 2.82 sec) NaCl-H2O.inp OK ( 1.76 sec) water_2_TS.inp OK ( 9.18 sec) water_2_TS_CG.inp OK ( 19.49 sec) argon.inp OK ( 3.63 sec) 2d_pot.inp OK ( 1.03 sec) ace_ala_nme.inp OK ( 1.70 sec) ace_ala_nme-ambconn.inp OK ( 1.67 sec) ace_ala_nme-amber.inp OK ( 1.07 sec) agpt.inp OK ( 2.43 sec) flibe_nopol.inp OK ( 1.20 sec) fli_nopol_small1.inp OK ( 1.09 sec) fli_nopol_small2.inp OK ( 1.03 sec) fli_nopol_small3.inp OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/Fist/regtest-3 (172 of 303) done in 91.14 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-hfx-stress ch3-admm.inp OK ( 22.36 sec) ch3.inp OK ( 30.20 sec) ch4-admm.inp OK ( 25.49 sec) h2o.inp OK ( 21.02 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-hfx-stress (173 of 303) done in 99.07 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-nmr-5 h2o-gapw-1.inp OK ( 7.16 sec) h2o-gapw-3.inp OK ( 7.07 sec) h2o-gapw-4.inp OK ( 5.37 sec) o2-gapw-uks-1.inp OK ( 17.63 sec) o2-gapw-uks-3.inp OK ( 17.12 sec) o2-gapw-uks-4.inp OK ( 11.17 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-nmr-5 (174 of 303) done in 65.52 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-almo-trustr BN-cg.inp OK ( 33.53 sec) FHchain-dogleg.inp OK ( 81.66 sec) water-ionic-md-cauchy.inp OK ( 15.16 sec) ice-block-diag-trustr.inp OK ( 53.41 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-almo-trustr (175 of 303) done in 183.76 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-sccs-1 H2O_sccs_td_fft.inp OK ( 31.15 sec) H2O_sccs_td_cd5_fg.inp OK ( 35.78 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-sccs-1 (176 of 303) done in 66.93 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-dm-ls-scf-1 H2-big-1.inp OK ( 4.99 sec) H2-big-2.inp OK ( 4.84 sec) H2-big-3.inp OK ( 5.02 sec) H2-big-4.inp OK ( 4.99 sec) H2-big-5.inp OK ( 2.68 sec) H2-big-6.inp OK ( 2.28 sec) H2-big-7.inp OK ( 8.15 sec) H2-big-8.inp OK ( 7.79 sec) H2-big-9.inp OK ( 4.79 sec) H2-big-10.inp OK ( 19.10 sec) H2-big-11.inp OK ( 32.96 sec) H2-big-12.inp OK ( 5.14 sec) H2O-32-se-ls-2.inp OK ( 4.67 sec) H2-big-nimages.inp OK ( 5.09 sec) H2O-32-dftb-ls-2.inp OK ( 1.81 sec) H2O-32-dftb-ls-2-2.inp OK ( 4.15 sec) H2O-32-dftb-ls-3.inp OK ( 1.74 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-dm-ls-scf-1 (177 of 303) done in 120.20 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp OK ( 30.15 sec) H2O_sccs_td_cd5_geo_opt.inp OK ( 35.31 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-sccs-3 (178 of 303) done in 65.46 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp OK ( 15.56 sec) RI_laplace_MP2_CH3.inp OK ( 19.71 sec) RI_laplace_MP2_CH3_svd.inp OK ( 18.22 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-ri-laplace-mp2 (179 of 303) done in 53.49 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp OK ( 11.67 sec) CH_BeckeRoussel_R_1.0.inp OK ( 14.26 sec) H2O_BeckeRoussel_R_0.0.inp OK ( 3.77 sec) H2O_BeckeRoussel_R_1.0.inp OK ( 3.40 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp OK ( 1.69 sec) CH_LDA_HOLE_T_C_LR_1.0.inp OK ( 5.41 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp OK ( 3.24 sec) CH_PBE_HOLE_T_C_LR_1.0.inp OK ( 11.31 sec) CH_GV09_1.0.inp OK ( 18.07 sec) H2O_GV09_1.0.inp OK ( 21.98 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-hole-funct (180 of 303) done in 94.81 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp OK ( 3.15 sec) C4H10-qmmm-gauss-1.inp OK ( 2.49 sec) C4H10-qmmm-gauss-2.inp OK ( 3.11 sec) C4H10-qmmm-gauss-3.inp OK ( 4.78 sec) C4H10-qmmm-gauss-4.inp OK ( 4.88 sec) C4H10-qmmm-gauss-5.inp OK ( 4.68 sec) C4H10-qmmm-gauss-6.inp OK ( 4.78 sec) C4H10-qmmm-gauss-7.inp OK ( 5.33 sec) C4H10-qmmm-gauss-9.inp OK ( 3.31 sec) C4H10-qmmm-gauss-10.inp OK ( 3.11 sec) C4H10-qmmm-gauss-11.inp OK ( 6.28 sec) C11H24-qmmm-gauss-0.inp OK ( 6.20 sec) sio2-qmmm-gauss-1.inp OK ( 6.43 sec) sio2-qmmm-gauss-2.inp OK ( 6.18 sec) sio2-qmmm-gauss-3.inp OK ( 3.76 sec) constr.inp OK ( 11.04 sec) C4H10-qmmm-gauss-12.inp OK ( 4.15 sec) constr_hb_mm.inp OK ( 7.36 sec) constr_hb_qm.inp OK ( 7.91 sec) water_3_dist.inp OK ( 3.57 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QMMM/QS/regtest-3 (181 of 303) done in 102.49 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-tddfpt H2O_tddfpt-s-1.inp OK ( 3.77 sec) H2O_tddfpt-t-1.inp OK ( 3.66 sec) NO_tddfpt-s-1.inp OK ( 15.89 sec) NO_tddfpt-t-1.inp OK ( 16.08 sec) H2O_tddfpt-s-2.inp OK ( 4.38 sec) H2O_tddfpt-t-2.inp OK ( 4.48 sec) NO_tddfpt-t-2.inp OK ( 15.89 sec) H2O_tddfpt-s-3.inp OK ( 3.98 sec) H2O_tddfpt-t-3.inp OK ( 4.24 sec) NO_tddfpt-s-3.inp OK ( 10.34 sec) NO_tddfpt-t-3.inp OK ( 16.34 sec) H2O_tddfpt_NTO.inp OK ( 7.04 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-tddfpt (182 of 303) done in 106.07 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-gpw-5 si8_pmix.inp OK ( 15.53 sec) si8_kerker.inp OK ( 13.99 sec) si8_pulay.inp OK ( 14.57 sec) si8_broy.inp OK ( 14.64 sec) si8_pulay_md.inp OK ( 67.07 sec) si8_pulay_skip.inp OK ( 25.38 sec) si8_pulay_reduce.inp OK ( 14.65 sec) si8_pulay_restore.inp OK ( 14.04 sec) si8_pulay_inverse.inp OK ( 15.14 sec) si8_pulay_inv_dbcsr.inp OK ( 14.66 sec) si8_pulay_off.inp OK ( 14.63 sec) si8_pmix_nosmear_mocubes.inp OK ( 15.09 sec) si8_pulay_mocubes.inp OK ( 14.99 sec) si7c_kerker_test4.inp OK ( 16.67 sec) si7c_kerker_test4_nopmix.inp OK ( 15.16 sec) si7c_pulay_gapw.inp OK ( 19.54 sec) si7c_broy_gapw.inp OK ( 22.03 sec) si7c_broy_gapw_a04_atomic.inp OK ( 28.95 sec) si7c_broy_gapw_a04_restart.inp OK ( 6.47 sec) si7c_broy_gapw_a04_nopmix.inp OK ( 27.73 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-gpw-5 (183 of 303) done in 390.93 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp OK ( 1.67 sec) H2O-qmmm-gauss-14-geep-3.inp OK ( 1.67 sec) H2O-qmmm-gauss-14-geep-4.inp OK ( 1.82 sec) H2O-qmmm-gauss-14-geep-5.inp OK ( 1.79 sec) H2O-qmmm-gauss-14-geep-6.inp OK ( 1.75 sec) H2O-qmmm-gauss-14-geep-7.inp OK ( 1.67 sec) H2O-qmmm-gauss-14-geep-8.inp OK ( 1.78 sec) H2O-qmmm-gauss-14-geep-9.inp OK ( 1.72 sec) H2O-qmmm-gauss-14-geep-10.inp OK ( 1.73 sec) H2O-qmmm-gauss-14-geep-11.inp OK ( 1.73 sec) H2O-qmmm-gauss-14-geep-12.inp OK ( 2.01 sec) H2O-qmmm-gauss-14-geep-13.inp OK ( 1.99 sec) H2O-qmmm-gauss-14-geep-14.inp OK ( 1.92 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 ( 2.54 sec) H2O-qmmm-gauss-14-geep-18.inp OK ( 9.22 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QMMM/QS/regtest-2-swave (184 of 303) done in 38.98 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/Fist/regtest-1-3 TNF2.inp OK ( 1.70 sec) TNF2_OPLS.inp OK ( 2.09 sec) H+.inp OK ( 1.77 sec) ef.inp OK ( 0.94 sec) h2o-32-g3x3-mult.inp OK ( 1.43 sec) 1atom_multipole.inp OK ( 1.05 sec) multipole_charge.inp OK ( 1.05 sec) multipole_charge_check.inp OK ( 1.05 sec) multipole_charge2.inp OK ( 0.86 sec) multipole_charge3.inp OK ( 1.01 sec) multipole_charge_dipole.inp OK ( 0.95 sec) multipole_charge_quadrupole.inp OK ( 0.87 sec) multipole_dipole.inp OK ( 0.96 sec) multipole_dipole_quadrupole.inp OK ( 0.94 sec) multipole_quadrupole.inp OK ( 0.95 sec) multipole_zero.inp OK ( 0.96 sec) deca_ala_include.inp OK ( 3.96 sec) multipole_ch_dip.dbg_f.inp OK ( 4.08 sec) multipole_ch_dip.dbg_f_real.inp OK ( 3.40 sec) multipole_ch_dip.dbg_f_rec.inp OK ( 7.67 sec) multipole_ch_dip_qu.dbg_f.inp OK ( 3.51 sec) multipole_ch_qu.dbg_f.inp OK ( 4.16 sec) multipole_ch_qu.dbg_f_real.inp OK ( 16.66 sec) multipole_ch_qu.dbg_f_rec.inp OK ( 10.14 sec) multipole_charge.dbg_f.inp OK ( 1.31 sec) multipole_charge.dbg_f_real.inp OK ( 2.40 sec) multipole_charge.dbg_f_rec.inp OK ( 1.46 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/Fist/regtest-1-3 (185 of 303) done in 77.33 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-nonortho graphite.inp OK ( 5.41 sec) graphite2.inp OK ( 5.86 sec) graphite3.inp OK ( 5.55 sec) graphite-stm.inp OK ( 54.98 sec) graphite-lumo.inp OK ( 12.73 sec) graph_b111.inp OK ( 91.60 sec) graph_b111_gapw.inp OK ( 107.00 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-nonortho (186 of 303) done in 283.13 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-cdft-4-3 HeH-noconstraint.inp OK ( 5.22 sec) HeH-cdft-newton-fd1.inp OK ( 15.72 sec) HeH-cdft-md-newton-1-1.inp OK ( 9.68 sec) HeH-cdft-md-broyden-5-1.inp OK ( 12.02 sec) HeH-cdft-md-broyden-5-5.inp OK ( 11.73 sec) HeH-mixed-cdft-md-newton-1-1.inp OK ( 12.11 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-cdft-4-3 (187 of 303) done in 66.48 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/NNP/regtest-1 H2O-64_NNP_MD.inp OK ( 9.61 sec) H2O_C-NNP_MD.inp OK ( 1.55 sec) H2O-64_C-NNP_MD.inp OK ( 13.92 sec) H2O-64_C-NNP_MD-NpT.inp OK ( 19.36 sec) H2O-64_C-NNP_MD-NpT-numeric.inp OK ( 48.20 sec) H2O-64_C-NNP_biased_MD.inp OK ( 14.97 sec) H2O-64_C-NNP_biased_MD_restart.inp OK ( 13.33 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/NNP/regtest-1 (188 of 303) done in 120.94 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-cdft-3 HeH-noconstraint.inp OK ( 5.02 sec) HeH-cdft-state-1.inp OK ( 6.42 sec) HeH-cdft-state-2.inp OK ( 6.98 sec) HeH-mixed-cdft-1.inp OK ( 2.36 sec) HeH-mixed-cdft-2.inp OK ( 2.36 