StartDate: 2021-11-10 20:19:52+00:00 CpuId: 32x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm CommitSHA: 5c07750f97d53e738194bcd6f1cd8be811cfa537 CommitTime: 2021-11-10 20:22:00 +0100 CommitAuthor: Ole Schütt CommitSubject: Prettify cp_lbfgs.F 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-Args: TOOLCHAIN=gcr.io/cp2k-org-project/img_cp2k-toolchain-mpich-arch-b51:gittree-6d79758-buildargs-68b329d Sending build context to Docker daemon 76.8kB Step 1/11 : ARG TOOLCHAIN=cp2k/toolchain:latest Step 2/11 : FROM ${TOOLCHAIN} ---> 7c1b5df9b9d6 Step 3/11 : WORKDIR /workspace ---> Running in fa807dd9f5e1 Removing intermediate container fa807dd9f5e1 ---> e280cd317aa6 Step 4/11 : COPY ./scripts/install_basics.sh . ---> 1cd501cd91ee Step 5/11 : RUN ./install_basics.sh ---> Running in 048116682eb8 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 ... 15383 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_3.1.3-8_amd64.deb ... Unpacking rsync (3.1.3-8) ... Setting up libpopt0:amd64 (1.16-14) ... Setting up rsync (3.1.3-8) ... 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 048116682eb8 ---> f7026f4a1bc1 Step 6/11 : COPY ./scripts/install_coverage.sh . ---> ff97ac5e45dd Step 7/11 : RUN ./install_coverage.sh ---> Running in 34d212e508c1 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 ... 15419 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 34d212e508c1 ---> 52d50e469aff Step 8/11 : COPY ./scripts/install_regtest.sh . ---> 4cb4148d597f Step 9/11 : RUN ./install_regtest.sh local_coverage pdbg ---> Running in 77a0c50db05a './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 77a0c50db05a ---> b632ee6c26e4 Step 10/11 : COPY ./scripts/ci_entrypoint.sh ./scripts/test_coverage.sh ./ ---> f4a00a45c21f Step 11/11 : CMD ["./ci_entrypoint.sh", "./test_coverage.sh", "pdbg"] ---> Running in e643b9f7df99 Removing intermediate container e643b9f7df99 ---> 3833f6542764 Successfully built 3833f6542764 Successfully tagged gcr.io/cp2k-org-project/img_cp2k-coverage-pdbg-arch-b51:gittree-f70e0f5-buildargs-9178cc9 Pushing image cp2k-coverage-pdbg... done. #################### Running Image cp2k-coverage-pdbg #################### ========== Fetching Git Commit ========== CommitSHA: 5c07750f97d53e738194bcd6f1cd8be811cfa537 CommitTime: 2021-11-10 20:22:00 +0100 CommitAuthor: Ole Schütt CommitSubject: Prettify cp_lbfgs.F ========== 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:5c07750 > "/workspace/cp2k/obj/git-ref.tmp" --------------------------- GIT ------------------------------------------ CommitSHA: 5c07750f97d53e738194bcd6f1cd8be811cfa537 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: a221523a5b9a3942d39786e212fa2a74cffb5c7b CommitTime: 2021-11-10 20:22:00 +0100 CommitAuthor: Ole Schütt CommitAuthorEmail: ole.schuett@cp2k.org CommitSubject: Prettify cp_lbfgs.F --------------------------- Resource limits ------------------------------ RESOURCE DESCRIPTION SOFT HARD UNITS AS address space limit unlimited unlimited bytes CORE max core file size 0 0 bytes CPU CPU time unlimited unlimited seconds DATA max data size unlimited unlimited bytes FSIZE max file size unlimited unlimited bytes LOCKS max number of file locks held unlimited unlimited locks MEMLOCK max locked-in-memory address space 16777216 16777216 bytes MSGQUEUE max bytes in POSIX mqueues 819200 819200 bytes NICE max nice prio allowed to raise 0 0 NOFILE max number of open files 1048576 1048576 files NPROC max number of processes unlimited unlimited processes RSS max resident set size unlimited unlimited bytes RTPRIO max real-time priority 0 0 RTTIME timeout for real-time tasks unlimited unlimited microsecs SIGPENDING max number of pending signals 115520 115520 signals STACK max stack size 8388608 unlimited bytes --------------------------- SELinux -------------------------------------- No SELinux installation found --------------------------- ARCH-file ------------------------------------ CC = /opt/cp2k-toolchain/install/gcc-11.2.0/bin/gcc CXX = /opt/cp2k-toolchain/install/gcc-11.2.0/bin/g++ AR = ar -r FC = mpif90 LD = mpif90 # DFLAGS = -D__LIBXSMM -D__parallel -D__FFTW3 -D__LIBINT -D__LIBXC -D__HAS_smm_dnn -D__SCALAPACK -D__COSMA -D__ELPA -D__LIBPEXSI -D__QUIP -D__GSL -D__PLUMED2 -D__HDF5 -D__LIBVDWXC -D__SPGLIB -D__LIBVORI -D__SPFFT -D__SPLA -D__SIRIUS -D__NO_ABORT # WFLAGS = -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only # FCDEBFLAGS = -fbacktrace -ffree-form -fimplicit-none -std=f2008 CFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O1 -coverage -fkeep-static-functions $(PROFOPT) -fopenmp -I'/opt/cp2k-toolchain/install/mpich-3.3.2/include' -I'/opt/cp2k-toolchain/install/openblas-0.3.18/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.10/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-5.1.7/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.16.2/include' -I'/opt/cp2k-toolchain/install/COSMA-2.5.1/include' -I'/opt/cp2k-toolchain/install/elpa-2021.05.001/cpu/include/elpa_openmp-2021.05.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2021.05.001/cpu/include/elpa_openmp-2021.05.001/elpa' -I'/opt/cp2k-toolchain/install/scotch-6.0.0/include' -I'/opt/cp2k-toolchain/install/superlu_dist-6.1.0/include' -I'/opt/cp2k-toolchain/install/pexsi-1.2.0/include' -I'/opt/cp2k-toolchain/install/quip-b4336484fb65b0e73211a8f920ae4361c7c353fd/include' -I'/opt/cp2k-toolchain/install/gsl-2.6/include' -I/opt/cp2k-toolchain/install/hdf5-1.12.0/include -I/opt/cp2k-toolchain/install/libvdwxc-0.4.0/include -I/opt/cp2k-toolchain/install/spglib-1.16.0/include -I'/opt/cp2k-toolchain/install/SpFFT-1.0.3/include' -I'/opt/cp2k-toolchain/install/SpLA-1.4.0/include' -I/opt/cp2k-toolchain/install/sirius-7.2.7/include -std=c11 -Wall -Wextra -Werror -Wno-vla-parameter $(DFLAGS) FCFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O1 -coverage -fkeep-static-functions $(PROFOPT) -fopenmp -I'/opt/cp2k-toolchain/install/mpich-3.3.2/include' -I'/opt/cp2k-toolchain/install/openblas-0.3.18/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.10/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-5.1.7/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.16.2/include' -I'/opt/cp2k-toolchain/install/COSMA-2.5.1/include' -I'/opt/cp2k-toolchain/install/elpa-2021.05.001/cpu/include/elpa_openmp-2021.05.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2021.05.001/cpu/include/elpa_openmp-2021.05.001/elpa' -I'/opt/cp2k-toolchain/install/scotch-6.0.0/include' -I'/opt/cp2k-toolchain/install/superlu_dist-6.1.0/include' -I'/opt/cp2k-toolchain/install/pexsi-1.2.0/include' -I'/opt/cp2k-toolchain/install/quip-b4336484fb65b0e73211a8f920ae4361c7c353fd/include' -I'/opt/cp2k-toolchain/install/gsl-2.6/include' -I/opt/cp2k-toolchain/install/hdf5-1.12.0/include -I/opt/cp2k-toolchain/install/libvdwxc-0.4.0/include -I/opt/cp2k-toolchain/install/spglib-1.16.0/include -I'/opt/cp2k-toolchain/install/SpFFT-1.0.3/include' -I'/opt/cp2k-toolchain/install/SpLA-1.4.0/include' -I/opt/cp2k-toolchain/install/sirius-7.2.7/include $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) CXXFLAGS = -O2 -fno-omit-frame-pointer -g -march=native -mtune=native # LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -L'/opt/cp2k-toolchain/install/mpich-3.3.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/mpich-3.3.2/lib' -L'/opt/cp2k-toolchain/install/openblas-0.3.18/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/openblas-0.3.18/lib' -L'/opt/cp2k-toolchain/install/fftw-3.3.10/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/fftw-3.3.10/lib' -L'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/lib' -L'/opt/cp2k-toolchain/install/libxc-5.1.7/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxc-5.1.7/lib' -L'/opt/cp2k-toolchain/install/libsmm/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libsmm/lib' -L'/opt/cp2k-toolchain/install/libxsmm-1.16.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.16.2/lib' -L'/opt/cp2k-toolchain/install/scalapack-2.1.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/scalapack-2.1.0/lib' -L'/opt/cp2k-toolchain/install/COSMA-2.5.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/COSMA-2.5.1/lib' -L'/opt/cp2k-toolchain/install/elpa-2021.05.001/cpu/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/elpa-2021.05.001/cpu/lib' -L'/opt/cp2k-toolchain/install/scotch-6.0.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/scotch-6.0.0/lib' -L'/opt/cp2k-toolchain/install/superlu_dist-6.1.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/superlu_dist-6.1.0/lib' -L'/opt/cp2k-toolchain/install/pexsi-1.2.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/pexsi-1.2.0/lib' -L'/opt/cp2k-toolchain/install/quip-b4336484fb65b0e73211a8f920ae4361c7c353fd/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/quip-b4336484fb65b0e73211a8f920ae4361c7c353fd/lib' -L'/opt/cp2k-toolchain/install/gsl-2.6/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/gsl-2.6/lib' -L'/opt/cp2k-toolchain/install/plumed-2.6.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/plumed-2.6.2/lib' -L'/opt/cp2k-toolchain/install/hdf5-1.12.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/hdf5-1.12.0/lib' -L'/opt/cp2k-toolchain/install/libvdwxc-0.4.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libvdwxc-0.4.0/lib' -L'/opt/cp2k-toolchain/install/spglib-1.16.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.16.0/lib' -L'/opt/cp2k-toolchain/install/libvori-210412/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libvori-210412/lib' -L'/opt/cp2k-toolchain/install/SpFFT-1.0.3/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/SpFFT-1.0.3/lib' -L'/opt/cp2k-toolchain/install/SpLA-1.4.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/SpLA-1.4.0/lib' -L'/opt/cp2k-toolchain/install/sirius-7.2.7/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/sirius-7.2.7/lib' LIBS = -lsirius -lspla -lspfft -lsymspg -lvdwxc -lhdf5 -lhdf5_hl -lz -lplumed -ldl -lstdc++ -lz -ldl -lgsl -lgslcblas -lquip_core -latoms -lFoX_sax -lFoX_common -lFoX_utils -lFoX_fsys -lpexsi -lsuperlu_dist -lptscotchparmetis -lptscotch -lptscotcherr -lscotchmetis -lscotch -lscotcherr -lelpa_openmp -lcosma_prefixed_pxgemm -lcosma -lcosta -lscalapack -lxsmmf -lxsmm -ldl -lpthread -lsmm_dnn -lxcf03 -lxc -lint2 -lfftw3_mpi -lfftw3 -lfftw3_omp -lmpifort -lmpicxx -lmpi -lopenblas -lvori -lstdc++ -lstdc++ # FYPPFLAGS = -n --line-marker-format=gfortran5 -------------------------- Build-Tools ----------------------------------- =========== FC (pdbg) =========== mpif90 --version GNU Fortran (GCC) 11.2.0 Copyright (C) 2021 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== CC (pdbg) =========== /opt/cp2k-toolchain/install/gcc-11.2.0/bin/gcc --version gcc (GCC) 11.2.0 Copyright (C) 2021 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== AR (pdbg) =========== ar V GNU ar (GNU Binutils for Ubuntu) 2.34 Copyright (C) 2020 Free Software Foundation, Inc. This program is free software; you may redistribute it under the terms of the GNU General Public License version 3 or (at your option) any later version. This program has absolutely no warranty. ========== Make (pdbg) ========== make --version GNU Make 4.2.1 Built for x86_64-pc-linux-gnu Copyright (C) 1988-2016 Free Software Foundation, Inc. License GPLv3+: GNU GPL version 3 or later This is free software: you are free to change and redistribute it. There is NO WARRANTY, to the extent permitted by law. ========= Python (pdbg) ========= /usr/bin/env python3 --version Python 3.8.10 ----------------------- External Modules --------------------------------- DBCSR Version: 2.2.0-rc0 (2021-09-27) ---------------------------- Modules ------------------------------------- Module system not installed. *************************** Testing started **************************** ----------------------------- Settings --------------------------------- MPI ranks: 2 OpenMP threads: 1 GPU devices: 0 Workers: 16 Timeout [s]: 400 Work base dir: /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25 MPI exec: ['mpiexec'] Keepalive: False Debug: False ARCH: local_coverage VERSION: pdbg Flags: omp,libint,fftw3,libxc,pexsi,elpa,parallel,mpi3,scalapack,cosma,quip,smm_dnn,smm,xsmm,plumed2,no_abort,spglib,sirius,libvori,libbqb ------------------------------------------------------------------------ Copying test files ... done Skipping QS/regtest-rma because its requirements are not satisfied. Skipping QS/regtest-rma-3D because its requirements are not satisfied. Skipping TMC/regtest_ana_on_the_fly because its requirements are not satisfied. Launched 301 test directories and 16 worker... >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/UNIT parallel_rng_types_unittest OK ( 0.19 sec) grid_unittest OK ( 0.65 sec) memory_utilities_unittest OK ( 0.04 sec) libcp2k_unittest OK ( 1.47 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/UNIT (1 of 301) done in 2.35 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-double-hybrid-stress-numer H2O_pbe_mp2_an.inp OK ( 6.41 sec) CH3_pbe_mp2_an.inp OK ( 14.16 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-double-hybrid-stress-numer (2 of 301) done in 20.57 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-double-hybrid-stress H2O_pbe_mp2_an.inp OK ( 6.40 sec) CH3_pbe_mp2_an.inp OK ( 14.26 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-double-hybrid-stress (3 of 301) done in 20.66 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/TMC/regtest TMC_walltime.inp OK ( 2.85 sec) TMC_1pot_H2ONH4.inp OK ( 1.06 sec) TMC_prot_reorder.inp OK ( 3.45 sec) TMC_atom_swap_test.inp OK ( 1.32 sec) TMC_PT.inp OK ( 1.18 sec) TMC_NPT.inp OK ( 1.59 sec) TMC_NPT_2pot.inp OK ( 3.60 sec) TMC_NPT_2pot_2.inp OK ( 2.86 sec) TMC_NPT_2pot_PT.inp OK ( 2.28 sec) TMC_sub_box.inp OK ( 2.83 sec) TMC_test_restart_0.inp OK ( 0.93 sec) TMC_test_restart_1.inp OK ( 0.94 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/TMC/regtest (4 of 301) done in 24.88 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/TMC/regtest_ana_post_proc TMC_ana_create_traj_without_ana.inp OK ( 1.49 sec) TMC_ana_density.inp OK ( 0.89 sec) TMC_ana_G_R.inp OK ( 1.00 sec) TMC_ana_dip_cl.inp OK ( 0.90 sec) TMC_ana_deviation.inp OK ( 0.90 sec) TMC_ana_all.inp OK ( 1.06 sec) TMC_ana_extend_trajectory.inp OK ( 1.55 sec) TMC_ana_restart.inp OK ( 1.10 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/TMC/regtest_ana_post_proc (5 of 301) done in 8.89 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-mp2-admm-grad-numer CH_grad_admm_default.inp OK ( 21.46 sec) H2O_grad_admm_default.inp OK ( 20.93 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-mp2-admm-grad-numer (6 of 301) done in 42.39 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-double-hybrid-grad-numer H2O_pbe_mp2.inp OK ( 21.62 sec) CH_pbe_mp2.inp OK ( 22.64 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-double-hybrid-grad-numer (7 of 301) done in 44.26 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/LIBTEST/libbqb test_01.inp OK ( 51.82 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/LIBTEST/libbqb (8 of 301) done in 51.82 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-ri-mp2-opt opt_basis_O_ext_init.inp OK ( 20.30 sec) opt_basis_O_auto_gen.inp OK ( 23.64 sec) opt_basis_O_num_func.inp OK ( 18.72 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-ri-mp2-opt (9 of 301) done in 62.65 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-double-hybrid-grad H2O_pbe_mp2.inp OK ( 19.45 sec) CH_pbe_mp2.inp OK ( 43.94 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-double-hybrid-grad (10 of 301) done in 63.39 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/LIBTEST/libvori test_01.inp OK ( 26.45 sec) test_02.inp OK ( 37.14 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/LIBTEST/libvori (11 of 301) done in 63.59 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp OK ( 12.38 sec) H2O-rsLDAlrMP2.inp OK ( 12.90 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-rs-dhft (12 of 301) done in 25.28 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-corr_dipm run-corr_dipm-RKS.inp OK ( 11.92 sec) run-corr_dipm-UKS.inp OK ( 34.19 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-corr_dipm (13 of 301) done in 46.11 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-mp2-admm-stress-numer H2O_grad_admm_numerical.inp OK ( 45.49 sec) CH_grad_admm_numerical.inp OK ( 28.06 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-mp2-admm-stress-numer (14 of 301) done in 73.55 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp OK ( 19.38 sec) H2O-sos-mp2-lr.inp OK ( 17.40 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-sos-mp2-lr (15 of 301) done in 36.78 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-mp2-lr-stress H2O_mp2_lr.inp OK ( 19.19 sec) CH_mp2_lr.inp OK ( 43.67 sec) H2O_mp2_lr_Coulomb_metric.inp OK ( 22.07 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-mp2-lr-stress (16 of 301) done in 84.94 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-mp2-admm-stress H2O_stress_admm_none.inp OK ( 21.18 sec) CH_stress_admm_none.inp OK ( 26.32 sec) H2O_stress_admm.inp OK ( 23.59 sec) CH_stress_admm.inp OK ( 27.65 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-mp2-admm-stress (17 of 301) done in 98.73 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-mp2-block H2O_block_mp2.inp OK ( 25.34 sec) CH3_block_mp2.inp OK ( 10.93 sec) H2O_block_lr.inp OK ( 12.55 sec) H2O_block_rpa.inp OK ( 16.59 sec) H2O_block_mp2_grad.inp OK ( 33.42 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-mp2-block (18 of 301) done in 98.83 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-cdft-hirshfeld-2 HeH-noconstraint.inp OK ( 5.22 sec) HeH-cdft-state-1.inp OK ( 3.05 sec) HeH-cdft-state-2.inp OK ( 5.50 sec) HeH-mixed-cdft-1.inp OK ( 2.38 sec) HeH-mixed-cdft-2.inp OK ( 2.38 sec) HeH-mixed-cdft-3.inp OK ( 2.43 sec) HeH-mixed-cdft-8.inp OK ( 1.98 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-cdft-hirshfeld-2 (19 of 