sec) HeH-mixed-cdft-3.inp OK ( 2.19 sec) HeH-mixed-cdft-11.inp OK ( 2.23 sec) HeH-mixed-cdft-4.inp OK ( 2.59 sec) HeH-mixed-cdft-5.inp OK ( 2.70 sec) HeH-mixed-cdft-6.inp OK ( 6.69 sec) HeH-mixed-cdft-7.inp OK ( 7.19 sec) HeH-mixed-cdft-12.inp OK ( 2.23 sec) HeH-mixed-cdft-8.inp OK ( 2.43 sec) HeH-mixed-cdft-9.inp OK ( 3.19 sec) HeH-mixed-cdft-10.inp OK ( 8.83 sec) HeH-mixed-cdft-13.inp OK ( 2.55 sec) HeH-mixed-cdft-14.inp OK ( 3.13 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-cdft-3 (189 of 303) done in 69.08 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-bs cu2cl6_m1_std.inp OK ( 35.87 sec) cu2cl6_m3_std.inp OK ( 37.12 sec) cu2cl6_m1_clp6cud9.inp OK ( 33.61 sec) cu2cl6_m3_clp6cud9.inp OK ( 35.75 sec) o2.inp OK ( 30.97 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-bs (190 of 303) done in 173.32 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp OK ( 20.73 sec) RI_laplace_cubic_MP2_CH3.inp OK ( 25.09 sec) RI_laplace_cubic_MP2_CH3_svd.inp OK ( 25.90 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-ri-laplace-mp2-cubic (191 of 303) done in 71.73 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp OK ( 12.69 sec) Cu-H2-qmmm-image-1-gpw.inp OK ( 13.38 sec) Cu-H2-qmmm-image-2.inp OK ( 12.69 sec) Cu-H2-qmmm-image-3.inp OK ( 20.15 sec) Cu-H2-qmmm-image-4.inp OK ( 5.05 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QMMM/QS/regtest-image (192 of 303) done in 63.96 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-mp2-4 H2O_NO_HFX.inp OK ( 22.92 sec) H2O_ADMM_MP2.inp OK ( 26.50 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-mp2-4 (193 of 303) done in 49.43 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/Fist/regtest-1-2 water_3.inp OK ( 3.17 sec) water_3_g3x3.inp OK ( 3.27 sec) water_3_dist.inp OK ( 3.18 sec) water32_hbonds_2.inp OK ( 1.45 sec) water_hbonds_dist.inp OK ( 3.11 sec) ethene.inp OK ( 1.79 sec) butane.inp OK ( 3.11 sec) deca_ala.inp OK ( 3.97 sec) deca_ala2.inp OK ( 2.18 sec) deca_ala2_xyz.inp OK ( 2.82 sec) deca_ala2_xyz_pdb.inp OK ( 2.02 sec) deca_ala3.inp OK ( 1.62 sec) deca_ala_reftraj.inp OK ( 1.65 sec) deca_ala4.inp OK ( 1.66 sec) deca_ala_reftraj2.inp OK ( 1.53 sec) deca_ala_reftraj3.inp OK ( 1.24 sec) deca_ala5.inp OK ( 1.58 sec) h2po4.inp OK ( 7.93 sec) multi_psf.inp OK ( 12.49 sec) multi_frag.inp OK ( 9.84 sec) multi_frag_check.inp OK ( 6.58 sec) deca_ala_intern.inp OK ( 1.24 sec) water_intern.inp OK ( 1.00 sec) argon_msst.inp OK ( 1.33 sec) argon_msst_damped.inp OK ( 1.17 sec) h2.inp OK ( 0.91 sec) h2_parse.inp OK ( 0.98 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/Fist/regtest-1-2 (194 of 303) done in 82.82 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/Fist/regtest-4 acn.inp OK ( 3.64 sec) nh3-meta-1.inp OK ( 2.50 sec) nh3-meta-ref.inp OK ( 1.73 sec) nh3-meta-ref2.inp OK ( 1.18 sec) nh3-meta-2.inp OK ( 2.37 sec) ethene_colv0.inp OK ( 2.38 sec) ethene_colv1.inp OK ( 2.50 sec) ethene_colv1_npt.inp OK ( 2.68 sec) ethene_colv2.inp OK ( 2.42 sec) ethene_colv2_npt.inp OK ( 2.61 sec) H2O-32_SPME_fp.inp OK ( 2.82 sec) H2O-restraint.inp OK ( 1.14 sec) ethene-restraint.inp OK ( 1.42 sec) ethene-restraint2.inp OK ( 1.48 sec) ethene-no-restraint.inp OK ( 1.48 sec) ethene-ck-restraint.inp OK ( 1.50 sec) H2O-restraint_3x3.inp OK ( 1.07 sec) nh3-restraint4x6.inp OK ( 1.43 sec) nh3-restraint-fixd.inp OK ( 1.48 sec) loop.inp OK ( 1.79 sec) pentadiene.inp OK ( 1.37 sec) cyhex.inp OK ( 1.50 sec) cycbut.inp OK ( 1.55 sec) H2O-1.inp OK ( 1.13 sec) H2O-2-mul0.inp OK ( 1.03 sec) H2O-2-ovwr.inp OK ( 1.08 sec) H2O-2-multi.inp OK ( 1.16 sec) H2O-2-multi-pw.inp OK ( 1.07 sec) h2o2_amber.inp OK ( 1.13 sec) gly_amber.inp OK ( 1.17 sec) mol_amber.inp OK ( 1.21 sec) acn_respa.inp OK ( 5.29 sec) nh3-restraint-fixd-2.inp OK ( 1.35 sec) nh3_wat-restraint-fixd-3.inp OK ( 2.05 sec) nh3_wat-restraint-fixd-4.inp OK ( 1.47 sec) nh3_bfgs.inp OK ( 1.39 sec) nh3_bfgs_r.inp OK ( 1.49 sec) ethene_colv1_growth.inp OK ( 2.59 sec) ethene_colv1_growth_lim.inp OK ( 2.56 sec) H2O-restraint_2.inp OK ( 1.27 sec) H2O-restraint_2r.inp OK ( 1.25 sec) nh3-meta-walks_1.inp OK ( 2.18 sec) nh3-meta-walks_2.inp OK ( 2.45 sec) nh3-meta-walks_1r.inp OK ( 2.54 sec) nh3-meta-walks_2r.inp OK ( 2.32 sec) H2O-meta-combine.inp OK ( 1.40 sec) lewis.inp OK ( 1.64 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/Fist/regtest-4 (195 of 303) done in 86.24 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-kp-2 Ar_1.inp OK ( 170.33 sec) Ar_2.inp OK ( 12.52 sec) Ar_3.inp OK ( 12.24 sec) Al_1_4.inp OK ( 84.06 sec) H_sym.inp OK ( 6.62 sec) cc1.inp OK ( 158.87 sec) cc2.inp OK ( 161.47 sec) C_bs.inp OK ( 18.44 sec) C_band1.inp OK ( 42.70 sec) C_band2.inp OK ( 38.55 sec) C_band3.inp OK ( 49.33 sec) ccn1.inp OK ( 53.71 sec) ccn2.inp OK ( 64.18 sec) ccn3.inp OK ( 27.04 sec) ccn4.inp OK ( 30.97 sec) cc2_lri.inp OK ( 96.86 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-kp-2 (196 of 303) done in 1027.91 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-gpw-7 si8_pmix_otdiag.inp OK ( 15.01 sec) si8_broy_kry.inp OK ( 21.83 sec) si8_broy_kry_r.inp OK ( 52.22 sec) H2O-meta-mindisp.inp OK ( 12.27 sec) H2O-meta-mindisp2.inp OK ( 13.68 sec) si8_broy_lsd.inp OK ( 26.34 sec) md-01.inp OK ( 14.78 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-gpw-7 (197 of 303) done in 156.13 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp OK ( 75.78 sec) si8_noort_broy_wc_jacobi_ene2.inp OK ( 72.48 sec) si8_noort_broy_wc_jacobi_ene1.inp OK ( 80.74 sec) si8_noort_broy_wc_direct_ene.inp OK ( 72.95 sec) si8_lsd_broy_stm.inp OK ( 17.70 sec) si8_lsd_broy_wc_ene.inp OK ( 15.49 sec) si8_lsd_broy_wc.inp OK ( 14.82 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-gpw-6-2 (198 of 303) done in 349.95 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp OK ( 7.27 sec) C11H24-qmmmgapw-gauss-0.inp OK ( 8.14 sec) H2O-qmmm-gapw-fdbg.inp OK ( 25.47 sec) H2O-qmmm-hfx.inp OK ( 12.84 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QMMM/QS/regtest-gapw (199 of 303) done in 53.72 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-mp2-3 H2O-03.inp OK ( 15.70 sec) CH3_GPW.inp OK ( 26.34 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-mp2-3 (200 of 303) done in 42.04 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-mp2-2 Ne2.inp OK ( 46.92 sec) H2O-02.inp OK ( 23.78 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-mp2-2 (201 of 303) done in 70.70 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp OK ( 5.45 sec) H2O-VIB-MS-INT-2.inp OK ( 5.28 sec) vib-mixed.inp OK ( 12.67 sec) dip-mixed.inp OK ( 3.95 sec) vib-int-mixed.inp OK ( 51.40 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-ot-1-vib (202 of 303) done in 78.76 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-gpw-6-4 c8_kerker_gapw.inp OK ( 5.95 sec) c8_broy.inp OK ( 7.12 sec) c8_broy_gop.inp OK ( 16.04 sec) c8_broy_gapw.inp OK ( 10.01 sec) c8_broy_gapw_gop.inp OK ( 23.22 sec) Ne_nlcc_md.inp OK ( 14.07 sec) c8_broy_elpa.inp OK ( 7.18 sec) Ne_GAPW_nlcc_md.inp OK ( 11.95 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-gpw-6-4 (203 of 303) done in 95.53 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-stress LiH-stress-lda-rks.inp OK ( 11.15 sec) LiH-stress-lda-uks.inp OK ( 13.54 sec) LiH-stress-pbe-rks.inp OK ( 13.50 sec) LiH-stress-pbe-uks.inp OK ( 19.28 sec) SiC-stress-pbe-nlcc.inp OK ( 11.65 sec) SiC-stress-tpss.inp OK ( 77.88 sec) LiH-stress-pbe-uks-vdW.inp OK ( 19.90 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-stress (204 of 303) done in 166.90 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-chi-1 H2O-chi-gpw-1.inp OK ( 7.89 sec) H2O-chi-gpw-2.inp OK ( 7.78 sec) O2-uks-chi-gpw-1.inp OK ( 18.40 sec) O2-uks-chi-gpw-2.inp OK ( 18.35 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-chi-1 (205 of 303) done in 52.43 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp OK ( 2.32 sec) ace_ala_nme_pm6_01.inp OK ( 5.32 sec) ace_ala_nme_pm6_02.inp OK ( 5.50 sec) ace_ala_nme_pm6_03.inp OK ( 5.48 sec) ace_ala_nme_pm6_04.inp OK ( 3.43 sec) ace_ala_nme_pm6_05.inp OK ( 3.72 sec) ace_ala_nme_pm6_06.inp OK ( 3.92 sec) ace_ala_nme_pm6_07.inp OK ( 5.28 sec) ace_ala_nme_pm6_08.inp OK ( 4.99 sec) ace_ala_nme_pm6_09.inp OK ( 5.64 sec) ace_ala_nme_pm6_10.inp OK ( 3.76 sec) ace_ala_nme_pm6_11.inp OK ( 3.65 sec) ace_ala_nme_pm6_12.inp OK ( 3.44 sec) H2O-32-dftb-trs4.inp OK ( 1.66 sec) H2O-32-dftb-ls-5.inp OK ( 2.22 sec) H2O-32-dftb-ls-6.inp OK ( 2.20 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-dm-ls-scf-2 (206 of 303) done in 62.55 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/Fist/regtest-2 H2O-32_ewald.inp OK ( 1.39 sec) H2O-32_PME.inp OK ( 1.69 sec) H2O-32_SPME.inp OK ( 1.52 sec) H2O-32_SPME_avg2.inp OK ( 1.11 sec) H2O-32_SPME_res_1.inp OK ( 1.14 sec) H2O-32_SPME_res_2.inp OK ( 1.17 sec) H2O-32_SPME_res_3.inp OK ( 1.25 sec) H2O-32_SPME_res_4.inp OK ( 1.09 sec) H2O-32_NPT.inp OK ( 1.39 sec) H2O-32_NPT_res_1.inp OK ( 1.10 sec) H2O-32_NPT_res_2.inp OK ( 1.58 sec) H2O-32_NPT_res_3.inp OK ( 1.30 sec) H2O-32_NPT_res_4.inp OK ( 1.21 sec) H2O-32_NPT_res_5.inp OK ( 1.76 sec) water_IPBV.inp OK ( 9.43 sec) water_IPBV_flex.inp