301) done in 22.93 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-mp2-lr-grad H2O_mp2_lr.inp OK ( 25.51 sec) H2O_mp2_lr_mme.inp OK ( 23.79 sec) CH_mp2_lr.inp OK ( 30.69 sec) H2O_mp2_lr_Coulomb_metric.inp OK ( 28.16 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-mp2-lr-grad (20 of 301) done in 108.15 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp OK ( 22.57 sec) Cubic_RPA_RSE_H2.inp OK ( 5.89 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-ri-rpa-rse (21 of 301) done in 28.46 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp OK ( 4.97 sec) He+-noconstraint.inp OK ( 1.75 sec) H-noconstraint.inp OK ( 1.85 sec) HeH-cdft-1.inp OK ( 2.05 sec) HeH-cdft-2.inp OK ( 1.62 sec) HeH-cdft-3.inp OK ( 2.21 sec) HeH-cdft-4.inp OK ( 1.84 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-cdft-hirshfeld (22 of 301) done in 16.29 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp OK ( 16.31 sec) H2O-ri-rpa-lr-mme.inp OK ( 7.48 sec) H2O-rpa-axk-lr.inp OK ( 18.55 sec) H2O-rpa-cubic-lr.inp OK ( 17.05 sec) H2O-rpa-cubic-lr-mme.inp OK ( 8.96 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-rpa-lr (23 of 301) done in 68.35 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-mp2-admm-grad H2O_grad_admm_none.inp OK ( 23.79 sec) CH_grad_admm_none.inp OK ( 39.35 sec) H2O_grad_admm.inp OK ( 25.71 sec) CH_grad_admm.inp OK ( 31.94 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-mp2-admm-grad (24 of 301) done in 120.79 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp OK ( 24.30 sec) RPA_AXK_H2O_svd.inp OK ( 24.25 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-ri-rpa-axk (25 of 301) done in 48.55 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-grid simple_non-ortho_grid_auto.inp OK ( 1.96 sec) simple_non-ortho_grid_validate.inp OK ( 2.89 sec) simple_non-ortho_grid_ref.inp OK ( 2.06 sec) simple_non-ortho_grid_dgemm.inp OK ( 2.52 sec) simple_ortho_grid_auto.inp OK ( 2.76 sec) simple_ortho_grid_validate.inp OK ( 2.84 sec) simple_ortho_grid_ref.inp OK ( 2.70 sec) simple_ortho_grid_dgemm.inp OK ( 2.99 sec) H2O-1_non-ortho_grid_auto.inp OK ( 22.86 sec) H2O-1_non-ortho_grid_dgemm.inp OK ( 27.40 sec) H2O-1_ortho_grid_auto.inp OK ( 12.30 sec) H2O-1_ortho_grid_dgemm.inp OK ( 18.56 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-grid (26 of 301) done in 101.83 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp OK ( 16.74 sec) H2O-mp2-gpw-lr.inp OK ( 9.59 sec) H2O-ri-mp2-lr.inp OK ( 12.29 sec) H2O-ri-mp2-lr-mme.inp OK ( 29.43 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-mp2-lr (27 of 301) done in 68.06 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-negf li_chain.inp OK ( 76.93 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-negf (28 of 301) done in 76.93 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-negf-fft li_chain_kp.inp OK ( 96.96 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-negf-fft (29 of 301) done in 96.96 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-hfx-ri-2 CH-hfx-ri-rho.inp OK ( 29.71 sec) CH-hfx-ri-mo.inp OK ( 20.10 sec) Ne-hfx-pbc-metric-rho.inp OK ( 21.17 sec) Ne-hfx-pbc-metric-mo.inp OK ( 42.79 sec) CH3-b3lyp-ADMM.inp OK ( 48.94 sec) H2O-pbe0-stress-truncated.inp OK ( 34.43 sec) H2O-hfx-stress-identity.inp OK ( 14.48 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-hfx-ri-2 (30 of 301) done in 211.62 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-stda-force-4 h2o_v01.inp OK ( 44.93 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-stda-force-4 (31 of 301) done in 44.93 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-debug-2 h2o_lri.inp OK ( 30.49 sec) h2o_pade_fd.inp OK ( 33.64 sec) h2o_hfx.inp OK ( 31.56 sec) h2o_hfx_admm.inp OK ( 21.07 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-debug-2 (32 of 301) done in 116.76 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-stda-force-2 h2o_f09.inp OK ( 13.95 sec) h2o_f10.inp OK ( 18.46 sec) h2o_f10b.inp OK ( 15.41 sec) h2o_f10c.inp OK ( 20.30 sec) h2o_f11.inp OK ( 37.10 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-stda-force-2 (33 of 301) done in 105.22 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/SIRIUS/regtest-1 Au.inp OK ( 26.66 sec) Fe.inp OK ( 18.60 sec) Fe_dos.inp OK ( 18.52 sec) He-full-potential.inp OK ( 34.78 sec) SrVO.inp OK ( 33.01 sec) LiF.inp OK ( 6.68 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/SIRIUS/regtest-1 (34 of 301) done in 138.24 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-gw2x H2O-B3LYP-pseudo_cano.inp OK ( 15.52 sec) H2O-B3LYP-GW2Xs.inp OK ( 15.71 sec) HCN-PBE0-SCS_GW2X.inp OK ( 14.92 sec) O2-HF-uks.inp OK ( 8.70 sec) CH3F-PBEh-admm-pseudo.inp OK ( 57.84 sec) Ne-pbc-shortrange.inp OK ( 8.27 sec) Ne-pbc-truncated.inp OK ( 9.21 sec) SiH4-HF-xps_only.inp OK ( 26.93 sec) SiH4-BHandHLYP-xps_only.inp OK ( 31.15 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-gw2x (35 of 301) done in 188.24 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-debug-3 h2o_pbe0.inp OK ( 16.85 sec) h2o_pbe0_admm.inp OK ( 13.27 sec) h2o_HSE06.inp OK ( 18.94 sec) h2o_HSE06_admm.inp OK ( 25.00 sec) h2o_pbe0TC.inp OK ( 24.97 sec) h2o_pbe0TC_admm.inp OK ( 38.68 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-debug-3 (36 of 301) done in 137.71 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-debug-1 h2o_dipole.inp OK ( 23.99 sec) h2o_polar.inp OK ( 25.43 sec) h2o_pdip.inp OK ( 17.40 sec) h2o_periodic.inp OK ( 23.87 sec) h2o_gga.inp OK ( 44.49 sec) h2o_gapw.inp OK ( 25.59 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-debug-1 (37 of 301) done in 160.77 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-stda-force h2o_f01.inp OK ( 13.65 sec) h2o_f02.inp OK ( 14.42 sec) h2o_f03.inp OK ( 13.80 sec) h2o_f04.inp OK ( 12.14 sec) h2o_f05.inp OK ( 15.60 sec) h2o_f06.inp OK ( 15.33 sec) h2o_f07.inp OK ( 22.92 sec) h2o_f08a.inp OK ( 19.46 sec) h2o_f08b.inp OK ( 26.10 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-stda-force (38 of 301) done in 153.43 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-debug-4 h2o_dip01.inp OK ( 13.45 sec) h2o_dip02.inp OK ( 9.78 sec) h2o_dip03.inp OK ( 7.68 sec) h2o_dip04.inp OK ( 8.78 sec) h2o_dip05.inp OK ( 13.25 sec) h2o_dip06a.inp OK ( 13.63 sec) h2o_dip06.inp OK ( 19.35 sec) h2o_dip07.inp OK ( 11.87 sec) h2o_dip08.inp OK ( 9.09 sec) h2o_dip09.inp OK ( 14.56 sec) h2o_dip10.inp OK ( 11.63 sec) h2o_dip11.inp OK ( 22.58 sec) h2o_dip11b.inp OK ( 18.18 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-debug-4 (39 of 301) done in 173.82 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-stda-force-3 h2o_f18.inp OK ( 24.51 sec) h2o_f19.inp OK ( 24.48 sec) h2o_f20.inp OK ( 24.01 sec) h2o_f21.inp OK ( 12.88 sec) h2o_f22.inp OK ( 23.00 sec) h2o_f23.inp OK ( 17.81 sec) h2o_f24.inp OK ( 25.69 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-stda-force-3 (40 of 301) done in 152.39 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp OK ( 19.82 sec) CH3-BP-MO_NO_DIAG.inp OK ( 20.25 sec) CH3-BP-CAUCHY.inp OK ( 20.46 sec) CH4-BP-CAUCHY_SUBSPACE.inp OK ( 12.79 sec) H2+-BLOCKED-PURIFY-FULL.inp OK ( 22.21 sec) H2O-ADMMP-OPTX.inp OK ( 7.55 sec) O2-triplet-ADMMS.inp OK ( 55.15 sec) MD-1.inp OK ( 50.99 sec) H2-geo-ALL.inp OK ( 28.68 sec) MD-2-ALL.inp OK ( 37.03 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-admm-gapw (41 of 301) done in 274.93 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/xTB/regtest-4 H2O-32-xtb-ls-1.inp OK ( 4.31 sec) H2O-32-xtb-ls-2.inp OK ( 1.92 sec) H2O-32-xtb-ls-3.inp OK ( 2.08 sec) H2O-32-xtb-ls-4.inp OK ( 2.66 sec) H2O-32-xtb-ls-5.inp OK ( 2.65 sec) H2O-32-xtb-ls-6.inp OK ( 2.74 sec) H2O-32-xtb-ls-7.inp OK ( 2.58 sec) H2O-32-xtb-ls-8.inp OK ( 2.67 sec) H2O-xtb-tc2-1.inp OK ( 2.58 sec) H2O-xtb-tc2-2.inp OK ( 2.63 sec) H2O-32-xtb-trs4.inp OK ( 1.74 sec) H2O-32-xtb-trs4-dyn.inp OK ( 1.76 sec) h2o_vib.inp OK ( 5.15 sec) tmol.inp OK ( 1.87 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/xTB/regtest-4 (42 of 301) done in 37.34 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-xastdp He-LDA-extRI_XAS.inp OK ( 5.57 sec) Ne-LDA-e_range.inp OK ( 4.36 sec) H2O-B3LYP-full.inp OK ( 16.21 sec) H2O-B3LYP-full-restart.inp OK ( 2.98 sec) CO-PBE0.inp OK ( 11.45 sec) C2H2-PBE-ri_region.inp OK ( 20.14 sec) H2O-32-ot_solver.inp OK ( 41.62 sec) Ne-pbc-truncated.inp OK ( 8.56 sec) Ne-pbc-truncated-tc_metric.inp OK ( 11.06 sec) Ne-pbc-shortrange.inp OK ( 8.16 sec) Ne-pbc-shortrange-sr_metric.inp OK ( 10.26 sec) Ne-pbc-shortrange-ovlp_metric.inp OK ( 10.35 sec) SiH4-PBE0-admm-pseudo.inp OK ( 41.40 sec) CH3-PBE-uks.inp OK ( 37.96 sec) Ar-HF-2p-SOC-rcs.inp OK ( 7.29 sec) Ar-HF-2p-SOC-os.inp OK ( 8.56 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-xastdp (43 of 301) done in 245.91 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-elpa-2 H2O-elpa-redistribute.inp OK ( 1.73 sec) H2O-elpa-redistribute-forced.inp OK ( 1.80 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-elpa-2 (44 of 301) done in 3.53 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/xTB/regtest-stda water_xTB.inp OK ( 20.18 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/xTB/regtest-stda (45 of 301) done in 20.18 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-pod helium-pbe-3A.inp OK ( 28.55 sec) helium-pbe-4A.inp OK ( 35.30 sec) helium-pbe-5A.inp OK ( 28.60 sec) ethylene-pbe-4A.inp OK ( 31.93 sec) furane-pbe-4A.inp OK ( 89.42 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-pod (46 of 301) done in 213.79 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/xTB/regtest-debug ch2o_t01.inp OK ( 1.62 sec) ch2o_t02.inp OK ( 1.59 sec) ch2o_t03.inp OK ( 4.17 sec) ch2o_t04.inp OK ( 12.79 sec) ch2o_t05.inp OK ( 1.75 sec) ch2o_t06.inp OK ( 4.13 sec) ch2o_t07.inp OK ( 3.30 sec) ch2o_t08.inp OK ( 16.81 sec) ch3br_nonbond_2.inp OK ( 3.42 sec) ch3br_nonbond.inp OK ( 1.28 sec) ch3br_atprop_nonbond.inp OK ( 14.55 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/xTB/regtest-debug (47 of 301) done in 65.40 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/xTB/regtest-2 H2O-field-gopt.inp OK ( 4.70 sec) H2O-field-gopt-lsd.inp OK ( 7.33 sec) H2O-field.inp OK ( 28.15 sec) H2O-field-lsd.inp OK ( 2.44 sec) HF-field.inp OK ( 4.40 sec) HF-field-gopt.inp OK ( 2.96 sec) HF-field-debug.inp OK ( 22.02 sec) HF-dfilter-debug.inp OK ( 12.45 sec) HF-dfield-gopt.inp OK ( 5.19 sec) HF-dfield.inp OK ( 2.47 sec) HF-dfield-debug.inp OK ( 12.18 sec) HF-loc-field.inp OK ( 1.17 sec) HF-loc-field-gopt.inp OK ( 3.82 sec) HF-loc-field-debug.inp OK ( 4.22 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/xTB/regtest-2 (48 of 301) done in 113.48 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-cdft-5 He2H-noconstraint.inp OK ( 2.75 sec) He2H-cdft-state-1a.inp OK ( 4.82 sec) He2H-cdft-state-1b.inp OK ( 8.10 sec) He2H-cdft-state-2a.inp OK ( 8.14 sec) He2H-cdft-state-2b.inp OK ( 4.27 sec) He2H-mixed-cdft-1.inp OK ( 4.02 sec) He2H-mixed-cdft-2.inp OK ( 3.89 sec) He2H-mixed-cdft-3.inp OK ( 3.19 sec) He2H-mixed-cdft-4.inp OK ( 13.63 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-cdft-5 (49 of 301) done in 52.81 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/xTB/regtest-3 NdF3.inp OK ( 1.23 sec) h2o_rtp.inp OK ( 13.87 sec) h2o_emd.inp OK ( 8.62 sec) si8_wan.inp OK ( 6.09 sec) si_kp.inp OK ( 9.75 sec) tmol.inp OK ( 2.38 sec) ch2o.inp OK ( 1.26 sec) ch2o_print.inp OK ( 1.49 sec) ch2o_cube.inp OK ( 3.16 sec) ch2o_dens.inp OK ( 3.40 sec) ch2o_loc.inp OK ( 3.22 sec) ch2o_mos.inp OK ( 2.02 sec) si_print.inp OK ( 9.00 sec) si_band.inp OK ( 7.91 sec) H2O-geo-pdos.inp OK ( 1.36 sec) graphite-stm.inp OK ( 25.68 sec) si_dos.inp OK ( 7.89 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/xTB/regtest-3 (50 of 301) done in 108.32 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-tddfpt-4 <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-tddfpt-4 (51 of 301) done in 0.00 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/xTB/regtest-stda-force h2o_f12.inp OK ( 17.84 sec) h2o_f13.inp OK ( 17.22 sec) h2o_f14.inp OK ( 19.16 sec) h2o_f18.inp OK ( 22.53 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/xTB/regtest-stda-force (52 of 301) done in 76.75 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-stda CH2O_none.inp OK ( 23.49 sec) CH2O_s1.inp OK ( 22.67 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-stda (53 of 301) done in 46.16 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/xTB/regtest-1 ch2o.inp OK ( 3.32 sec) ch2o_geo.inp OK ( 1.45 sec) ch2o_lsd.inp OK ( 5.13 sec) ch2o_smear.inp OK ( 4.40 sec) tmol.inp OK ( 1.98 sec) h2.inp OK ( 1.54 sec) h2_kab.inp OK ( 1.76 sec) h2o-md.inp OK ( 26.02 sec) h2o_str.inp OK ( 9.60 sec) h2o-atprop.inp OK ( 29.00 sec) h2o-atprop0.inp OK ( 5.53 sec) si_geo.inp OK ( 9.79 sec) si_kp.inp OK ( 71.65 sec) h2o_dimer.inp OK ( 3.30 sec) ghost.inp OK ( 1.19 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/xTB/regtest-1 (54 of 301) done in 175.65 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-tddfpt-3 ch2o_t1.inp OK ( 16.04 sec) ch2o_t2.inp OK ( 15.75 sec) ch2o_t3.inp OK ( 22.05 sec) ch2o_t4.inp OK ( 14.53 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-tddfpt-3 (55 of 301) done in 68.37 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-almo-strong atomic-water.inp OK ( 29.93 sec) bn.inp OK ( 41.49 sec) BNH2-sheet.inp OK ( 49.15 sec) FH-chain.strong.inp OK ( 6.53 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-almo-strong (56 of 301) done in 127.10 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-cdft-diag He2-energy-diag.inp OK ( 5.17 sec) He2-cdft-diag-1.inp OK ( 5.90 sec) He2-cdft-diag-2.inp OK ( 6.36 sec) He2-mixed-cdft-diag-1.inp OK ( 3.51 sec) He2-mixed-cdft-diag-2.inp OK ( 3.54 sec) He2-mixed-cdft-diag-3.inp OK ( 3.56 sec) He2-mixed-cdft-diag-5.inp OK ( 3.46 sec) He2-mixed-cdft-diag-6.inp OK ( 3.60 sec) He2-mixed-cdft-diag-7.inp OK ( 3.34 sec) He2-cdft-alphabeta-diag-1.inp OK ( 5.46 sec) He2-cdft-alphabeta-diag-2.inp OK ( 5.39 sec) He2-mixed-cdft-alphabeta-diag-1.inp OK ( 3.54 sec) He2-cdft-alphabeta-diag-md-1.inp OK ( 31.96 sec) He2-cdft-alphabeta-diag-md-2.inp OK ( 29.13 sec) He2-cdft-alphabeta-diag-md-3.inp OK ( 38.61 sec) He2-cdft-alphabeta-diag-md-4.inp OK ( 35.57 sec) He2-cdft-alphabeta-diag-3.inp OK ( 20.11 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-cdft-diag (57 of 301) done in 208.23 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-tddfpt-force h2o_f01.inp OK ( 23.95 sec) h2o_f02.inp OK ( 22.94 sec) h2o_f03.inp OK ( 22.12 sec) h2o_f04.inp OK ( 17.13 sec) h2o_f05.inp OK ( 22.16 sec) h2o_f06.inp OK ( 27.52 sec) h2o_f07.inp OK ( 28.14 sec) h2o_f08.inp OK ( 18.70 sec) h2o_f09.inp OK ( 23.96 sec) h2o_f10.inp OK ( 25.37 sec) h2o_f10b.inp OK ( 32.12 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-tddfpt-force (58 of 301) done in 264.12 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-tddfpt-force-2 h2o_f11.inp OK ( 31.24 sec) h2o_f12.inp OK ( 23.71 sec) h2o_f13.inp OK ( 33.45 sec) h2o_f14.inp OK ( 45.82 sec) h2o_f15.inp OK ( 14.71 sec) h2o_f16.inp OK ( 16.56 sec) h2o_f17.inp OK ( 15.20 sec) h2o_f18.inp OK ( 25.00 sec) h2o_f19.inp OK ( 35.65 sec) h2o_f20.inp OK ( 20.29 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-tddfpt-force-2 (59 of 301) done in 261.62 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-mp2-stress H2O_stress_an.inp OK ( 9.53 sec) H2O_stress_numdiag_mme.inp OK ( 12.86 sec) H2_stress_num.inp OK ( 12.14 sec) H2_stress_num_mme.inp OK ( 13.56 sec) CH3_stress_an.inp OK ( 27.79 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-mp2-stress (60 of 301) done in 75.89 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp OK ( 18.10 sec) ch2o_pbe_rks_t_tddfpt.inp OK ( 17.06 sec) ch2o_pbe0_rks_s_tddfpt.inp OK ( 20.50 sec) ch2o_pbe0_rks_t_tddfpt.inp OK ( 15.11 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp OK ( 23.01 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp OK ( 20.63 sec) no_pbe_uks_d_tddfpt.inp OK ( 19.80 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-tddfpt-2 (61 of 301) done in 134.23 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-tddfpt-force-3 h2o_f21.inp OK ( 21.74 sec) h2o_f22.inp OK ( 20.23 sec) h2o_f23.inp OK ( 39.31 sec) h2o_f24.inp OK ( 38.23 sec) h2o_f26.inp OK ( 30.98 sec) h2o_f27.inp OK ( 39.19 sec) h2o_f28.inp OK ( 31.36 sec) h2o_f29.inp OK ( 15.94 sec) h2o_f30.inp OK ( 30.55 sec) h2o_f31.inp OK ( 28.62 sec) h2o_f32.inp OK ( 24.09 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-tddfpt-force-3 (62 of 301) done in 320.25 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-debug-5 h2o_dip12.inp OK ( 8.85 sec) h2o_dip13.inp OK ( 12.40 sec) h2o_dip13b.inp OK ( 14.95 sec) h2o_dip13c.inp OK ( 14.25 sec) h2o_dip14.inp OK ( 20.27 sec) h2o_dip15.inp OK ( 17.03 sec) h2o_dip15b.inp OK ( 15.26 sec) h2o_dip16.inp OK ( 9.35 sec) h2o_dip16b.inp OK ( 18.05 sec) h2o_dip17.inp OK ( 14.92 sec) h2o_dip18.inp OK ( 9.85 sec) h2o_dip19.inp OK ( 21.34 sec) h2o_dip20.inp OK ( 10.61 sec) h2o_dip21.inp OK ( 8.97 sec) h2o_dip22.inp OK ( 14.07 sec) h2o_dip23.inp OK ( 11.21 sec) h2o_dip24.inp OK ( 13.47 sec) h2o_dip25.inp OK ( 10.16 sec) h2o_dip26.inp OK ( 31.15 sec) h2o_dip27.inp OK ( 24.06 sec) h2o_dip28.inp OK ( 31.72 sec) h2o_dip32.inp OK ( 20.04 sec) h2o_dip35.inp OK ( 12.35 sec) h2o_dip36.inp OK ( 20.22 sec) h2o_dip37.inp OK ( 16.50 sec) h2o_dip38.inp OK ( 38.77 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-debug-5 (63 of 301) done in 439.82 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-ri-rpa RI_RPA_H2O.inp OK ( 15.94 sec) RI_RPA_H2O_overlap_metric.inp OK ( 15.24 sec) RI_RPA_CH3.inp OK ( 20.32 sec) RI_RPA_H2O_SYRK.inp OK ( 16.79 sec) RI_RPA_minimax_H_atom.inp OK ( 8.19 sec) RI_RPA_H2O_minimax.inp OK ( 16.80 sec) RI_RPA_H2O_PBE0.inp OK ( 17.57 sec) RI_RPA_H2O_PBE0_ADMM1.inp OK ( 22.64 sec) RI_RPA_H2O_Obara_Saika.inp OK ( 8.56 sec) RI_RPA_H2O_svd.inp OK ( 16.42 sec) RI_RPA_H2O_overlap_metric_svd.inp OK ( 14.59 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-ri-rpa (64 