OK ( 8.87 sec) sod.inp OK ( 1.40 sec) sod2.inp OK ( 1.50 sec) H2O-32_SPME_fixed.inp OK ( 2.70 sec) H2O-32_SPME_fixed_mol.inp OK ( 2.79 sec) nacl_wat.inp OK ( 12.72 sec) H2O-ST_debug.inp OK ( 9.34 sec) H2O-32_SPME_fixed_clv.inp OK ( 1.77 sec) H2O-32_SPME_fixed_cross_clv.inp OK ( 1.90 sec) H2O_cs_intra_debug.inp OK ( 10.37 sec) H2O_cs_intra_debug.inp OK ( 9.86 sec) H2O_cs_intra_geo_opt.inp OK ( 2.62 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/Fist/regtest-2 (207 of 303) done in 93.97 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-cdft-4-2 HeH-noconstraint.inp OK ( 5.13 sec) HeH-cdft-newton-fd1backward.inp OK ( 5.08 sec) HeH-cdft-newton-fd2.inp OK ( 6.16 sec) HeH-cdft-newton-fd1central.inp OK ( 5.69 sec) HeH-cdft-newton-ls-fd2backward.inp OK ( 14.92 sec) HeH-cdft-newton-fd1backward-restjacobian.inp OK ( 4.03 sec) HeH-cdft-newton-contls-fd2backward.inp OK ( 17.16 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-cdft-4-2 (208 of 303) done in 58.17 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp OK ( 8.64 sec) CH3-hybrid-b3lyp-lsd-g03.inp OK ( 11.37 sec) CH3-hybrid-handh-lsd.inp OK ( 10.08 sec) CH3-hybrid-handhlyp-lsd.inp OK ( 9.59 sec) CH3-hybrid-pbe0-lsd.inp OK ( 10.23 sec) NE-hybrid-HSE03-lda.inp OK ( 8.44 sec) NE-hybrid-HSE06-lda.inp OK ( 7.47 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-hybrid-2 (209 of 303) done in 65.82 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp OK ( 13.43 sec) CH3_B2PLYP_allelec.inp OK ( 33.85 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-double-hybrid-3 (210 of 303) done in 47.27 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/ATOM/regtest-1 Ac.inp OK ( 1.37 sec) Ag.inp OK ( 3.60 sec) Al.inp OK ( 2.35 sec) Am.inp OK ( 4.65 sec) Ar.inp OK ( 2.33 sec) As.inp OK ( 3.08 sec) At.inp OK ( 1.22 sec) Au.inp OK ( 2.29 sec) Ba.inp OK ( 1.63 sec) Be.inp OK ( 1.13 sec) Bi.inp OK ( 4.88 sec) B.inp OK ( 2.81 sec) Bk.inp OK ( 2.66 sec) Br.inp OK ( 1.10 sec) Ca.inp OK ( 1.08 sec) Cd.inp OK ( 0.97 sec) Ce.inp OK ( 1.77 sec) Cf.inp OK ( 1.55 sec) C.inp OK ( 2.08 sec) Cl.inp OK ( 1.20 sec) Cm.inp OK ( 1.50 sec) Co.inp OK ( 2.24 sec) Cr.inp OK ( 2.40 sec) Cs.inp OK ( 3.12 sec) Cu.inp OK ( 3.79 sec) Dy.inp OK ( 3.22 sec) Er.inp OK ( 2.76 sec) Es.inp OK ( 1.02 sec) Eu.inp OK ( 3.15 sec) Fe.inp OK ( 1.01 sec) F.inp OK ( 1.07 sec) Fm.inp OK ( 2.67 sec) Fr.inp OK ( 2.61 sec) Ga.inp OK ( 1.38 sec) Gd.inp OK ( 1.57 sec) Ge.inp OK ( 3.67 sec) He.inp OK ( 0.96 sec) Hf.inp OK ( 1.26 sec) Hg.inp OK ( 5.67 sec) H.inp OK ( 0.94 sec) Ho.inp OK ( 3.12 sec) I.inp OK ( 1.03 sec) In.inp OK ( 3.13 sec) Ir.inp OK ( 3.57 sec) K.inp OK ( 0.97 sec) Kr.inp OK ( 1.42 sec) La.inp OK ( 1.56 sec) Li.inp OK ( 0.91 sec) Lr.inp OK ( 2.06 sec) Lu.inp OK ( 1.92 sec) Md.inp OK ( 1.85 sec) Mg.inp OK ( 0.98 sec) Mn.inp OK ( 2.24 sec) Mo.inp OK ( 1.28 sec) Na.inp OK ( 4.00 sec) Nb.inp OK ( 1.62 sec) Nd.inp OK ( 3.21 sec) Ne.inp OK ( 3.39 sec) Ni.inp OK ( 3.07 sec) N.inp OK ( 1.45 sec) No.inp OK ( 1.51 sec) Np.inp OK ( 1.54 sec) O.inp OK ( 1.26 sec) Os.inp OK ( 1.95 sec) Pa.inp OK ( 2.14 sec) Pb.inp OK ( 3.76 sec) Pd.inp OK ( 3.98 sec) P.inp OK ( 5.11 sec) Pm.inp OK ( 2.97 sec) Po.inp OK ( 2.54 sec) Pr.inp OK ( 1.37 sec) Pt.inp OK ( 1.31 sec) Pu.inp OK ( 4.10 sec) Ra.inp OK ( 1.13 sec) Rb.inp OK ( 1.96 sec) Re.inp OK ( 1.76 sec) Rh.inp OK ( 1.24 sec) Rn.inp OK ( 3.35 sec) Ru.inp OK ( 2.74 sec) Sb.inp OK ( 2.51 sec) Sc.inp OK ( 2.05 sec) Se.inp OK ( 3.05 sec) Si.inp OK ( 2.46 sec) S.inp OK ( 2.40 sec) Sm.inp OK ( 3.86 sec) Sn.inp OK ( 2.75 sec) Sr.inp OK ( 2.09 sec) Ta.inp OK ( 2.95 sec) Tb.inp OK ( 1.86 sec) Tc.inp OK ( 1.60 sec) Te.inp OK ( 3.24 sec) Th.inp OK ( 3.49 sec) Ti.inp OK ( 2.84 sec) Tl.inp OK ( 1.85 sec) Tm.inp OK ( 3.75 sec) U.inp OK ( 3.87 sec) V.inp OK ( 1.35 sec) W.inp OK ( 3.00 sec) Xe.inp OK ( 1.54 sec) Yb.inp OK ( 1.81 sec) Y.inp OK ( 1.62 sec) Zn.inp OK ( 1.21 sec) Zr.inp OK ( 2.17 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/ATOM/regtest-1 (211 of 303) done in 237.58 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/SE/regtest-3-3 wfn_ex1.inp OK ( 6.05 sec) wfn_ex2.inp OK ( 6.25 sec) wfn_ex3.inp OK ( 6.49 sec) wfn_ex4.inp OK ( 6.70 sec) H2O-4.inp OK ( 10.28 sec) LiH.inp OK ( 3.24 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/SE/regtest-3-3 (212 of 303) done in 39.00 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/DFTB/regtest-nonscc ch2o-1.inp OK ( 1.04 sec) ch2o-2.inp OK ( 1.25 sec) ch2o-3.inp OK ( 1.16 sec) ch2o-r.inp OK ( 1.33 sec) h2-1.inp OK ( 1.10 sec) h2-2.inp OK ( 1.16 sec) h2-3.inp OK ( 1.04 sec) h2-4.inp OK ( 1.30 sec) h2o-32_1.inp OK ( 2.22 sec) h2o-32_2.inp OK ( 2.32 sec) h2o-32_3.inp OK ( 1.83 sec) h2o-32_4.inp OK ( 6.41 sec) MoS.inp OK ( 1.71 sec) n2.inp OK ( 2.83 sec) s2.inp OK ( 1.41 sec) ch2o_atprop.inp OK ( 1.10 sec) MoS_atprop.inp OK ( 1.86 sec) h2o-32_atprop.inp OK ( 2.36 sec) co2_1.inp OK ( 1.16 sec) co2_2.inp OK ( 1.10 sec) co2_3.inp OK ( 1.09 sec) si_kp1.inp OK ( 3.58 sec) si_kp2.inp OK ( 18.59 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/DFTB/regtest-nonscc (213 of 303) done in 58.94 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-slab hbn3_1h2o_ff.inp OK ( 112.32 sec) hbn3_1h2o_ff_pyz.inp OK ( 108.53 sec) hbn3_1h2o_dipcor_ff.inp OK ( 115.58 sec) hbn3_1h2o_dipcor_ff_pyz.inp OK ( 119.02 sec) hbn3_1h2o_ff_pyz_2dps.inp OK ( 105.30 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-slab (214 of 303) done in 560.76 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/xTB/regtest-4 H2O-32-xtb-ls-1.inp OK ( 4.73 sec) H2O-32-xtb-ls-2.inp OK ( 2.29 sec) H2O-32-xtb-ls-3.inp OK ( 2.15 sec) H2O-32-xtb-ls-4.inp OK ( 2.76 sec) H2O-32-xtb-ls-5.inp OK ( 2.78 sec) H2O-32-xtb-ls-6.inp OK ( 2.87 sec) H2O-32-xtb-ls-7.inp OK ( 3.16 sec) H2O-32-xtb-ls-8.inp OK ( 3.24 sec) H2O-xtb-tc2-1.inp OK ( 2.85 sec) H2O-xtb-tc2-2.inp OK ( 2.77 sec) H2O-32-xtb-trs4.inp OK ( 1.85 sec) H2O-32-xtb-trs4-dyn.inp OK ( 2.01 sec) h2o_vib.inp OK ( 5.46 sec) tmol.inp OK ( 2.10 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/xTB/regtest-4 (215 of 303) done in 41.02 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/NEB/regtest-4 NEB-MIXED.inp OK ( 9.34 sec) 2gly_IT-NEB-CV.inp OK ( 8.04 sec) 2gly_IT-NEB-CV-res.inp OK ( 3.88 sec) UO2-2x2x2-CI-NEB-core-shell.inp OK ( 16.38 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp OK ( 13.81 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/NEB/regtest-4 (216 of 303) done in 51.45 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-gw-ic-model IC_no_wf_update.inp OK ( 35.37 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-gw-ic-model (217 of 303) done in 35.37 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-epr-2 NO2-EPR-1.inp OK ( 21.81 sec) NO2-EPR-2.inp OK ( 9.14 sec) NO2-EPR-3.inp OK ( 11.74 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-epr-2 (218 of 303) done in 42.70 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp OK ( 19.25 sec) H2O_B2PLYP.inp OK ( 12.19 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-double-hybrid-1 (219 of 303) done in 31.44 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QMMM/xTB/regtest wdim_scc.inp OK ( 1.21 sec) wdim_nonscc.inp OK ( 1.26 sec) wdimmc_scc.inp OK ( 1.17 sec) wdimmc_nonscc.inp OK ( 1.20 sec) epc_1.inp OK ( 1.29 sec) epc_2.inp OK ( 1.27 sec) epc_3.inp OK ( 1.31 sec) epc_4.inp OK ( 1.34 sec) fdeb_1.inp OK ( 3.97 sec) fdeb_2.inp OK ( 4.11 sec) fdeb_3.inp OK ( 3.77 sec) fdeb_4.inp OK ( 4.66 sec) fdeb_5.inp OK ( 3.52 sec) fdeb_6.inp OK ( 4.62 sec) fdeb_7.inp OK ( 6.40 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QMMM/xTB/regtest (220 of 303) done in 41.09 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp OK ( 9.29 sec) dftd2_t1.inp OK ( 1.60 sec) dftd2_t2.inp OK ( 1.11 sec) dftd2_t3.inp OK ( 1.26 sec) dftd2_t4.inp OK ( 5.43 sec) dftd3_t1.inp OK ( 1.65 sec) dftd3_t2.inp OK ( 1.29 sec) dftd3_t3.inp OK ( 2.38 sec) dftd3src1.inp OK ( 9.84 sec) dftd3src2.inp OK ( 21.87 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-dft-vdw-corr-1 (221 of 303) done in 55.71 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-gpw-9 nlcc-mix.inp OK ( 17.71 sec) C2H4_GRRM.inp OK ( 1.71 sec) h2o_GRRM.inp OK ( 5.44 sec) C2H4_frozen_GRRM.inp OK ( 1.80 sec) h2o_frozen_GRRM.inp OK ( 4.57 sec) C2H4_SCINE.inp OK ( 2.65 sec) h2o_SCINE.inp OK ( 5.25 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-gpw-9 (222 of 303) done in 39.12 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-meta H2O-IP-meta.inp OK ( 42.07 sec) acid_water_meta.inp OK ( 12.22 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-meta (223 of 303) done in 54.29 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/Fist/regtest-8 G87.inp OK ( 6.58 sec) G87_2.inp OK ( 6.39 sec) G96.inp OK ( 6.30 sec) G96_ei_scale.inp OK ( 5.77 sec) water.inp OK ( 3.28 sec) water_vel.inp OK ( 3.33 sec) water_2.inp OK ( 3.46 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/Fist/regtest-8 (224 of 303) done in 35.10 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp OK ( 2.67 sec) nh3_g4x6_excl_qm.inp OK ( 2.96 sec) water_colv_excl_mm.inp OK ( 3.23 