of 301) done in 173.07 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-embed H2O_H2_pbe.inp OK ( 45.71 sec) H2O_H2_pbe_mp2.inp OK ( 60.41 sec) H2O_H2_pbe_rpa_restart.inp OK ( 16.20 sec) H4_H8_pbe_pbe0_const_pot.inp OK ( 101.06 sec) H_H_pbe_pbe0_triplet.inp OK ( 19.91 sec) H_H_pbe_pbe0_triplet_restart.inp OK ( 20.86 sec) H_H_pbe_pbe0_singlet_roks.inp OK ( 38.41 sec) H2O_H2_pbe_grid.inp OK ( 49.02 sec) H_H_pbe_pbe0_triplet_grid.inp OK ( 18.40 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp OK ( 16.95 sec) H_H_given_embed.inp OK ( 6.96 sec) H2O_H2_pbe_baerends_uks.inp OK ( 72.39 sec) H2O_H2_pbe_FAB.inp OK ( 50.80 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-embed (65 of 301) done in 517.07 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-kg H2_MD.inp OK ( 29.90 sec) H2_MD-2.inp OK ( 25.67 sec) H2_MD-3.inp OK ( 16.29 sec) H2-libxc.inp OK ( 2.43 sec) H2-libxc-ot.inp OK ( 6.46 sec) H2-libxc-diag.inp OK ( 3.84 sec) geo-phase-1.inp OK ( 36.90 sec) geo-phase-2.inp OK ( 1.14 sec) H2_KG-1.inp OK ( 2.49 sec) H2_KG-2.inp OK ( 8.18 sec) H2_H2O-xcLC.inp OK ( 3.85 sec) H2_H2O-xcLLP.inp OK ( 4.02 sec) H2_H2O-xcPW86.inp OK ( 3.72 sec) H2_H2O-xcPW91.inp OK ( 3.88 sec) H2_H2O-xcT92.inp OK ( 4.00 sec) H2_H2O_ks.inp OK ( 9.75 sec) H2_H2O_lsks.inp OK ( 7.56 sec) H2-none.inp OK ( 5.42 sec) H2_H2O-vdW.inp OK ( 3.88 sec) H2_H2O-lri.inp OK ( 14.28 sec) H2_H2O-kglri.inp OK ( 15.24 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-kg (66 of 301) done in 208.90 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/xTB/regtest-5 AdeThyvdW.inp OK ( 85.37 sec) ice.inp OK ( 25.82 sec) ice2.inp OK ( 64.25 sec) Ru_geo.inp OK ( 50.03 sec) ef_stress1.inp OK ( 78.35 sec) ef_stress2.inp OK ( 8.74 sec) ef_stress3.inp OK ( 94.54 sec) ef_stress4.inp OK ( 10.46 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/xTB/regtest-5 (67 of 301) done in 417.56 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-ec H2_H2O-xcLLP_ec.inp OK ( 4.42 sec) H2_H2O_ec.inp OK ( 10.53 sec) H2_H2O_ecprim.inp OK ( 7.11 sec) 2H2O_ecmao.inp OK ( 24.73 sec) 2H2O_ecmao2.inp OK ( 11.96 sec) HF_ec_dipole.inp OK ( 12.88 sec) HF_ec_field.inp OK ( 13.29 sec) H2O_ec_trs4.inp OK ( 5.33 sec) N2_ec_tc2.inp OK ( 6.29 sec) H2O_ec_sign.inp OK ( 5.29 sec) H2O_ec_otdiag_gs.inp OK ( 4.23 sec) H2O_ec_otdiag_atomic.inp OK ( 4.52 sec) N2_ec.inp OK ( 7.82 sec) H2O_ec.inp OK ( 6.98 sec) H2_H2O_KSKGeH_AO_grad.inp OK ( 18.74 sec) H2_H2O_KSKGeH_MO_grad.inp OK ( 17.24 sec) H2_H2O_LSKGaH_AO_grad.inp OK ( 3.31 sec) H2_H2O_LSKGaH_MO_grad.inp OK ( 2.91 sec) H2_H2O_KSKGeH_AO_an.inp OK ( 10.10 sec) H2_H2O_KSKGeH_MO_an.inp OK ( 36.73 sec) H2_H2O_LSKGaH_AO_an.inp OK ( 5.22 sec) H2_H2O_LSKGaH_MO_an.inp OK ( 4.62 sec) H2O_KSH_MO_an.inp OK ( 1.87 sec) H2O_KSH_AO_numdiag.inp OK ( 7.29 sec) N2_ec-hfx.inp OK ( 12.10 sec) N2_ec-hfx-admm.inp OK ( 14.27 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-ec (68 of 301) done in 259.79 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/Pimd/regtest-1 h2o_pint_fist_nose.inp OK ( 1.19 sec) h2o_pint_fist_nose_restart.inp OK ( 1.24 sec) h2o_pint_qs_nve.inp OK ( 19.36 sec) h2o_pint_qs_nose.inp OK ( 18.98 sec) h2o_pint_qs_nose_restart.inp OK ( 19.91 sec) h2o_pint_exact_harm.inp OK ( 1.18 sec) h2o_pint_rpmd.inp OK ( 1.14 sec) h2o_pint_constraints_nose.inp OK ( 1.07 sec) h2o_pint_constraints_exact.inp OK ( 1.11 sec) h2o_pint_beadwise_constraints_exact.inp OK ( 1.01 sec) he32_only.inp OK ( 57.61 sec) he32_only_restart.inp OK ( 80.73 sec) water-in-helium.inp OK ( 57.19 sec) water-in-helium-restart.inp OK ( 80.00 sec) water-in-helium-lastforce.inp OK ( 55.65 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/Pimd/regtest-1 (69 of 301) done in 397.36 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-ec-force N2_t01.inp OK ( 13.62 sec) N2_t02.inp OK ( 24.04 sec) N2_t03.inp OK ( 23.56 sec) N2_t04.inp OK ( 11.77 sec) N2_t05.inp OK ( 22.27 sec) N2_t06.inp OK ( 28.03 sec) N2_t07.inp OK ( 11.57 sec) N2_t08.inp OK ( 9.27 sec) N2_t08b.inp OK ( 9.86 sec) N2_t09.inp OK ( 12.27 sec) N2_t10.inp OK ( 16.83 sec) N2_t11.inp OK ( 23.87 sec) N2_t12.inp OK ( 22.68 sec) N2_t13.inp OK ( 22.47 sec) N2_t14.inp OK ( 23.94 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-ec-force (70 of 301) done in 276.06 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-p-efield H2O-field-gopt.inp OK ( 6.67 sec) H2O-field-gopt-lsd.inp OK ( 10.49 sec) H2O-field.inp OK ( 2.40 sec) H2O-field-lsd.inp OK ( 3.47 sec) HF-field.inp OK ( 13.03 sec) HF-field-gopt.inp OK ( 34.13 sec) HF-field-debug.inp OK ( 61.86 sec) HF-dfilter-debug.inp OK ( 38.83 sec) HF-dfield-gopt.inp OK ( 25.61 sec) HF-dfield.inp OK ( 13.01 sec) HF-dfield-debug.inp OK ( 59.02 sec) HF-loc-field.inp OK ( 13.92 sec) HF-loc-field-gopt.inp OK ( 38.47 sec) HF-loc-field-debug.inp OK ( 31.44 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-p-efield (71 of 301) done in 352.35 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/Pimd/regtest-2 water-micro-helium.inp OK ( 52.27 sec) water-micro-helium-therminit.inp OK ( 51.99 sec) w512_pint_nose.inp OK ( 16.72 sec) w512_pint_gle.inp OK ( 17.85 sec) w512_pint_pile.inp OK ( 21.08 sec) w512_pint_piglet.inp OK ( 53.03 sec) w512_pint_qtb_fp0.inp OK ( 23.01 sec) w512_pint_qtb_fp1.inp OK ( 21.76 sec) w512_pint_qtb_fp1-1.restart OK ( 23.89 sec) centroid_velocity_init.inp OK ( 1.62 sec) he32_density.inp OK ( 10.66 sec) he32_only_worm.inp OK ( 29.89 sec) he32_only_worm_restart.inp OK ( 33.89 sec) water-in-helium-worm.inp OK ( 30.20 sec) water-in-helium-striding.inp OK ( 30.30 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/Pimd/regtest-2 (72 of 301) done in 418.16 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/DFTB/regtest-scc ch2o-1.inp OK ( 1.47 sec) ch2o-2.inp OK ( 1.19 sec) ch2o-3.inp OK ( 1.77 sec) H+.inp OK ( 2.13 sec) ch2o-4.inp OK ( 1.88 sec) ch2o-5.inp OK ( 3.83 sec) ch2o.inp OK ( 1.18 sec) ch2o-r.inp OK ( 1.03 sec) ch2o-p.inp OK ( 1.10 sec) co.inp OK ( 1.05 sec) h2o-1.inp OK ( 5.51 sec) h2o-2.inp OK ( 4.32 sec) h2o-3.inp OK ( 5.53 sec) h2o-4.inp OK ( 5.51 sec) h2o.inp OK ( 2.85 sec) h2o_hb_corr.inp OK ( 5.54 sec) ch2o-ot1.inp OK ( 1.35 sec) ch2o-ot2.inp OK ( 1.26 sec) ch2o-ot3.inp OK ( 1.39 sec) ch2o-ot4.inp OK ( 1.25 sec) ch2o-ot6.inp OK ( 1.16 sec) h2o-5.inp OK ( 6.40 sec) test-lsd.inp OK ( 3.03 sec) fa_atprop.inp OK ( 1.40 sec) fa2_atprop.inp OK ( 1.07 sec) h2o_atprop.inp OK ( 14.47 sec) h2o_md.inp OK ( 9.73 sec) h2o_emd.inp OK ( 7.34 sec) h2o_rtp.inp OK ( 3.34 sec) c2h2_emd_mix.inp OK ( 9.57 sec) h2o_hb_corr_1.inp OK ( 5.48 sec) h2o_hb_corr_2.inp OK ( 5.58 sec) h2o_disp1.inp OK ( 3.42 sec) h2o_disp2.inp OK ( 3.51 sec) h2o_disp3.inp OK ( 12.25 sec) h2o-6.inp OK ( 16.80 sec) h2o-7.inp OK ( 18.97 sec) h2o-atprop1.inp OK ( 23.98 sec) h2o-atprop2.inp OK ( 23.74 sec) h2o-atprop3.inp OK ( 11.88 sec) c_kp1.inp OK ( 28.14 sec) c_kp2.inp OK ( 20.97 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/DFTB/regtest-scc (73 of 301) done in 283.36 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-ls-rtp H2O-ls-emd.inp OK ( 10.67 sec) H2O-ls-emd-ewindow.inp OK ( 7.66 sec) H2O-ls-emd-ngs.inp OK ( 4.52 sec) H2O-ls-rtp-bch.inp OK ( 4.99 sec) H2O-ls-rtp.inp OK ( 7.85 sec) H2O-ls-rtp-scf-restart.inp OK ( 2.66 sec) H2O-ls-emd-scf-restart.inp OK ( 3.56 sec) H2O-ls-emd-mcweeny.inp OK ( 9.58 sec) H2O-ls-emd-mcweeny-rt-restart.inp OK ( 3.85 sec) emd-KG.inp OK ( 6.39 sec) H2plus-ls-rtp.inp OK ( 5.91 sec) H2plus-ls-rtp2.inp OK ( 5.71 sec) H2O-ls-emd-mixing.inp OK ( 17.69 sec) Ar_mixed_aa_planar-rtp-osc-field.inp OK ( 111.39 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-ls-rtp (74 of 301) done in 202.44 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/DFTB/regtest-scc-2 base1.inp OK ( 2.92 sec) base2.inp OK ( 21.26 sec) base3.inp OK ( 40.75 sec) str1.inp OK ( 18.57 sec) str2.inp OK ( 108.49 sec) str3.inp OK ( 110.49 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/DFTB/regtest-scc-2 (75 of 301) done in 302.49 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-pao-2 H2O_ref.inp OK ( 4.01 sec) H2O_pao_exp.inp OK ( 23.59 sec) H2O_pao_fock.inp OK ( 53.15 sec) H2O_pao_rotinv.inp OK ( 124.88 sec) H2O_pao_eq_prim.inp OK ( 2.48 sec) H2O_pao_gth.inp OK ( 54.66 sec) H2O_pao_exp_cluster.inp OK ( 2.74 sec) H2O_pao_exp_cluster_sp.inp OK ( 2.35 sec) H2O_pao_exp_sp.inp OK ( 2.44 sec) H2O_pao_exp_cluster_MD.inp OK ( 49.07 sec) H2O_pao_exp_hybrid.inp OK ( 9.95 sec) H2O_pao_fock_hybrid.inp OK ( 16.58 sec) H2O_pao_rotinv_hybrid.inp OK ( 44.25 sec) H2O_pao_gth_hybrid.inp OK ( 6.44 sec) H2O_ref2.inp OK ( 4.25 sec) H2O_pao_rotinv_restart.inp OK ( 3.85 sec) H2O_pao_check_grad.inp OK ( 28.36 sec) H2O_pao_mixing.inp OK ( 32.14 sec) H2O_pao_minimal.inp OK ( 4.89 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-pao-2 (76 of 301) done in 470.10 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-rel h2o-1.inp OK ( 13.51 sec) h2o-2.inp OK ( 13.33 sec) h2o-3.inp OK ( 46.01 sec) h2o-4.inp OK ( 49.07 sec) h2o-5.inp OK ( 39.51 sec) Hg_rel.inp OK ( 109.16 