sec) water_colv_excl_qm.inp OK ( 2.85 sec) water_fixd_excl_mm.inp OK ( 2.25 sec) water_fixd_excl_qm.inp OK ( 3.05 sec) water_g3x3_excl_mm.inp OK ( 2.51 sec) water_g3x3_excl_qm.inp OK ( 2.69 sec) Si_tersoff_qmmm.inp OK ( 14.95 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QMMM/SE/regtest_2 (225 of 303) done in 37.16 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QMMM/QS/regtest-4 crys_per_qmmm.inp OK ( 8.13 sec) crys_per_qmmm_anal.inp OK ( 6.89 sec) crys_per_qmmm_spln.inp OK ( 7.70 sec) crys_per_qmmm_none.inp OK ( 4.63 sec) acn-qmmm-re.inp OK ( 3.25 sec) acn-conn-1.inp OK ( 9.28 sec) wat_nacl.inp OK ( 7.18 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QMMM/QS/regtest-4 (226 of 303) done in 47.05 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-cdft-4-1 HeH-noconstraint.inp OK ( 5.18 sec) HeH-cdft-secant.inp OK ( 7.16 sec) HeH-cdft-broyden-bt1.inp OK ( 10.75 sec) HeH-cdft-broyden-bt2.inp OK ( 11.05 sec) HeH-cdft-broyden-bt1explicit.inp OK ( 8.34 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-cdft-4-1 (227 of 303) done in 42.47 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QMMM/DFTB/regtest wdim_scc.inp OK ( 1.30 sec) wdim_nonscc.inp OK ( 1.17 sec) wdimmc_scc.inp OK ( 1.26 sec) wdimmc_nonscc.inp OK ( 1.27 sec) epc_1.inp OK ( 1.30 sec) epc_2.inp OK ( 1.24 sec) epc_3.inp OK ( 1.16 sec) epc_4.inp OK ( 1.37 sec) fdeb_1.inp OK ( 3.85 sec) fdeb_2.inp OK ( 4.02 sec) fdeb_3.inp OK ( 3.37 sec) fdeb_4.inp OK ( 4.63 sec) fdeb_5.inp OK ( 3.27 sec) fdeb_6.inp OK ( 4.85 sec) fdeb_7.inp OK ( 6.09 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QMMM/DFTB/regtest (228 of 303) done in 40.16 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp OK ( 29.96 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-sccs-2 (229 of 303) done in 29.96 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-mp2-1 H2O-01.inp OK ( 17.88 sec) Li.inp OK ( 24.35 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-mp2-1 (230 of 303) done in 42.24 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/Fist/regtest-10 ar3_angvel_zero_000.inp OK ( 1.19 sec) ar3_angvel_zero_001.inp OK ( 1.20 sec) ar3_angvel_zero_002.inp OK ( 1.26 sec) water_2_angvel_zero_000.inp OK ( 1.29 sec) water_2_angvel_zero_001.inp OK ( 1.30 sec) water_2_angvel_zero_002.inp OK ( 1.16 sec) nh3-meta-0.inp OK ( 2.48 sec) nh3-meta-1.inp OK ( 2.40 sec) nh3-meta-2.inp OK ( 2.67 sec) nh3-meta-3.inp OK ( 2.56 sec) nh3-meta-4.inp OK ( 3.90 sec) c60_pl_pl_angl1_restr.inp OK ( 3.62 sec) c60_pl_pl_angl2_restr.inp OK ( 3.98 sec) c60_meta_lagr.inp OK ( 1.53 sec) 2gly_mtd_rp_dp_rmsd.inp OK ( 2.61 sec) 2gly_mtd_rprmsd.inp OK ( 2.40 sec) 2gly_mtd_dprmsd.inp OK ( 2.57 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/Fist/regtest-10 (231 of 303) done in 38.13 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-nlmo pipek_C6H6.inp OK ( 32.50 sec) Si-nlmos.inp OK ( 33.01 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-nlmo (232 of 303) done in 65.51 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-md-lgvregion langevin_regions-1.inp OK ( 4.87 sec) langevin_regions-2.inp OK ( 4.99 sec) langevin_regions-3.inp OK ( 4.70 sec) langevin_regions-4.inp OK ( 5.00 sec) langevin_regions-5.inp OK ( 6.15 sec) langevin_regions-6.inp OK ( 6.58 sec) langevin_regions-7.inp OK ( 6.43 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-md-lgvregion (233 of 303) done in 38.71 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-almo-eda almo-eda-x.inp OK ( 34.03 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-almo-eda (234 of 303) done in 34.03 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-cdft-1 water-noconstraint.inp OK ( 6.39 sec) water-cdft-1.inp OK ( 2.07 sec) water-cdft-2.inp OK ( 2.05 sec) water-cdft-3.inp OK ( 2.04 sec) water-cdft-4.inp OK ( 2.06 sec) water-cdft-5.inp OK ( 1.79 sec) water-cdft-6.inp OK ( 1.83 sec) water-cdft-9.inp OK ( 13.70 sec) water-cdft-7.inp OK ( 1.93 sec) water-cdft-8.inp OK ( 1.95 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-cdft-1 (235 of 303) done in 35.81 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-hirshfeld htest_1.inp OK ( 1.93 sec) htest_2.inp OK ( 1.89 sec) htest_3.inp OK ( 2.30 sec) htest_4.inp OK ( 2.02 sec) htest_5.inp OK ( 2.04 sec) htest_6.inp OK ( 2.45 sec) htest_7.inp OK ( 2.43 sec) htest_8.inp OK ( 2.35 sec) htest_9.inp OK ( 3.07 sec) hlsd_1.inp OK ( 2.78 sec) hlsd_2.inp OK ( 3.62 sec) hlsd_3.inp OK ( 2.54 sec) hlsd_4.inp OK ( 2.69 sec) hlsd_5.inp OK ( 3.23 sec) hlsd_6.inp OK ( 3.24 sec) hlsd_7.inp OK ( 3.40 sec) hlsd_8.inp OK ( 4.33 sec) hlsd_9.inp OK ( 3.86 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-hirshfeld (236 of 303) done in 50.16 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-ot-refine h2o_ot_refine_1.inp OK ( 3.02 sec) h2o_ot_refine_2.inp OK ( 3.04 sec) h2o_ot_refine_diis_1.inp OK ( 3.33 sec) h2o_ot_refine_diis_2.inp OK ( 3.19 sec) o2_ot_refine_1.inp OK ( 4.15 sec) o2_ot_refine_2.inp OK ( 4.34 sec) o2_ot_refine_diis_1.inp OK ( 4.65 sec) o2_ot_refine_diis_2.inp OK ( 4.83 sec) ethylene_l1_loc.inp OK ( 4.30 sec) o2_ot_refine_roks.inp OK ( 4.07 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-ot-refine (237 of 303) done in 38.91 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-all-electron H2O-xrd.inp OK ( 6.51 sec) H2O-rhotot-cube.inp OK ( 7.25 sec) NO2-rhotot-cube.inp OK ( 13.08 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-all-electron (238 of 303) done in 26.84 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-gapw-2 Li-ROKS.inp OK ( 4.37 sec) NO2-ROKS.inp OK ( 8.94 sec) C-levelshift.inp OK ( 5.49 sec) H2-pbe-restart-run.inp OK ( 11.83 sec) H2-pbe-restart-rerun.inp OK ( 3.77 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-gapw-2 (239 of 303) done in 34.39 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-kp-3 cc1.inp OK ( 125.22 sec) bn1.inp OK ( 3.63 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-kp-3 (240 of 303) done in 128.85 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-gpw-2-1 H2-vib.inp OK ( 13.29 sec) H2-vib_tc.inp OK ( 13.53 sec) H2O-2.inp OK ( 3.17 sec) H2O-3.inp OK ( 3.54 sec) H2O-4.inp OK ( 3.40 sec) ZrO.inp OK ( 3.62 sec) Ar-12.inp OK ( 3.01 sec) Ar-13.inp OK ( 2.72 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-gpw-2-1 (241 of 303) done in 46.28 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/Fist/regtest-1-1 Si_1000.inp OK ( 3.80 sec) pot_input.inp OK ( 1.28 sec) pot_bond.inp OK ( 1.12 sec) pot_bend.inp OK ( 1.18 sec) pot_ub.inp OK ( 1.13 sec) pot_tor.inp OK ( 1.06 sec) pot_onfo.inp OK ( 1.05 sec) pot_onfo_elec.inp OK ( 1.04 sec) gmax.inp OK ( 1.21 sec) argon_wildcard.inp OK ( 1.22 sec) argon_muc.inp OK ( 2.69 sec) argon_muc-r.inp OK ( 2.81 sec) argon.inp OK ( 2.35 sec) argon_npt.inp OK ( 2.48 sec) water_1.inp OK ( 3.08 sec) water_1_res_1.inp OK ( 1.17 sec) water_1_res_2.inp OK ( 1.19 sec) water_1_res_3.inp OK ( 1.22 sec) water_2.inp OK ( 2.89 sec) water_2_rescaleF.inp OK ( 2.88 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/Fist/regtest-1-1 (242 of 303) done in 36.83 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/ATOM/regtest-2 H.inp OK ( 2.47 sec) He_1.inp OK ( 0.91 sec) He_2.inp OK ( 0.96 sec) He_3.inp OK ( 0.91 sec) He_5.inp OK ( 0.92 sec) F_1.inp OK ( 1.20 sec) F_2.inp OK ( 1.14 sec) F_3.inp OK ( 1.04 sec) F_4.inp OK ( 0.99 sec) F_5.inp OK ( 0.99 sec) U.inp OK ( 25.23 sec) Ru.inp OK ( 13.41 sec) Ru_basis.inp OK ( 1.26 sec) Ru_conf.inp OK ( 25.35 sec) atom_1.inp OK ( 1.20 sec) atom_2.inp OK ( 1.12 sec) atom_3.inp OK ( 1.14 sec) atom_4.inp OK ( 1.46 sec) atom_5.inp OK ( 1.11 sec) atom_c1.inp OK ( 1.07 sec) atom_c2.inp OK ( 1.00 sec) atom_c3.inp OK ( 1.06 sec) atom_c4.inp OK ( 0.99 sec) atom_c5.inp OK ( 0.98 sec) slater_0.inp OK ( 0.89 sec) slater_1.inp OK ( 0.95 sec) slater_2.inp OK ( 2.39 sec) slater_3.inp OK ( 1.21 sec) slater_4.inp OK ( 0.98 sec) slater_5.inp OK ( 0.94 sec) slater_6.inp OK ( 1.66 sec) slater_7.inp OK ( 6.17 sec) slater_8.inp OK ( 0.95 sec) slater_9.inp OK ( 1.75 sec) slater_10.inp OK ( 0.97 sec) Hg.inp OK ( 18.20 sec) C.inp OK ( 2.40 sec) C_ADMM.inp OK ( 1.30 sec) C_tpss.inp OK ( 2.72 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/ATOM/regtest-2 (243 of 303) done in 131.38 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp OK ( 12.51 sec) H2O_DSD-BLYP.inp OK ( 12.32 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-double-hybrid-2 (244 of 303) done in 24.83 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp OK ( 3.06 sec) H2O-dft-ls-NEWTONSCHULZ.inp OK ( 2.85 sec) H2O-dft-ls-PROOT3.inp OK ( 2.99 sec) H2O-dft-ls-PROOT4.inp OK ( 3.27 sec) H2O-dft-ls-PROOT5.inp OK ( 3.04 sec) H2O-dft-ls-NEWTONSCHULZ3.inp OK ( 2.97 sec) H2O-dft-ls-NEWTONSCHULZ4.inp OK ( 2.94 sec) H2O-dft-ls-NEWTONSCHULZ5.inp OK ( 2.97 sec) H2O-dft-ls-NEWTONSCHULZ6.inp OK ( 3.01 sec) H2O-dft-ls-NEWTONSCHULZ7.inp OK ( 2.67 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp OK ( 2.97 sec) H2O-dft-ls-SUBMATRIX-NS.inp OK ( 2.86 sec) H2O-dft-ls-SUBMATRIX-NS3.inp OK ( 2.78 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp OK ( 2.84 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp OK ( 2.89 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp OK ( 2.70 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-dm-ls-scf-4 (245 of 303) done in 46.80 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp OK ( 14.92 sec) si8_lsd_broy_wc_list.inp OK ( 14.37 sec) si8_lsd_broy_wc_list_rst.inp OK ( 15.70 sec) si8_lsd_broy_fm0.2.inp OK ( 14.76 sec) c8_kerker.inp OK ( 4.92 sec) c8_pmix.inp OK ( 4.41 sec) c8_pmix_gapw.inp OK ( 6.03 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-gpw-6-3 (246 of 303) done in 75.10 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-sym-4 c_32_austerite.inp OK ( 1.39 sec) c_32_B6Cu.inp OK ( 1.07 sec) c_32_BaHg11.inp OK ( 1.29 sec) c_32_bcc.inp OK ( 1.04 sec) c_32_bcristobalite.inp OK ( 1.19 sec) c_32_Ca33Ge.inp OK ( 1.33 sec) c_32_Ca7Ge.inp OK ( 1.21 sec) c_32_causterite.inp OK ( 1.16 sec) c_32_cferrite.inp OK ( 1.77 sec) c_32_Cr23C6.inp OK ( 1.67 sec) c_32_Cr3Si.inp OK ( 1.09 sec) c_32_CsCl.inp OK ( 1.09 sec) c_32_Cu2Mg.inp OK ( 1.15 sec) c_32_Cu3Au.inp OK ( 1.11 sec) c_32_diamond.inp OK ( 1.08 sec) c_32_F3W3C.inp OK ( 1.42 sec) c_32_fcc.inp OK ( 1.08 sec) c_32_ferrite.inp OK ( 1.13 sec) c_32_fluorite.inp OK ( 1.17 sec) c_32_Ga4Ni3.inp OK ( 1.38 sec) c_32_hausterite.inp OK ( 1.14 sec) c_32_Heusler.inp OK ( 1.31 sec) c_32_hferrite16.inp OK ( 1.14 sec) c_32_hferrite54.inp OK ( 1.33 sec) c_32_La2O3.inp OK ( 1.07 sec) c_32_NaCl.inp OK ( 1.20 sec) c_32_NbO.inp OK ( 1.04 sec) c_32_NiTi2.inp OK ( 1.41 sec) c_32_Pt3O4.inp OK ( 1.14 sec) c_32_Sb2Tl7.inp OK ( 1.11 sec) c_32_Si34.inp OK ( 1.46 sec) c_32_Si46.inp OK ( 1.31 sec) c_32_spinel.inp OK ( 1.27 sec) c_32_UB12.inp OK ( 1.15 sec) c_3_Te.inp OK ( 0.96 sec) c_4_PbZrO3.inp OK ( 1.01 sec) c_5_AgAuTe4.inp OK ( 1.15 sec) c_5_AlCl3.inp OK ( 1.00 sec) c_5_AsCu3S4.inp OK ( 1.06 sec) c_5_aSe.inp OK ( 1.15 sec) c_5_AsGa.inp OK ( 1.00 sec) c_5_AsK3S4.inp OK ( 1.15 sec) c_5_Au5Mn2.inp OK ( 1.03 sec) c_5_AuTe2.inp OK ( 1.02 sec) c_5_B2Pd5.inp OK ( 1.04 sec) c_5_bSe.inp OK ( 1.05 sec) c_5_CdTe.inp OK ( 0.95 sec) c_5_CeNiC2.inp OK ( 1.04 sec) c_5_CuO.inp OK ( 1.02 sec) c_5_FeCaSi2O6.inp OK ( 1.06 sec) c_5_GeS2.inp OK ( 1.07 sec) c_5_HgBr2.inp OK ( 0.95 sec) c_5_KClO3.inp OK ( 0.97 sec) c_5_NiTi.inp OK ( 0.93 sec) c_5_O2.inp OK ( 0.85 sec) c_5_P84.inp OK ( 2.05 sec) c_5_PdSn2.inp OK ( 1.20 sec) c_5_Pu.inp OK ( 1.01 sec) c_5_ZrO2.inp OK ( 1.01 sec) c_7_AgZn.inp OK ( 0.94 sec) c_7_BiI3.inp OK ( 0.93 sec) c_7_cubane.inp OK ( 1.03 sec) c_7_FeTiO3.inp OK ( 0.98 sec) c_7_PdAl.inp OK ( 1.16 sec) c_8_AlF3.inp OK ( 0.97 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-sym-4 (247 of 303) done in 74.61 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-hfx-2 H2O-c.inp OK ( 3.17 sec) H2O-sl.inp OK ( 4.16 sec) H2O-lsd-c.inp OK ( 3.28 sec) H2O-lsd-sl.inp OK ( 4.66 sec) H2O-lsd-c_ic.inp OK ( 3.43 sec) H2O-lsd-sl_ic.inp OK ( 4.50 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-hfx-2 (248 of 303) done in 23.20 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-dft-filtermat Si_bulk8.inp OK ( 29.45 sec) Si_bulk8-2.inp OK ( 30.36 sec) Si_bulk8-3.inp OK ( 31.31 sec) Si_bulk8-4.inp OK ( 31.27 sec) Si_bulk8-5.inp OK ( 29.52 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-dft-filtermat (249 of 303) done in 151.90 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp OK ( 13.92 sec) h2o-nmr-nics-1.inp OK ( 7.37 sec) no-gapw-nics.inp OK ( 5.03 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-nmr-3 (250 of 303) done in 26.33 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/Fist/regtest-14 argon-nve.inp OK ( 2.37 sec) argon-nose.inp OK ( 2.52 sec) argon-csvr.inp OK ( 2.46 sec) argon-gle.inp OK ( 2.58 sec) argon-gle_r.inp OK ( 2.71 sec) water_mm3.inp OK ( 1.02 sec) lamol.inp OK ( 5.29 sec) imp_test_11.inp OK ( 0.88 sec) imp_test_12.inp OK ( 0.95 sec) imp_test_21.inp OK ( 0.95 sec) imp_test_22.inp OK ( 0.95 sec) opbend_test.inp OK ( 0.94 sec) 11_exvdw_12_exei.inp OK ( 0.97 sec) 11_exvdw_11_exei.inp OK ( 0.96 sec) 12_exvdw_12_exei.inp OK ( 0.95 sec) 12_exvdw_12_exei_list_1.inp OK ( 1.00 sec) 12_exvdw_12_exei_list_1_check.inp OK ( 0.95 sec) 12_exvdw_12_exei_list_2.inp OK ( 0.97 sec) 12_exvdw_12_exei_list_2_c.inp OK ( 0.94 sec) 12_exvdw_12_exei_list_empty.inp OK ( 1.00 sec) H2O-1-fues.inp OK ( 0.89 sec) ignore.inp OK ( 1.11 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/Fist/regtest-14 (251 of 303) done in 33.34 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-rtp-1 H2plus-rtp.inp OK ( 5.22 sec) H2plus-rtp-1.inp OK ( 2.64 sec) H2-rtp.inp OK ( 4.07 sec) H2-emd.inp OK ( 4.72 sec) H2plus-emd-1.inp OK ( 3.48 sec) H2plus-emd.inp OK ( 5.45 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-rtp-1 (252 of 303) done in 25.59 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-as h2o.inp OK ( 5.71 sec) be.inp OK ( 19.31 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-as (253 of 303) done in 25.02 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/FARMING/regtest-1 farming-1.inp OK ( 3.06 sec) farming-2.inp OK ( 3.24 sec) farming-3.inp OK ( 2.09 sec) farming-4.inp OK ( 3.09 sec) farming-5.inp OK ( 3.40 sec) farming-6.inp OK ( 1.90 sec) farming-7.inp OK ( 2.95 sec) farming-8.inp OK ( 3.03 sec) farming-9.inp OK ( 1.14 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/FARMING/regtest-1 (254 of 303) done in 23.90 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp OK ( 7.98 sec) H2O-hybrid-bhandhlyp.inp OK ( 7.70 sec) H2O-hybrid-pbe0.inp OK ( 7.50 sec) H2O-hybrid-b3lyp.inp OK ( 7.49 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-hybrid-1 (255 of 303) done in 30.67 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp OK ( 3.44 sec) 2gly_DIIS-NEB.inp OK ( 3.04 sec) 2gly_DIIS-SD-NEB.inp OK ( 2.61 sec) 2gly_DIIS-SD-2.inp OK ( 3.40 sec) 2gly_DIIS-DNEB.inp OK ( 2.99 sec) 2gly_DIIS-SM.inp OK ( 3.13 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/NEB/regtest-2 (256 of 303) done in 18.61 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-cdft-2 HeH-noconstraint.inp OK ( 4.84 sec) He+-noconstraint.inp OK ( 1.76 sec) H-noconstraint.inp OK ( 1.85 sec) HeH-cdft-1.inp OK ( 1.74 sec) HeH-cdft-2.inp OK ( 1.82 sec) HeH-cdft-3.inp OK ( 1.71 sec) HeH-cdft-4.inp OK ( 1.85 sec) HeH-cdft-9.inp OK ( 1.88 sec) HeH-cdft-5.inp OK ( 3.11 sec) HeH-cdft-6.inp OK ( 3.03 sec) HeH-cdft-7.inp OK ( 2.91 sec) HeH-cdft-8.inp OK ( 1.62 sec) HeH-cdft-10.inp OK ( 1.78 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-cdft-2 (257 of 303) done in 29.89 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp OK ( 3.24 sec) ch4-gapw-issc-2.inp OK ( 3.26 sec) no-gapw-issc-1.inp OK ( 3.64 sec) nh3-issc-op-1.inp OK ( 2.05 sec) ch4-gapw-issc-pso-1.inp OK ( 2.97 sec) he-polar-1.inp OK ( 1.70 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-spin-spin-1 (258 of 303) done in 16.86 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-nmr-2 He_nmr_full.inp OK ( 15.81 sec) he2_bug_disp.inp OK ( 3.82 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-nmr-2 (259 of 303) done in 19.64 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-cdft-3-1 HeH-noconstraint.inp OK ( 5.16 sec) HeH-cdft-state-1.inp OK ( 6.55 sec) HeH-cdft-state-2-reversed.inp OK ( 6.50 sec) HeH-mixed-cdft-reversed-1.inp OK ( 2.53 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-cdft-3-1 (260 of 303) done in 20.74 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/FE/regtest-1 Solv_alch_chng.inp OK ( 16.93 sec) Solv_alch_chng_dist.inp OK ( 17.79 sec) Solv_alch_chng_simpl.inp OK ( 17.26 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/FE/regtest-1 (261 of 303) done in 51.98 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp OK ( 1.13 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp OK ( 1.05 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp OK ( 1.12 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp OK ( 1.19 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp OK ( 1.09 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp OK ( 1.23 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp OK ( 1.18 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp OK ( 1.23 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 ( 1.17 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp OK ( 1.10 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp OK ( 1.22 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp OK ( 1.24 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp OK ( 1.10 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp OK ( 1.10 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp OK ( 1.12 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp OK ( 1.15 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp OK ( 1.09 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 ( 1.05 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp OK ( 1.09 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp OK ( 1.09 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp OK ( 1.07 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp OK ( 1.14 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp OK ( 1.18 