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-rel (77 of 301) done in 270.60 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-gpw-4 H2O-5.inp OK ( 3.40 sec) H2O-6.inp OK ( 1.94 sec) H2-geo-1.inp OK ( 2.91 sec) H2-geo-2.inp OK ( 7.32 sec) H2-geo-3.inp OK ( 6.51 sec) H2-geo-4.inp OK ( 16.32 sec) H2-geo-5.inp OK ( 36.53 sec) Cu.inp OK ( 5.01 sec) H2O-debug-1.inp OK ( 7.94 sec) H2O-debug-2.inp OK ( 3.90 sec) H2O-debug-3.inp OK ( 2.68 sec) H2O-debug-4.inp OK ( 3.00 sec) H2O-debug-5.inp OK ( 14.07 sec) H2O-debug-6.inp OK ( 24.93 sec) H2O-debug-7.inp OK ( 22.00 sec) C2H4-meta.inp OK ( 3.39 sec) test-pdb.inp OK ( 7.60 sec) H2O+SC.inp OK ( 4.97 sec) spin_restraint.inp OK ( 6.94 sec) H2O-meta_g.inp OK ( 11.94 sec) H2O-meta_hydro.inp OK ( 12.87 sec) H2O-7.inp OK ( 4.70 sec) H2O_wavelet_free.inp OK ( 3.85 sec) H2O_wavelet_free2.inp OK ( 4.04 sec) H2O_wavelet_XZ.inp OK ( 3.26 sec) NO2-EFG-1.inp OK ( 3.09 sec) H2O-8.inp OK ( 3.08 sec) H2O-9.inp OK ( 15.10 sec) H.inp OK ( 2.97 sec) basis_none_1.inp OK ( 26.45 sec) basis_none_2.inp OK ( 19.93 sec) cell-1.inp OK ( 2.89 sec) cell-2.inp OK ( 2.82 sec) He3_multi_ddapc.inp OK ( 4.10 sec) N.inp OK ( 2.77 sec) N_notfixedMM.inp OK ( 2.52 sec) h2o-otdiag.inp OK ( 6.96 sec) h2o-diag.inp OK ( 1.78 sec) h2o-diag-sub.inp OK ( 3.12 sec) h2o-otdiag-lsd.inp OK ( 7.82 sec) H2O-extpot.inp OK ( 8.95 sec) H-extpot.inp OK ( 3.54 sec) H2O-analytic_vee.inp OK ( 12.02 sec) H2O-read_cube.inp OK ( 7.14 sec) 2H2O_meta_welltemp.inp OK ( 7.63 sec) ND3_meta_welltemp.inp OK ( 4.50 sec) H2O-gapw.inp OK ( 5.32 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-gpw-4 (78 of 301) done in 376.53 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp OK ( 153.82 sec) tyrosine_NVT.inp OK ( 34.25 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QMMM/SE/regtest-force-mixing (79 of 301) done in 188.07 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-gpw-2-3 hcn_ts.inp OK ( 11.79 sec) hcn_ts_r.inp OK ( 11.50 sec) hcn_ts_kdimer.inp OK ( 10.06 sec) hcn_ts_fix_e.inp OK ( 22.38 sec) hcn_ts_fix_x.inp OK ( 22.98 sec) hcn_ts_fix_y.inp OK ( 22.26 sec) hcn_ts_fix_z.inp OK ( 21.63 sec) hcn_md.inp OK ( 14.01 sec) hcn_meta_coord.inp OK ( 16.08 sec) hcn_meta_chaincoord.inp OK ( 16.48 sec) hcn_meta_chaincoord_kind.inp OK ( 16.31 sec) H2O_meta_pop.inp OK ( 16.06 sec) H2O_meta_langevin.inp OK ( 18.66 sec) Au13ico_mtd.inp OK ( 79.13 sec) Au12_rmsd_AB_mtd.inp OK ( 55.38 sec) Au12_rmsd_A_mtd.inp OK ( 56.95 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-gpw-2-3 (80 of 301) done in 411.63 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp OK ( 17.29 sec) CH4-ADMMS-stress-tensor-numerical.inp OK ( 103.00 sec) H2O-ADMMP-OPTX.inp OK ( 6.64 sec) H2O-ADMMS.inp OK ( 8.56 sec) H2O-ADMMQ_debug_forces.inp OK ( 57.60 sec) O2-triplett-ADMMP-debug_forces.inp OK ( 77.41 sec) O2-triplett-ADMMS.inp OK ( 15.48 sec) H2O-ADMMS-OPTX.inp OK ( 8.23 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-admm-qps (81 of 301) done in 294.20 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-plus_u H2O-rks-diag.inp OK ( 5.70 sec) H2O-rks-otcg.inp OK ( 7.07 sec) H2O-uks-diag.inp OK ( 5.48 sec) H2O-uks-otcg.inp OK ( 10.58 sec) H2O-rks-diag-mulliken.inp OK ( 5.95 sec) H2O-rks-otcg-mulliken.inp OK ( 13.32 sec) H2O-uks-diag-mulliken.inp OK ( 6.90 sec) H2O-uks-otcg-mulliken.inp OK ( 23.78 sec) H2O-rks-diag-lowdin.inp OK ( 3.15 sec) H2O-rks-otcg-lowdin.inp OK ( 1.72 sec) H2O-uks-diag-lowdin.inp OK ( 3.97 sec) H2O-uks-otcg-lowdin.inp OK ( 4.29 sec) H2O-rks-u_ramping.inp OK ( 15.60 sec) H2O-uks-u_ramping.inp OK ( 24.44 sec) H2O-rks-u_ramping_reset.inp OK ( 20.58 sec) H2O-uks-u_ramping_reset.inp OK ( 33.18 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-plus_u (82 of 301) done in 185.70 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-hfx H2O-hfx-1.inp OK ( 5.71 sec) H2O-hfx-2.inp OK ( 6.04 sec) H2O-hfx-3.inp OK ( 5.84 sec) CH-hfx-md.inp OK ( 15.21 sec) CH-hfx-md-2.inp OK ( 13.13 sec) H2O_pw.inp OK ( 8.62 sec) H2O_pw_a.inp OK ( 8.43 sec) H2O_pw_b.inp OK ( 8.11 sec) 4H2O-disk.inp OK ( 18.90 sec) 4H2O-mix-disk-ram.inp OK ( 18.04 sec) 4H2O-mix-disk-ram-on-the-fly.inp OK ( 46.99 sec) H2O-hfx-emd.inp OK ( 44.89 sec) H2O-hfx-emd-restart.inp OK ( 33.03 sec) H2O-hfx-emd-ngs.inp OK ( 35.26 sec) H2O-hfx-atprop.inp OK ( 4.96 sec) H2O-hfx-ls-emd.inp OK ( 31.71 sec) H2O-hfx-ls-rtp.inp OK ( 13.04 sec) H2O-hfx-ls-rtp-bch.inp OK ( 12.32 sec) H2O-hfx-ls-emd-bch.inp OK ( 27.46 sec) H2O-hfx-ls-emd-ngs.inp OK ( 36.51 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-hfx (83 of 301) done in 394.20 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp OK ( 34.85 sec) Ar_mixed_planar.inp OK ( 30.95 sec) Ar_mixed_aa_planar-ns_cell.inp OK ( 5.97 sec) Ar_spatial_dep_dielec.inp OK ( 25.43 sec) Ar_mixed_aa_planar-osc-field.inp OK ( 66.09 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-ps-implicit-1-3 (84 of 301) done in 163.29 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/Fist/regtest-7-1 uo2_shell_nve.inp OK ( 4.46 sec) uo2_shell_nve_r.inp OK ( 4.81 sec) uo2_shell_nvt.inp OK ( 4.78 sec) uo2_shell_nvt_res.inp OK ( 7.33 sec) uo2_shell_nvt_res_2.inp OK ( 6.66 sec) uo2_shell_npti_b.inp OK ( 4.96 sec) uo2_shell_npti.inp OK ( 5.36 sec) uo2_shell_npt300.inp OK ( 5.24 sec) uo2_shell_npt_msd.inp OK ( 1.07 sec) uo2_nvt-1.inp OK ( 1.39 sec) uo2_nvt.inp OK ( 1.38 sec) uo2_nvt_0.inp OK ( 2.71 sec) uo2_nvt_1.inp OK ( 1.41 sec) uo2_nvt_2.inp OK ( 2.55 sec) uo2_nvt_3.inp OK ( 2.67 sec) uo2_nvt_4.inp OK ( 2.54 sec) uo2_shell_nvt_shnose.inp OK ( 4.96 sec) uo2_shell_nvt_shnose_r.inp OK ( 4.77 sec) uo2_shell_nvt_shnose_b.inp OK ( 5.37 sec) uo2_shell_nvt_shnose_c.inp OK ( 4.83 sec) uo2_shell_nvt_shnosemass.inp OK ( 5.20 sec) uo2_shell_nvt_shnosemass_r.inp OK ( 5.40 sec) uo2_shell_nve_shnose.inp OK ( 7.14 sec) uo2_shell_nvt_tkind.inp OK ( 4.63 sec) uo2_shell_nvt_tkind_1.inp OK ( 4.75 sec) uo2_shell_nvt_shCSVR.inp OK ( 4.91 sec) uo2_shell_nvt_shCSVR_NOSE.inp OK ( 4.91 sec) uo2_shell_nvt_shCSVR_R.inp OK ( 4.88 sec) uo2_shell_npe_1.inp OK ( 5.30 sec) uo2_shell_npe_2.inp OK ( 5.14 sec) uo2_shell_npe_2res.inp OK ( 5.40 sec) uo2_shell_npe_3.inp OK ( 5.36 sec) uo2_shell_npe_4.inp OK ( 5.42 sec) uo2_shell_npe_5.inp OK ( 5.35 sec) uo2_shell_npe_6.inp OK ( 5.32 sec) uo2_shell_nve_vdt.inp OK ( 10.16 sec) uo2_shell_nve_vdt_r.inp OK ( 10.11 sec) uo2_shell_npt_vdt.inp OK ( 11.34 sec) uo2_shell_npt_vdt_2.inp OK ( 11.32 sec) uo2_shell_nve_dsc.inp OK ( 8.64 sec) uo2_shell_npt_dsc.inp OK ( 19.87 sec) uo2_shell_nve_zbl.inp OK ( 8.14 sec) uo2_shell_nve_cascade.inp OK ( 7.81 sec) UO2-4x4x4-core-forces.inp OK ( 4.85 sec) UO2-4x4x4-core-shell-debug.inp OK ( 6.38 sec) UO2-4x4x4-shell-forces.inp OK ( 5.30 sec) UO2-4x4x4-autofit.inp OK ( 5.69 sec) UO2-2x2x2-conn_user.inp OK ( 1.28 sec) UO2-2x2x2-conn_user_nvt.inp OK ( 1.43 sec) UO2-2x2x2-coord-0.inp OK ( 1.34 sec) UO2-2x2x2-coord-1.inp OK ( 1.30 sec) UO2-2x2x2-coord-2.inp OK ( 1.31 sec) UO2-2x2x2-coord-3.inp OK ( 1.35 sec) UO2-2x2x2-coord-scaled-1.inp OK ( 1.24 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/Fist/regtest-7-1 (85 of 301) done in 277.18 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-ot C2H4-init.inp OK ( 1.91 sec) C2H4.inp OK ( 6.17 sec) He2_ddapc_constraint.inp OK ( 6.47 sec) He2_ddapc_constraint-2.inp OK ( 6.96 sec) He2_ddapc_constraint-3.inp OK ( 8.62 sec) He2_none.inp OK ( 3.43 sec) He2_none_full_all.inp OK ( 7.76 sec) He2_none_full_single.inp OK ( 7.01 sec) He2_none_full_inverse.inp OK ( 7.55 sec) He2_lumos.inp OK ( 18.03 sec) H2O-geo-ot-evals.inp OK ( 3.53 sec) H2O-geo-ot-mols.inp OK ( 5.83 sec) H2O-geo-ot-pdos.inp OK ( 10.50 sec) H2O-geo-pdos.inp OK ( 8.87 sec) H2O-geo-pdos_comp.inp OK ( 13.86 sec) H2O-geo-ot-pdos-lumo-comp.inp OK ( 15.64 sec) H2O-geo-pdos_comp_list.inp OK ( 13.89 sec) H2O-geo-ot-lumo-all.inp OK ( 8.90 sec) sic_ddapc_rt.inp OK ( 4.75 sec) He2_ddapc_constraint-4.inp OK ( 6.76 sec) H2-BECKE-MD.inp OK ( 32.51 sec) H2-diffBECKE-ET_coupling.inp OK ( 18.34 sec) sic_energy.inp OK ( 2.15 sec) C2H4-elf.inp OK ( 4.45 sec) He_a_xyz.inp OK ( 1.44 sec) He_a_xz.inp OK ( 1.39 sec) He_a_yz.inp OK ( 1.46 sec) He_a_xy.inp OK ( 1.53 sec) He_a_x.inp OK ( 1.47 sec) He_a_y.inp OK ( 1.42 sec) He_a_z.inp OK ( 1.43 sec) H2O-geo-dos-1.inp OK ( 8.87 sec) H2O-geo-dos-2.inp OK ( 9.27 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-ot (86 of 301) done in 252.18 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp OK ( 64.59 sec) H2O_mixed_periodic_planar.inp OK ( 72.13 sec) H2O_spatial_rho_dep_dielec.inp OK ( 40.28 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-ps-implicit-2-2 (87 of 301) done in 177.00 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-mp2-grad H2O_grad_mme.inp OK ( 35.76 sec) H2O_grad_gpw.inp OK ( 28.93 sec) H2_H2_no_freeHFX.inp OK ( 11.35 sec) O2_dyn.inp OK ( 13.46 sec) O2_dyn_mme.inp OK ( 29.13 sec) CH_dyn_screen.inp OK ( 21.79 sec) MOM_MP2_geoopt.inp OK ( 19.16 sec) H2O_MD_mme.inp OK ( 26.05 sec) H2_MP2_debug.inp OK ( 32.63 sec) H2O_grad_ri-hfx.inp OK ( 19.22 sec) O2_dyn_ri-hfx.inp OK ( 22.36 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-mp2-grad (88 of 301) done in 259.82 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-pao-1 H2_ref.inp OK ( 3.17 sec) H2_pao_exp.inp OK ( 32.74 sec) H2_pao_fock.inp OK ( 29.74 sec) H2_pao_rotinv.inp OK ( 9.01 sec) H2_pao_gth.inp OK ( 19.33 sec) H2_pao_MD.inp OK ( 13.08 sec) H2_pao_exp_checkgrad.inp OK ( 5.29 sec) H2_pao_fock_checkgrad.inp OK ( 9.09 sec) H2_pao_rotinv_checkgrad.inp OK ( 6.16 sec) H2_pao_gth_checkgrad.inp OK ( 17.54 sec) H2_pao_fock_checkforces.inp OK ( 9.50 sec) H2_pao_rotinv_checkforces.inp OK ( 9.08 sec) H2O_hybrid_ML.inp OK ( 4.52 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-pao-1 (89 of 301) done in 168.27 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-gpw-3 H+.inp OK ( 2.18 sec) H+.TI.inp OK ( 2.15 sec) He2H-.inp OK ( 1.92 sec) H+-bloechl.inp OK ( 1.80 sec) He2H-bloechl-md.inp OK ( 2.93 sec) He2H-bloechl.inp OK ( 1.86 sec) H2O-bloechl.inp OK ( 7.19 sec) H2O-bloechl-Spl.inp OK ( 7.71 sec) H2O-bloechl-restraint.inp OK ( 8.48 sec) CN.inp OK ( 2.13 sec) rsgrid-dist-1.inp OK ( 9.98 sec) 2H2O_bsse.inp OK ( 3.95 sec) 2H2O_bsse_r.inp OK ( 3.08 sec) 3H2O_bsse.inp OK ( 6.67 sec) 3H2O_bsse_multi_LIST.inp OK ( 6.47 sec) OH-H2O-bsse.inp OK ( 16.10 sec) H2O-langevin-1.inp OK ( 3.45 sec) H2O-langevin-2.inp OK ( 2.65 sec) H2O-ref-1.inp OK ( 4.33 sec) H2O-ref-2.inp OK ( 3.00 sec) H2O-ata.inp OK ( 3.23 sec) CN-lowdin.inp OK ( 2.13 sec) H-ROKS.inp OK ( 2.35 sec) N-ROKS.inp OK ( 2.76 sec) O2-ROKS.inp OK ( 7.28 sec) H+solv1.inp OK ( 6.50 sec) H2O-solv.inp OK ( 6.12 sec) H2O-solv2.inp OK ( 6.29 sec) H2O-xc_none.inp OK ( 4.91 sec) dynamics.inp OK ( 2.14 sec) CH3OH.inp OK ( 2.30 sec) rsgrid-dist-2.inp OK ( 7.31 sec) rsgrid-dist-3.inp OK ( 7.02 sec) dynamics-2.inp OK ( 6.44 sec) ghost_overlap.inp OK ( 4.29 sec) ghost_overlap_vdw.inp OK ( 4.53 sec) NO2-mulliken.inp OK ( 6.33 sec) NO2-lowdin.inp OK ( 6.46 sec) O2-UKS-GPW-relax_multip.inp OK ( 2.78 sec) H2O-UKS-GPW-relax_multip.inp OK ( 12.44 sec) O2-UKS-OTdiag-relax_multip.inp OK ( 39.57 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-gpw-3 (90 of 301) done in 241.21 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/ATOM/regtest-pseudo C-HF-q4.inp OK ( 29.47 sec) C-HF-q4-semi.inp OK ( 20.93 sec) C-rsPBE-q4-semi.inp OK ( 28.02 sec) C-rsPBE-q4-num.inp OK ( 10.02 sec) C-rsPBE-q4-num-herm.inp OK ( 7.61 sec) H-B3LYP-q1.inp OK ( 25.63 sec) O-B97-q6.inp OK ( 35.67 sec) O-PBE0-q6.inp OK ( 15.18 sec) O_KG.inp OK ( 1.17 sec) C_nlcc_1.inp OK ( 1.26 sec) C_nlcc_2.inp OK ( 3.13 sec) C_nlcc_3.inp OK ( 43.06 sec) C_nlcc_4.inp OK ( 152.48 sec) upf1.inp OK ( 1.77 sec) upf2.inp OK ( 1.76 sec) ecp1.inp OK ( 1.27 sec) ecp2.inp OK ( 1.15 sec) ecp3.inp OK ( 1.18 sec) C_basis1.inp OK ( 1.35 sec) C_basis2.inp OK ( 0.89 sec) C_basis3.inp OK ( 1.32 sec) C_grb.inp OK ( 3.05 sec) C_grb2.inp OK ( 2.90 sec) Li_NLCC.inp OK ( 11.50 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/ATOM/regtest-pseudo (91 of 301) done in 401.75 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QMMM/QS/regtest-1 Ar-qmmm.inp OK ( 1.93 sec) H2O-qmmm-gauss-1.inp OK ( 16.19 sec) H2O-qmmm-gauss-2.inp OK ( 2.87 sec) H2O-qmmm-gauss-3.inp OK ( 3.27 sec) H2O-qmmm-gauss-4.inp OK ( 5.56 sec) H2O-qmmm-gauss-5.inp OK ( 2.80 sec) H2O-qmmm-gauss-6.inp OK ( 2.84 sec) H2O-qmmm-gauss-7.inp OK ( 2.72 sec) H2O-qmmm-gauss-8.inp OK ( 2.70 sec) H2O-qmmm-gauss-9.inp OK ( 2.59 sec) H2O-qmmm-gauss-10.inp OK ( 2.32 sec) H2O-qmmm-gauss-11.inp OK ( 3.40 sec) H2O-qmmm-gauss-12.inp OK ( 3.09 sec) H2O-qmmm-gauss-13.inp OK ( 5.44 sec) H2O-qmmm-none-1.inp OK ( 4.22 sec) H2O-qmmm-gauss-14.inp OK ( 10.19 sec) H2O-qmmm-gauss-15.inp OK ( 3.00 sec) H2O-qmmm-gauss-16.inp OK ( 4.86 sec) H2O-qmmm-gauss-17.inp OK ( 5.01 sec) H2O-qmmm-gauss-18.inp OK ( 7.38 sec) H2O-qmmm-gauss-19.inp OK ( 7.48 sec) H2O-qmmm-none-force-mixing-1.inp OK ( 40.27 sec) H2O-qmmm-gauss-force-mixing-1.inp OK ( 57.60 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QMMM/QS/regtest-1 (92 of 301) done in 197.73 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-rtp-3 wfn_mix_0.inp OK ( 12.17 sec) wfn_mix_1.inp OK ( 5.77 sec) wfn_mix_2.inp OK ( 22.58 sec) wfn_mix_loc-0.inp OK ( 17.59 sec) wfn_mix_loc-1.inp OK ( 8.82 sec) wfn_mix_loc_mark-0.inp OK ( 17.70 sec) wfn_mix_loc_mark-1.inp OK ( 6.12 sec) H2O_excit_emd.inp OK ( 17.08 sec) H2O-delta-01.inp OK ( 40.78 sec) H2O-delta-02.inp OK ( 21.59 sec) H2O-delta-03.inp OK ( 40.72 sec) H2O-delta-04.inp OK ( 22.00 sec) H2O_added_mos_emd.inp OK ( 10.27 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-rtp-3 (93 of 301) done in 243.19 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/Fist/regtest-12 water_3_dist_2.inp OK ( 2.99 sec) water_3_dist_3.inp OK ( 3.17 sec) water32_hbonds_3.inp OK ( 1.01 sec) water32_hbonds_4.inp OK ( 1.05 sec) water_massive.inp OK ( 8.63 sec) water_3_dist_startC.inp OK ( 3.30 sec) acn-3.inp OK ( 3.12 sec) H2O-fixd-rest.inp OK ( 1.33 sec) H2O-fixd-rest-2.inp OK ( 1.09 sec) H2O-restraint_1.inp OK ( 1.20 sec) H2O-restraint_2.inp OK ( 1.11 sec) ethene_colv3.inp OK ( 2.30 sec) nh3_4x6_fixd.inp OK ( 1.82 sec) water_3_g3x3_fxd.inp OK ( 2.04 sec) test_pair.inp OK ( 1.01 sec) test_ub1.inp OK ( 0.99 sec) test_ub2.inp OK ( 0.88 sec) mfi.inp OK ( 3.73 sec) water_3_dist_inter.inp OK ( 2.94 sec) water_3_dist_inter2.inp OK ( 2.93 sec) water_3_dist_mix.inp OK ( 3.02 sec) H2O-constr_1_ext.inp OK ( 1.20 sec) H2O-restraint_1_ext.inp OK ( 1.19 sec) nh3_4x6_ext.inp OK ( 1.91 sec) nh3_r4x6_ext.inp OK ( 1.66 sec) water_3_g3x3_ext.inp OK ( 3.07 sec) water_3_rg3x3_ext.inp OK ( 3.18 sec) H2OFe-5_75-3.inp OK ( 4.89 sec) H2OFe-5_75-4.inp OK ( 4.77 sec) H2OFe-5_75-5.inp OK ( 4.45 sec) H2OFe-5_75-6.inp OK ( 4.45 sec) H2OFe-5_75-7.inp OK ( 5.04 sec) water_3_dist_2_restr.inp OK ( 2.98 sec) interface.inp OK ( 0.98 sec) interface-2.inp OK ( 1.09 sec) mfi_geo.inp OK ( 2.99 sec) mfi_geo2.inp OK ( 4.29 sec) mfi_geo3.inp OK ( 6.00 sec) nh3_fixd_x.inp OK ( 2.48 sec) nh3_fixd_xy.inp OK ( 2.43 sec) nh3_fixd_y.inp OK ( 2.45 sec) nh3_fixd_z.inp OK ( 2.46 sec) argon_opt_cell.inp OK ( 17.76 sec) argon_opt_cell_ks.inp OK ( 14.42 sec) argon_opt_cell_md.inp OK ( 2.70 sec) Si_tersoff.inp OK ( 3.93 sec) nptf_ortho.inp OK ( 2.27 sec) nptf_ortho_screen.inp OK ( 2.16 sec) bonded-1.inp OK ( 1.23 sec) bonded-2.inp OK ( 1.21 sec) ch4legendre.inp OK ( 0.91 sec) bonded-3.inp OK ( 1.28 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/Fist/regtest-12 (94 of 301) done in 161.50 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-ps-implicit-2-1 H2O_periodic.inp OK ( 80.94 sec) H2plus2_implicit_md.inp OK ( 58.58 sec) Hplus_dbl_cstr_md.inp OK ( 32.36 sec) H2O_dbl_cstr_otcg.inp OK ( 33.08 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-ps-implicit-2-1 (95 of 301) done in 204.97 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-ri-rpa RI_RPA_H2O.inp OK ( 16.50 sec) RI_RPA_H2O_overlap_metric.inp OK ( 14.91 sec) RI_RPA_CH3.inp OK ( 19.94 sec) RI_RPA_H2O_SYRK.inp OK ( 15.04 sec) RI_RPA_minimax_H_atom.inp OK ( 7.81 sec) RI_RPA_H2O_minimax.inp OK ( 15.82 sec) RI_RPA_H2O_PBE0.inp OK ( 17.35 sec) RI_RPA_H2O_PBE0_ADMM1.inp OK ( 23.24 sec) RI_RPA_H2O_Obara_Saika.inp OK ( 9.23 sec) RI_RPA_H2O_svd.inp OK ( 16.40 sec) RI_RPA_H2O_overlap_metric_svd.inp OK ( 15.13 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-ri-rpa (96 of 301) done in 171.38 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/SE/regtest-3-2 H2_check.inp OK ( 0.95 sec) O2.inp OK ( 7.01 sec) H2O-3.inp OK ( 21.02 sec) N3-rp_colvar.inp OK ( 26.00 sec) Periclase.inp OK ( 8.00 sec) Periclase_2.inp OK ( 16.41 sec) H2O-MNDO-KDSOd.inp OK ( 7.48 sec) LM-KSDO.inp OK ( 13.29 sec) LM-KSDO-D.inp OK ( 20.64 sec) SiO2.inp OK ( 21.15 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/SE/regtest-3-2 (97 of 301) done in 141.95 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp OK ( 7.53 sec) ZrF2-PM6.inp OK ( 2.94 sec) Hg_cat.inp OK ( 1.18 sec) Hg_dicat.inp OK ( 0.93 sec) Hg_dicat2.inp OK ( 0.88 sec) Hg_dicat3.inp OK ( 1.01 sec) Fe2.inp OK ( 1.66 sec) FeC.inp OK ( 1.50 sec) FeH_1cat.inp OK ( 1.49 sec) FeH_7cat.inp OK ( 1.30 sec) FeH_8cat.inp OK ( 1.42 sec) FeH_9cat.inp OK ( 0.91 sec) Pt-cis-2xpet3Cl2-si.inp OK ( 6.62 sec) Pt-cis-2xpet3Cl2-si-noc.inp OK ( 7.20 sec) CH3Cl2.inp OK ( 4.22 sec) c2h5cl.inp OK ( 32.55 sec) sio2.inp OK ( 10.56 sec) stp1.inp OK ( 1.30 sec) stp2.inp OK ( 1.39 sec) stp3.inp OK ( 1.48 sec) stp4.inp OK ( 1.40 sec) stp6.inp OK ( 1.45 sec) scan_zn_1w_cp2k.inp OK ( 6.58 sec) zn_1w_debug.inp OK ( 29.67 sec) H2O-32.inp OK ( 11.34 sec) O2-UKS-MNDO-relax_multip.inp OK ( 1.74 sec) 2h2o_disp1.inp OK ( 1.13 sec) 2h2o_disp2.inp OK ( 1.19 sec) 2h2o_disp3.inp OK ( 1.51 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/SE/regtest-2-2 (98 of 301) done in 144.07 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-gpw-8 bug_ai_moments.inp OK ( 2.02 sec) si8_broy_stm.inp OK ( 11.62 sec) si8_broy_wc.inp OK ( 8.08 sec) si8_broy_wc_crazy.inp OK ( 9.09 sec) si8_broy_wc_crazy_ene.inp OK ( 