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp OK ( 1.03 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp OK ( 1.18 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp OK ( 1.15 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp OK ( 1.04 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp OK ( 1.09 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp OK ( 1.12 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp OK ( 1.13 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp OK ( 1.15 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp OK ( 1.10 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp OK ( 1.06 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp OK ( 1.13 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp OK ( 1.07 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp OK ( 1.02 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp OK ( 1.05 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp OK ( 1.05 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp OK ( 1.07 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp OK ( 1.09 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp OK ( 1.12 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp OK ( 1.09 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp OK ( 1.12 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp OK ( 1.20 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp OK ( 1.14 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp OK ( 1.14 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp OK ( 1.07 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp OK ( 1.27 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp OK ( 1.13 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp OK ( 1.14 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp OK ( 1.10 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp OK ( 1.12 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 ( 1.11 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp OK ( 1.10 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp OK ( 1.15 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp OK ( 1.14 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp OK ( 1.18 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp OK ( 1.20 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp OK ( 1.11 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp OK ( 1.09 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp OK ( 1.12 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/Fist/regtest-excl-R (262 of 303) done in 71.71 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-optbas H2O-ref.inp OK ( 4.32 sec) opt-1.inp OK ( 21.87 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-optbas (263 of 303) done in 26.19 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp OK ( 2.12 sec) h2o_ot_poly_on_the_fly_l1.inp OK ( 2.21 sec) o2_ot_lwdn_on_the_fly_l1.inp OK ( 3.14 sec) o2_ot_poly_on_the_fly_l1.inp OK ( 2.96 sec) h2o_ot_refine_3.inp OK ( 1.70 sec) h2o_ot_refine_4.inp OK ( 1.56 sec) o2_ot_refine_3.inp OK ( 2.23 sec) o2_ot_refine_4.inp OK ( 1.98 sec) h2o_ot_precond_1.inp OK ( 1.40 sec) h2o_ot_precond_2.inp OK ( 1.36 sec) h2o_ot_precond_3.inp OK ( 1.46 sec) h2o_ot_precond_4.inp OK ( 1.29 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-ot-refine-3 (264 of 303) done in 23.41 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp OK ( 1.54 sec) h2o_ot_chol_diis_1.inp OK ( 1.81 sec) h2o_ot_lwdn_1.inp OK ( 1.63 sec) h2o_ot_lwdn_diis_1.inp OK ( 1.87 sec) o2_ot_chol_1.inp OK ( 1.97 sec) o2_ot_chol_diis_1.inp OK ( 2.08 sec) o2_ot_lwdn_1.inp OK ( 2.04 sec) o2_ot_lwdn_diis_1.inp OK ( 2.18 sec) h2o_ot_precond_2.inp OK ( 1.26 sec) h2o_ot_precond_3.inp OK ( 1.25 sec) h2o_ot_precond_5.inp OK ( 1.26 sec) h2o_ot_precond_6.inp OK ( 1.22 sec) h2o_ot_precond_7.inp OK ( 1.43 sec) h2o_ot_precond_8.inp OK ( 1.29 sec) h2o_ot_precond_10.inp OK ( 1.22 sec) h2o_ot_precond_11.inp OK ( 1.29 sec) no_ot_precond_2.inp OK ( 1.40 sec) no_ot_precond_3.inp OK ( 1.44 sec) no_ot_precond_5.inp OK ( 1.60 sec) no_ot_precond_6.inp OK ( 1.44 sec) no_ot_precond_7.inp OK ( 1.55 sec) no_ot_precond_8.inp OK ( 1.60 sec) no_ot_precond_10.inp OK ( 1.46 sec) no_ot_precond_11.inp OK ( 1.56 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-ot-refine-2 (265 of 303) done in 37.39 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/TAMC/regtest dimer.inp OK ( 14.81 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/TAMC/regtest (266 of 303) done in 14.81 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/NEB/regtest-1 2gly_B-NEB.inp OK ( 3.31 sec) 2gly_CI-NEB.inp OK ( 3.13 sec) 2gly_EB-NEB.inp OK ( 2.82 sec) 2gly_IT-NEB.inp OK ( 2.75 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/NEB/regtest-1 (267 of 303) done in 12.02 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp OK ( 1.71 sec) H2O-32_NVT_CSVR_glob.inp OK ( 1.50 sec) H2O-32_NVT_CSVR_globR.inp OK ( 1.48 sec) H2O-32_NVT_CSVR_massF.inp OK ( 1.73 sec) H2O-32_NVT_CSVR_mass.inp OK ( 1.52 sec) H2O-32_NVT_CSVR_massR.inp OK ( 1.45 sec) H2O-32_NVT_CSVR_molF.inp OK ( 1.68 sec) H2O-32_NVT_CSVR_mol.inp OK ( 1.40 sec) H2O-32_NVT_CSVR_molR.inp OK ( 1.52 sec) H2O-32_NPT_CVSR.inp OK ( 1.44 sec) H2O-32_NPT_CVSR_R.inp OK ( 1.54 sec) H2O-32_NPT_CVSR_NOSE.inp OK ( 1.56 sec) H2O-32_NPT_CVSR_NOSE_R.inp OK ( 1.53 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/Fist/regtest-9 (268 of 303) done in 20.06 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QMMM/QS/regtest-shell-pol input_rigid.inp OK ( 46.76 sec) input_shell.inp OK ( 44.59 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QMMM/QS/regtest-shell-pol (269 of 303) done in 91.35 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-mom-1 h2o_pbe_gs.inp OK ( 2.99 sec) h2o_pbe_mom_s1.inp OK ( 2.97 sec) h2o_pbe_mom_s2.inp OK ( 2.99 sec) h2o_pbe_mom_s3.inp OK ( 2.94 sec) h2o_pbe_t1.inp OK ( 3.28 sec) h2o_pbe_mom_t2.inp OK ( 3.01 sec) h2o_pbe_mom_t3.inp OK ( 2.84 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-mom-1 (270 of 303) done in 21.03 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp OK ( 1.07 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp OK ( 1.07 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp OK ( 1.03 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp OK ( 1.11 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp OK ( 1.11 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp OK ( 1.17 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp OK ( 1.17 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp OK ( 1.10 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp OK ( 1.13 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp OK ( 1.10 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp OK ( 1.13 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp OK ( 1.08 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp OK ( 1.10 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp OK ( 1.13 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp OK ( 1.14 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp OK ( 1.14 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp OK ( 1.11 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp OK ( 1.06 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp OK ( 1.07 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp OK ( 1.10 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp OK ( 1.11 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp OK ( 1.09 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp OK ( 1.16 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp OK ( 1.21 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp OK ( 1.11 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp OK ( 1.11 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp OK ( 1.09 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp OK ( 1.10 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp OK ( 1.12 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp OK ( 1.08 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp OK ( 1.12 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp OK ( 1.12 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp OK ( 1.08 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp OK ( 1.19 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp OK ( 1.11 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp OK ( 1.11 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp OK ( 1.11 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp OK ( 1.10 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp OK ( 1.20 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp OK ( 1.04 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp OK ( 1.07 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp OK ( 1.10 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp OK ( 1.09 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp OK ( 1.08 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp OK ( 1.18 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp OK ( 1.06 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp OK ( 1.10 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp OK ( 1.10 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp OK ( 1.17 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp OK ( 1.11 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp OK ( 1.11 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp OK ( 1.05 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp OK ( 1.04 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp OK ( 1.08 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp OK ( 1.12 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp OK ( 1.08 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp OK ( 1.07 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp OK ( 1.15 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp OK ( 1.12 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp OK ( 1.03 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp OK ( 1.10 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp OK ( 1.23 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp OK ( 1.09 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp OK ( 1.06 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/Fist/regtest-excl-G (271 of 303) done in 70.90 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS C.inp OK ( 12.88 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS (272 of 303) done in 12.88 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/Fist/regtest-13 pc-222.inp OK ( 12.69 sec) check_ex_14.inp OK ( 1.05 sec) test_ex_14.inp OK ( 1.06 sec) si_muc_cell_opt.inp OK ( 1.02 sec) H2O2_auto_excl.inp OK ( 0.87 sec) H2O2_topo_excl.inp OK ( 0.91 sec) SF6_auto_excl.inp OK ( 0.91 sec) SF6_topo_excl.inp OK ( 0.92 sec) Pt_1H2O_eam_tersoff.inp OK ( 0.91 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/Fist/regtest-13 (273 of 303) done in 20.34 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp OK ( 1.51 sec) LJ10_minhop_2.inp OK ( 1.32 sec) LJ10_mincrawl_1.inp OK ( 4.14 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/SWARM/regtest-glbopt-1 (274 of 303) done in 6.97 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-sym-3 c_27_CdPt3.inp OK ( 0.96 sec) c_27_CdSb.inp OK ( 1.01 sec) c_27_Cementite.inp OK ( 1.02 sec) c_27_CNCl.inp OK ( 1.00 sec) c_27_Co2Si.inp OK ( 1.06 sec) c_27_CrB.inp OK ( 1.06 sec) c_27_Cu3Sb.inp OK ( 1.01 sec) c_27_CuSbS2.inp OK ( 1.03 sec) c_27_CuTe.inp OK ( 0.94 sec) c_27_Fe2C.inp OK ( 1.00 sec) c_27_FeB.inp OK ( 0.97 sec) c_27_FeS2.inp OK ( 0.96 sec) c_27_Ga3Pt5.inp OK ( 0.95 sec) c_27_GeS.inp OK ( 1.00 sec) c_27_gPu.inp OK ( 0.94 sec) c_27_HgCl2.inp OK ( 1.00 sec) c_27_I2.inp OK ( 0.94 sec) c_27_KCNS.inp OK ( 1.07 sec) c_27_MgB2C2.inp OK ( 1.21 sec) c_27_MgB4.inp OK ( 1.01 sec) c_27_MnP.inp OK ( 0.91 sec) c_27_MoPt2.inp OK ( 0.96 sec) c_27_PbCl2.inp OK ( 0.94 sec) c_27_PtSn4.inp OK ( 0.97 sec) c_27_ReSi2.inp OK ( 0.97 sec) c_27_Sb2O3.inp OK ( 1.04 sec) c_27_Sb2S3.inp OK ( 0.97 sec) c_27_sGa.inp OK ( 0.92 sec) c_27_SnS.inp OK ( 1.02 sec) c_27_SSi2.inp OK ( 0.97 sec) c_27_TiO2.inp OK ( 1.09 sec) c_27_TiS2.inp OK ( 1.05 sec) c_27_TlF.inp OK ( 0.95 sec) c_28_aHg.inp OK ( 0.88 sec) c_28_arsenic.inp OK ( 0.93 sec) c_28_bPo.inp OK ( 0.93 sec) c_28_CO.inp OK ( 0.95 sec) c_28_corundum.inp OK ( 1.11 sec) c_28_CoU.inp OK ( 0.96 sec) c_28_CuPt.inp OK ( 0.95 sec) c_28_Ga4Ni.inp OK ( 1.00 sec) c_28_NH3.inp OK ( 1.04 sec) c_28_NiSSb.inp OK ( 1.00 sec) c_29_Al12W.inp OK ( 1.14 sec) c_29_aN2.inp OK ( 1.02 sec) c_29_BC8.inp OK ( 0.93 sec) c_29_bixbyite.inp OK ( 1.20 sec) c_29_SC16.inp OK ( 0.96 sec) c_29_skutterudite.inp OK ( 1.10 sec) c_2_aPu.inp OK ( 1.02 sec) c_2_Cf.inp OK ( 0.99 sec) c_2_P2I4.inp OK ( 0.93 sec) c_31_aMn.inp OK ( 1.18 sec) c_31_AsCu3S4.inp OK ( 0.99 sec) c_31_C3Pu2.inp OK ( 1.00 sec) c_31_cl16.inp OK ( 1.04 sec) c_31_Cu5Zn8.inp OK ( 1.05 sec) c_31_Fe4C.inp OK ( 1.02 sec) c_31_MgAgAs.inp OK ( 1.01 sec) c_31_MgSnCu4.inp OK ( 0.99 sec) c_31_SiF4.inp OK ( 1.05 sec) c_31_sulvanite.inp OK ( 1.03 sec) c_31_zincblende.inp OK ( 0.96 sec) c_32_Ag2O.inp OK ( 1.00 sec) c_32_aPo.inp OK ( 0.95 sec) c_32_aReO3.inp OK ( 1.05 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-sym-3 (275 of 303) done in 66.27 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-spgr copper.inp OK ( 5.21 sec) quartz.inp OK ( 7.38 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-spgr (276 of 303) done in 12.58 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-elpa-qr si128-elpa.inp OK ( 13.91 sec) si128-elpa-qr.inp OK ( 14.47 sec) si128-elpa-qr-unsafe.inp OK ( 15.04 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-elpa-qr (277 of 303) done in 43.42 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-sto H2O_t1.inp OK ( 12.25 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-sto (278 of 303) done in 12.25 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp OK ( 1.36 sec) H2O-32_NVT_CSVR_gen2.inp OK ( 1.29 sec) H2O-32_NVT_CSVR_gen3.inp OK ( 1.35 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp OK ( 1.38 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp OK ( 1.35 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp OK ( 1.38 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp OK ( 1.46 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp OK ( 1.42 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp OK ( 1.58 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp OK ( 1.53 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp OK ( 1.46 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp OK ( 1.39 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp OK ( 1.33 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/Fist/regtest-11 (279 of 303) done in 18.27 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/optimize_input/regtest-1 argon-ref.inp OK ( 1.06 sec) driver.inp OK ( 1.60 sec) driver-restart.inp OK ( 2.32 sec) driver-stride.inp OK ( 1.36 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/optimize_input/regtest-1 (280 of 303) done in 6.34 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/NEB/regtest-3 2gly_IT-NEB.inp OK ( 2.70 sec) 2gly_IT-NEB-res.inp OK ( 2.61 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/NEB/regtest-3 (281 of 303) done in 5.31 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/DFTB/regtest-debug ch2o_t01.inp OK ( 1.54 sec) ch2o_t02.inp OK ( 1.60 sec) ch2o_t03.inp OK ( 2.11 sec) ch2o_t04.inp OK ( 1.95 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/DFTB/regtest-debug (282 of 303) done in 7.20 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-pao-3 He_ref.inp OK ( 2.66 sec) He_pao_initguess_exp.inp OK ( 1.92 sec) He_pao_initguess_fock.inp OK ( 1.84 sec) He_pao_initguess_rotinv.inp OK ( 1.93 sec) He_pao_initguess_gth.inp OK ( 2.02 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-pao-3 (283 of 303) done in 10.37 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-lsroks O2.inp OK ( 6.29 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-lsroks (284 of 303) done in 6.29 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-sym-1 c_10_aB.inp OK ( 0.95 sec) c_10_Al3Ni2.inp OK ( 1.00 sec) c_10_aSm.inp OK ( 0.97 sec) c_10_BaPtSb.inp OK ( 0.93 sec) c_10_bB.inp OK ( 1.96 sec) c_10_Bi2Te3.inp OK ( 0.95 sec) c_10_bO2.inp OK ( 0.91 sec) c_10_CaC6.inp OK ( 0.97 sec) c_10_caswellsiverite.inp OK ( 0.96 sec) c_10_Fe7W6.inp OK ( 0.98 sec) c_10_H3Ho.inp OK ( 1.09 sec) c_10_hgraphite.inp OK ( 0.98 sec) c_10_LiNbO3.inp OK ( 0.98 sec) c_10_Mo2B5.inp OK ( 0.97 sec) c_10_omega.inp OK ( 1.02 sec) c_10_WC.inp OK ( 1.01 sec) c_12_Al2CdS4.inp OK ( 1.08 sec) c_12_BPO4.inp OK ( 1.05 sec) c_13_MoNi4.inp OK ( 0.96 sec) c_13_PdS.inp OK ( 1.15 sec) c_13_Te4Ti5.inp OK ( 0.99 sec) c_14_cristaobalite.inp OK ( 1.03 sec) c_14_keatite.inp OK ( 1.24 sec) c_14_ST12.inp OK ( 1.03 sec) c_15_BaS3.inp OK ( 0.94 sec) c_15_chalcopyrite.inp OK ( 1.08 sec) c_15_PZT.inp OK ( 0.97 sec) c_15_stannite.inp OK ( 0.94 sec) c_17_Al2Cu.inp OK ( 1.01 sec) c_17_Al3Ti.inp OK ( 1.03 sec) c_17_Al3Zr.inp OK ( 1.00 sec) c_17_Al4Ba.inp OK ( 1.00 sec) c_17_anatase.inp OK ( 1.03 sec) c_17_aPa.inp OK ( 0.90 sec) c_17_AsCuSiZr.inp OK ( 1.03 sec) c_17_AuCu.inp OK ( 0.96 sec) c_17_B50.inp OK ( 1.43 sec) c_17_bBeO.inp OK ( 1.04 sec) c_17_BCT5Si.inp OK ( 0.93 sec) c_17_bNp.inp OK ( 0.96 sec) c_17_bSn.inp OK ( 0.95 sec) c_17_bU.inp OK ( 1.05 sec) c_17_Cu2Sb.inp OK ( 0.95 sec) c_17_CuTi3.inp OK ( 0.92 sec) c_17_Ga2Hf.inp OK ( 1.02 sec) c_17_gCuTi.inp OK ( 0.92 sec) c_17_HoCoGa5.inp OK ( 0.93 sec) c_17_In2S3.inp OK ( 1.01 sec) c_17_In.inp OK ( 0.86 sec) c_17_Ir3Si.inp OK ( 0.99 sec) c_17_Mn12Th.inp OK ( 1.03 sec) c_17_Mn3O4.inp OK ( 1.08 sec) c_17_MoB.inp OK ( 1.02 sec) c_17_MoSi2.inp OK ( 0.99 sec) c_17_N2.inp OK ( 0.96 sec) c_17_NbNi8.inp OK ( 1.01 sec) c_17_NbP.inp OK ( 1.02 sec) c_17_PbO.inp OK ( 0.97 sec) c_17_PPr4.inp OK ( 1.40 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-sym-1 (285 of 303) done in 60.47 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-elpa H2O-6.inp OK ( 1.87 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-elpa (286 of 303) done in 1.87 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/Fist/regtest-plumed2 water.inp OK ( 1.18 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/Fist/regtest-plumed2 (287 of 303) done in 1.18 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/Fist/regtest-spgr zro.inp OK ( 1.09 sec) zro_print_atoms.inp OK ( 1.06 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/Fist/regtest-spgr (288 of 303) done in 2.15 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp OK ( 5.10 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QMMM/QS/regtest-lrigpw (289 of 303) done in 5.10 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/Fist/regtest-quip Quip_Cu_LJ.inp OK ( 0.87 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/Fist/regtest-quip (290 of 303) done in 0.87 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/ATOM/regtest-libxc He_4.inp OK ( 0.90 sec) C_tpss_libxc.inp OK ( 3.07 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/ATOM/regtest-libxc (291 of 303) done in 3.97 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-fftw H2-big-1.inp OK ( 4.28 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-fftw (292 of 303) done in 4.28 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-linearscaling test-shrt.inp OK ( 2.64 sec) w3-filter.inp OK ( 3.72 sec) w3-filter-2.inp OK ( 1.60 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-linearscaling (293 of 303) done in 7.96 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/Fist/regtest-field efield.inp OK ( 1.38 sec) dfield.inp OK ( 1.20 sec) efield_md.inp OK ( 2.84 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/Fist/regtest-field (294 of 303) done in 5.42 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/SE/regtest-3-1 H2O-MNDO-2.inp OK ( 1.74 sec) H-0.inp OK ( 1.15 sec) H2-0.inp OK ( 1.33 sec) H2.inp OK ( 1.40 sec) H2O-MNDO.inp OK ( 2.29 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/SE/regtest-3-1 (295 of 303) done in 7.92 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-sym-2 c_17_PtS.inp OK ( 1.01 sec) c_17_rutile.inp OK ( 1.01 sec) c_17_sCrFe.inp OK ( 1.32 sec) c_17_SeTl.inp OK ( 0.98 sec) c_17_Si2U3.inp OK ( 1.07 sec) c_17_SiU3.inp OK ( 0.94 sec) c_17_TCC.inp OK ( 0.97 sec) c_17_ThH2.inp OK ( 0.98 sec) c_17_V4Zn5.inp OK ( 1.07 sec) c_17_zircon.inp OK ( 1.00 sec) c_1_AsKSe2.inp OK ( 0.99 sec) c_1_FeS2.inp OK ( 1.03 sec) c_21_bainite.inp OK ( 1.00 sec) c_21_bquartz.inp OK ( 0.96 sec) c_21_CrSi2.inp OK ( 1.02 sec) c_21_Mg2Ni.inp OK ( 0.97 sec) c_22_Al5C3N.inp OK ( 1.00 sec) c_22_bgraphite.inp OK ( 1.01 sec) c_22_BN.inp OK ( 0.95 sec) c_22_moissanite4.inp OK ( 0.99 sec) c_22_moissanite6.inp OK ( 1.01 sec) c_22_wurzite.inp OK ( 0.99 sec) c_23_calcite.inp OK ( 0.97 sec) c_23_Fe2P.inp OK ( 1.01 sec) c_23_KAgCN2.inp OK ( 1.15 sec) c_24_aLa.inp OK ( 0.93 sec) c_24_AlB4Mg.inp OK ( 1.05 sec) c_24_AlCCr2.inp OK ( 0.97 sec) c_24_AlN3Ti4.inp OK ( 1.07 sec) c_24_AsTi.inp OK ( 1.03 sec) c_24_BNk.inp OK ( 0.93 sec) c_24_CaCu5.inp OK ( 1.03 sec) c_24_CaIn2.inp OK ( 1.07 sec) c_24_CMo.inp OK ( 1.06 sec) c_24_CoSn.inp OK ( 0.96 sec) c_24_Ctb.inp OK ( 0.99 sec) c_24_Cu2Te.inp OK ( 0.88 sec) c_24_CuS.inp OK ( 1.09 sec) c_24_graphite.inp OK ( 0.96 sec) c_24_hcpA3.inp OK ( 0.93 sec) c_24_idealo.inp OK ( 0.96 sec) c_24_InNi2.inp OK ( 0.94 sec) c_24_lavesC14.inp OK ( 0.95 sec) c_24_lavesC36.inp OK ( 1.00 sec) c_24_Li3N.inp OK ( 0.96 sec) c_24_LiBC.inp OK ( 1.05 sec) c_24_londsalite.inp OK ( 1.07 sec) c_24_MoS2.inp OK ( 0.96 sec) c_24_Na3As.inp OK ( 1.00 sec) c_24_Ni3Sn.inp OK ( 1.06 sec) c_24_NiAs.inp OK ( 1.01 sec) c_24_sHex.inp OK ( 0.98 sec) c_24_tridymite.inp OK ( 1.00 sec) c_24_W2B5.inp OK ( 1.08 sec) c_25_AgAuSe.inp OK ( 0.95 sec) c_25_AlPS4.inp OK ( 1.09 sec) c_25_BaS3.inp OK ( 0.97 sec) c_27_aIrV.inp OK ( 0.95 sec) c_27_aNp.inp OK ( 0.92 sec) c_27_aS.inp OK ( 1.08 sec) c_27_aU.inp OK ( 0.90 sec) c_27_bP.inp OK ( 0.90 sec) c_27_C3Cr7.inp OK ( 0.93 sec) c_27_CaCl2.inp OK ( 0.67 sec) c_27_CaTiO3.inp OK ( 0.67 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-sym-2 (296 of 303) done in 64.42 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/FE/regtest-2 Solv_alch_chng.inp OK ( 13.22 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/FE/regtest-2 (297 of 303) done in 13.22 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/FE/regtest-3 Solv_alch_chng.inp OK ( 13.68 sec) Solv_alch_chng_res.inp OK ( 11.24 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/FE/regtest-3 (298 of 303) done in 24.91 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-properties/resp CH3OH_nonperiodic.inp OK ( 2.00 sec) CH3OH_periodic.inp OK ( 2.13 sec) graphite.inp OK ( 7.82 sec) CH3OH_periodic_repeat.inp OK ( 2.06 sec) graphite_REPEAT.inp OK ( 5.50 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-properties/resp (299 of 303) done in 19.51 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/Fist/regtest-gal19 test_gal.inp OK ( 10.18 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/Fist/regtest-gal19 (300 of 303) done in 10.18 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/Fist/regtest-gauss gsscs-gsscs.inp OK ( 0.97 sec) gss-gsscs.inp OK ( 0.89 sec) gss-gss.inp OK ( 0.96 sec) gss-pntcs.inp OK ( 0.99 sec) pntcs-gsscs.inp OK ( 0.90 sec) pntcs-pntcs.inp OK ( 0.75 sec) pnt-gsscs.inp OK ( 0.66 sec) pnt-gss.inp OK ( 0.67 sec) pnt-pntcs.inp OK ( 0.60 sec) pnt-pnt.inp OK ( 0.58 sec) gcd.gcd.inp OK ( 0.56 sec) gcd.pcd.inp OK ( 0.60 sec) gc_.gcd.inp OK ( 0.62 sec) gc_.gq_.inp OK ( 0.59 sec) gc_.pcd.inp OK ( 0.57 sec) g_d.g_d.inp OK ( 0.56 sec) g_d.p_d.inp OK ( 0.57 sec) pcd.gcd.inp OK ( 0.56 sec) pcd.pcd.inp OK ( 0.55 sec) pc_.gcd.inp OK ( 0.55 sec) pc_.gq_.inp OK ( 0.55 sec) pc_.pcd.inp OK ( 0.56 sec) pc_.pq_.inp OK ( 0.58 sec) p_d.g_d.inp OK ( 0.56 sec) p_d.p_d.inp OK ( 0.55 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/Fist/regtest-gauss (301 of 303) done in 16.48 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-sym-5 c_8_aquartz.inp OK ( 1.11 sec) c_8_Fe2P.inp OK ( 1.00 sec) c_8_gSe.inp OK ( 0.97 sec) c_8_Ni3S2.inp OK ( 0.98 sec) c_9_LiNbO3.inp OK ( 1.01 sec) c_9_moissanite.inp OK ( 0.97 sec) c_9_NiS.inp OK ( 0.99 sec) c_s24_CrCl3.inp OK ( 1.07 sec) G_C1.inp OK ( 0.97 sec) G_C2h.inp OK ( 0.91 sec) G_C2.inp OK ( 0.91 sec) G_C2v.inp OK ( 0.91 sec) G_C3h.inp OK ( 0.96 sec) G_C3.inp OK ( 0.93 sec) G_C3v.inp OK ( 0.90 sec) G_C4h.inp OK ( 0.89 sec) G_C4.inp OK ( 0.92 sec) G_C4v.inp OK ( 1.00 sec) G_C5h.inp OK ( 0.92 sec) G_C5.inp OK ( 1.02 sec) G_C5v.inp OK ( 0.88 sec) G_C6h.inp OK ( 0.97 sec) G_C6.inp OK ( 0.98 sec) G_C6v.inp OK ( 0.96 sec) G_C7h.inp OK ( 0.89 sec) G_C7.inp OK ( 1.02 sec) G_C7v.inp OK ( 0.94 sec) G_C8h.inp OK ( 0.91 sec) G_C8.inp OK ( 0.93 sec) G_C8v.inp OK ( 0.93 sec) G_Ci.inp OK ( 0.99 sec) G_Cinfv.inp OK ( 0.85 sec) G_Cs.inp OK ( 1.01 sec) G_D2d.inp OK ( 0.94 sec) G_D2h.inp OK ( 0.93 sec) G_D2.inp OK ( 1.02 sec) G_D3d.inp OK ( 0.93 sec) G_D3h.inp OK ( 0.95 sec) G_D3.inp OK ( 0.97 sec) G_D4d.inp OK ( 0.84 sec) G_D4h.inp OK ( 0.67 sec) G_D4.inp OK ( 0.67 sec) G_D5d.inp OK ( 0.66 sec) G_D5h.inp OK ( 0.60 sec) G_D5.inp OK ( 0.58 sec) G_D6d.inp OK ( 0.58 sec) G_D6h.inp OK ( 0.56 sec) G_D6.inp OK ( 0.62 sec) G_D7d.inp OK ( 0.60 sec) G_D7h.inp OK ( 0.56 sec) G_D7.inp OK ( 0.57 sec) G_D8d.inp OK ( 0.56 sec) G_D8h.inp OK ( 0.60 sec) G_D8.inp OK ( 0.56 sec) G_Dinfh.inp OK ( 0.54 sec) G_Ih.inp OK ( 0.57 sec) G_I.inp OK ( 0.65 sec) G_Kh.inp OK ( 0.57 sec) G_Oh.inp OK ( 0.54 sec) G_O.inp OK ( 0.55 sec) G_S4.inp OK ( 0.54 sec) G_S6.inp OK ( 0.54 sec) G_S8.inp OK ( 0.54 sec) G_Td.inp OK ( 0.54 sec) G_Th.inp OK ( 0.55 sec) G_T.inp OK ( 0.55 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/QS/regtest-sym-5 (302 of 303) done in 53.26 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/Fist/regtest-gal21 test_gal21.inp OK ( 21.25 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2022-01-30_15-47-29/Fist/regtest-gal21 (303 of 303) done in 21.25 sec ------------------------------- Errors --------------------------------- ------------------------------- Timings -------------------------------- Plot: name="timings", title="Timing Distribution", ylabel="time [s]" PlotPoint: name="100th_percentile", plot="timings", label="100th %ile", y=170.90, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=82.85, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=58.12, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=38.57, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=26.42, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=16.13, yerr=0.0 ------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3698 Total number of tests 3698 Summary: correct: 3698 / 3698; 40min Status: OK *************************** Testing ended ****************************** Reading tracefile coverage.info Summary coverage rate: lines......: 84.2% (378304 of 449037 lines) functions..: 75.1% (9015 of 12004 functions) branches...: no data found Plot: name="cov", title="Test Coverage", ylabel="Coverage %" PlotPoint: name='lines', plot='cov', label='Lines', y=84.2, yerr=0 PlotPoint: name='funcs', plot='cov', label='Functions', y=75.1, yerr=0 Uploading artifacts... done EndDate: 2022-01-30 16:30:47+00:00