8.37 sec) si8_broy_dav_t300.inp OK ( 14.53 sec) si8_broy_dav_t300_r.inp OK ( 20.25 sec) si8_broy_dav_t5000_r.inp OK ( 14.16 sec) si8_broy_dav_t300_lsd.inp OK ( 25.30 sec) si8_broy_std_md.inp OK ( 40.72 sec) si8_broy_dav_md.inp OK ( 40.74 sec) si8_broy_davsparse_md.inp OK ( 38.40 sec) si8_broy_ch.inp OK ( 26.71 sec) mao_1.inp OK ( 25.32 sec) mao_2.inp OK ( 24.67 sec) mao_3.inp OK ( 26.58 sec) mao_4.inp OK ( 28.24 sec) mao_5.inp OK ( 8.03 sec) local_energy.inp OK ( 9.71 sec) local_stress.inp OK ( 48.13 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-gpw-8 (99 of 301) done in 430.67 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp OK ( 16.39 sec) O2-UKS-NMR-2.inp OK ( 18.02 sec) O2-UKS-NMR-3.inp OK ( 16.67 sec) O2-UKS-NMR-4.inp OK ( 7.71 sec) O2-UKS-NMR-5.inp OK ( 18.27 sec) O2-UKS-NMR-6.inp OK ( 19.45 sec) O2-UKS-NMR-7.inp OK ( 16.94 sec) O2-UKS-NMR-8.inp OK ( 18.26 sec) O2-UKS-NMR-9.inp OK ( 16.74 sec) O2-UKS-NMR-10.inp OK ( 18.30 sec) O2-UKS-NMR-11.inp OK ( 17.36 sec) O2-UKS-NMR-12.inp OK ( 17.38 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-nmr-uks-1 (100 of 301) done in 201.49 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp OK ( 11.16 sec) evGW_H2O_PBE_default_values.inp OK ( 11.62 sec) G0W0_H2O_PBE_GAPW.inp OK ( 12.73 sec) G0W0_H2O_PBE0.inp OK ( 13.56 sec) G0W0_H2O_PBE0_30_pts.inp OK ( 23.19 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp OK ( 13.80 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp OK ( 11.87 sec) G0W0_H2O_PBE_periodic.inp OK ( 28.91 sec) G0W0_OH_PBE.inp OK ( 20.56 sec) G0W0_kpoints_from_Gamma.inp OK ( 8.37 sec) G0W0_OH_PBE_svd.inp OK ( 19.93 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-gw-cubic (101 of 301) done in 175.70 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-xc 1He_PBE.inp OK ( 0.89 sec) 1He_PBEsol.inp OK ( 0.90 sec) 1He_PBE0.inp OK ( 0.88 sec) 1He_PBEsol0.inp OK ( 0.93 sec) 3He_PBE.inp OK ( 0.87 sec) 3He_PBEsol.inp OK ( 0.84 sec) 3He_PBE0.inp OK ( 0.91 sec) 3He_PBEsol0.inp OK ( 1.13 sec) 1Ne_PBE.inp OK ( 0.94 sec) 1Ne_PBEsol.inp OK ( 0.98 sec) 1Ne_PBE0.inp OK ( 0.90 sec) 1Ne_PBEsol0.inp OK ( 0.95 sec) 1H2_PBE.inp OK ( 29.77 sec) 3H2_PBE.inp OK ( 51.51 sec) 1H2_PBEsol.inp OK ( 29.80 sec) 3H2_PBEsol.inp OK ( 52.53 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-xc (102 of 301) done in 174.75 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-as-1 h2_gapw_2-2.inp OK ( 8.70 sec) h2_gapw_2-2.inp OK ( 8.73 sec) h2_gapw_2-3.inp OK ( 9.20 sec) h2_gapw_2-3.inp OK ( 9.78 sec) h2_gapw_2-4.inp OK ( 10.83 sec) h2_gapw_2-4.inp OK ( 10.92 sec) h2_gapw_pp_2-2.inp OK ( 8.79 sec) h2_gapw_pp_2-2.inp OK ( 9.21 sec) h2_gapw_pp_2-3.inp OK ( 9.52 sec) h2_gapw_pp_2-3.inp OK ( 9.27 sec) h2_gapw_pp_2-4.inp OK ( 10.63 sec) h2_gapw_pp_2-4.inp OK ( 11.01 sec) h2_gpw_pp_2-2.inp OK ( 7.27 sec) h2_gpw_pp_2-2.inp OK ( 6.86 sec) h2_gpw_pp_2-3.inp OK ( 7.94 sec) h2_gpw_pp_2-3.inp OK ( 7.84 sec) h2_gpw_pp_2-4.inp OK ( 9.37 sec) h2_gpw_pp_2-4.inp OK ( 9.40 sec) h2o_gapw_2-2.inp OK ( 11.84 sec) h2o_gapw_2-2.inp OK ( 12.44 sec) ch2_gapw_2-3.inp OK ( 20.79 sec) ch2_gapw_2-3.inp OK ( 20.47 sec) ch2_gapw_pp_2-3.inp OK ( 19.72 sec) ch2_gapw_pp_2-3.inp OK ( 22.36 sec) ch2_gpw_pp_2-3.inp OK ( 18.77 sec) ch2_gpw_pp_2-3.inp OK ( 19.51 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-as-1 (103 of 301) done in 311.16 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-lvlshift c2h2-gpw-inverse.inp OK ( 20.18 sec) c2h2-gpw-inverse.inp OK ( 19.01 sec) c2h2-gpw-off.inp OK ( 21.13 sec) c2h2-gpw-off.inp OK ( 20.21 sec) c2h2-gpw-reduce.inp OK ( 19.79 sec) c2h2-gpw-reduce.inp OK ( 19.57 sec) c2h2-gpw-restore.inp OK ( 18.25 sec) c2h2-gpw-restore.inp OK ( 20.11 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-lvlshift (104 of 301) done in 158.24 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-gapw-1 CO.inp OK ( 2.13 sec) CO_xastphh.inp OK ( 3.43 sec) CO_xastphh_r.inp OK ( 5.82 sec) CO_xastpfh.inp OK ( 7.81 sec) CH3SH_xastpfh_overlap.inp OK ( 53.34 sec) CH3SH_xastpfh_list.inp OK ( 14.97 sec) c8_pmix_gapw_all.inp OK ( 19.49 sec) c8_pmix_gapw_all_xashh.inp OK ( 15.44 sec) c8_broy_gapw_all.inp OK ( 5.02 sec) c8_broy_gapw_all_xashh.inp OK ( 15.93 sec) CO_xastpfh_gsot.inp OK ( 10.64 sec) CO_xastpflex.inp OK ( 35.77 sec) CO_xastpflex_c0.3l0.7.inp OK ( 5.70 sec) CO_xastpflex_c0.3.inp OK ( 4.78 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-gapw-1 (105 of 301) done in 200.25 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp OK ( 10.58 sec) H2O_pbe_libxc_tddfpt-s.inp OK ( 11.12 sec) H2O_lda_libxc_tddfpt-s.inp OK ( 9.98 sec) H2O_pbe_libxc_tddfpt-t_uks.inp OK ( 20.98 sec) H2O-hybrid-b3lyp_libxc.inp OK ( 8.42 sec) H2O-hybrid-wb97mv-libxc.inp OK ( 21.60 sec) H2O-hybrid-cam-lda0.inp OK ( 7.41 sec) H2O_lda_libxc_tddfpt-t_uks.inp OK ( 19.15 sec) H2O-tpssx_libxc.inp OK ( 7.86 sec) diamond_br89_libxc_uks.inp OK ( 92.11 sec) diamond_br89_libxc.inp OK ( 68.86 sec) H2O-tpss_lsd.inp OK ( 17.78 sec) H2O-old_interface.inp OK ( 3.77 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-libxc (106 of 301) done in 299.61 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QMMM/SE/regtest water_3.inp OK ( 2.11 sec) mol.inp OK ( 43.78 sec) h2_dbg_0.inp OK ( 1.35 sec) h2_dbg_1.inp OK ( 1.30 sec) h2_dbg_-2_2.inp OK ( 1.07 sec) h2_dbg_-2.inp OK ( 1.05 sec) water_3_fdbg.inp OK ( 4.74 sec) water_3_fdbg_inv.inp OK ( 4.92 sec) water_3_full.inp OK ( 2.65 sec) water_3_full_num.inp OK ( 2.69 sec) water_3_NOwalls.inp OK ( 9.47 sec) water_3_walls.inp OK ( 9.63 sec) water_3_walls_q.inp OK ( 10.48 sec) zwitt.inp OK ( 10.16 sec) mol_CSVR_gen1.inp OK ( 16.64 sec) mol_CSVR_gen2.inp OK ( 15.74 sec) mol_CSVR_gen3.inp OK ( 14.13 sec) mol_sph_cut.inp OK ( 19.55 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QMMM/SE/regtest (107 of 301) done in 171.46 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp OK ( 25.34 sec) CH3-PBE0.inp OK ( 19.95 sec) CH3-PBE0_TC.inp OK ( 38.21 sec) CH4-HSE06.inp OK ( 17.45 sec) CH4-HSE06_2.inp OK ( 19.07 sec) CH4-HSE06_TC_2.inp OK ( 25.22 sec) CH4-rsLDA.inp OK ( 19.73 sec) CH4-PBE0.inp OK ( 15.49 sec) CH4-PBE0_TC.inp OK ( 24.72 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-hfx-wfn-fitting (108 of 301) done in 205.18 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-hfx-periodic H2O-trunc-2.inp OK ( 7.38 sec) H2O-trunc-auto.inp OK ( 7.90 sec) H2O-coul-0.inp OK ( 5.25 sec) H2O-trunc-auto-md.inp OK ( 10.19 sec) CH3-trunc-auto.inp OK ( 8.69 sec) CH3-trunc-1.inp OK ( 11.73 sec) CH3-trunc-auto-md.inp OK ( 22.43 sec) CH3-coul-0.inp OK ( 11.15 sec) h2o-respa.inp OK ( 54.97 sec) h2o-respa_restart.inp OK ( 35.69 sec) H2O-id-auto.inp OK ( 5.00 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-hfx-periodic (109 of 301) done in 180.38 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-gapw H2O-gapw-gth.inp OK ( 2.78 sec) H2O-gapw-all.inp OK ( 3.82 sec) H2O-gapw-all_localize.inp OK ( 1.83 sec) H2O-gapw-all_localize_crazy.inp OK ( 1.88 sec) H2O-gapw-all_loc_list.inp OK ( 1.71 sec) H2O-gapwxc-gth.inp OK ( 5.74 sec) H2S-gapw.inp OK ( 2.93 sec) HF_gapw_all_LB.inp OK ( 3.29 sec) OF_gapw_all_lsd_LB.inp OK ( 5.68 sec) H-gapw-all.inp OK ( 2.03 sec) He2-all.inp OK ( 2.56 sec) He2-all-md.inp OK ( 10.13 sec) H2O-gapw-gth-pvh.inp OK ( 3.40 sec) H2O-gapw-all_noortho.inp OK ( 7.58 sec) H2O-gapw-all_localize_noortho.inp OK ( 3.08 sec) H2O-gapw-all_localize_crazy_noortho.inp OK ( 2.90 sec) Be_GAPW.inp OK ( 2.16 sec) Na_atom.inp OK ( 12.69 sec) h2o_dist.inp OK ( 5.80 sec) H2S-gapw-gop.inp OK ( 6.93 sec) H2S-gapw-ot.inp OK ( 3.04 sec) H2S-gapw-gop-ot.inp OK ( 7.41 sec) xrd.inp OK ( 4.39 sec) HF_gapw_TPSS.inp OK ( 101.90 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-gapw (110 of 301) done in 205.65 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-nmr-6 ch4-gapw-1.inp OK ( 6.70 sec) ch4-gapw-2.inp OK ( 4.01 sec) ch4-gapw-3.inp OK ( 6.73 sec) ch4-gapw-4.inp OK ( 6.36 sec) ch4-gapw-5.inp OK ( 5.48 sec) no-gapw-1.inp OK ( 12.79 sec) no-gapw-2.inp OK ( 6.62 sec) no-gapw-3.inp OK ( 7.07 sec) no-gapw-4.inp OK ( 11.36 sec) no-gapw-5.inp OK ( 5.10 sec) ch4-gapw-1-distributed.inp OK ( 6.73 sec) ch4-gapw-1-replicated.inp OK ( 6.36 sec) no-gapw-1-distributed.inp OK ( 14.08 sec) no-gapw-1-replicated.inp OK ( 13.01 sec) w2_qmmm-1.inp OK ( 6.16 sec) w2_qmmm-2.inp OK ( 4.83 sec) w2_qmmm-3.inp OK ( 4.09 sec) ch4-gapw-gpw-1.inp OK ( 3.17 sec) no-gapw-gpw-1.inp OK ( 3.79 sec) h2-gapw-1.inp OK ( 2.27 sec) ch3m-gapw-1.inp OK ( 6.83 sec) ch3p-gapw-1.inp OK ( 7.08 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-nmr-6 (111 of 301) done in 150.61 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp OK ( 13.89 sec) CH2Oplus_tddfpt_stda-lsd.inp OK ( 33.48 sec) CH2O_tddfpt_stda-pbe-s.inp OK ( 8.44 sec) CH2O_tddfpt_stda-xtb-s.inp OK ( 1.41 sec) CH2O_stda-xtb-s.inp OK ( 1.48 sec) H2O_tddfpt_stda-pbe-s.inp OK ( 6.24 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp OK ( 12.71 sec) H2O_tddfpt_stda-pbe-t.inp OK ( 6.22 sec) H2O_tddfpt_stda-pbe0-s.inp OK ( 8.19 sec) H2O_tddfpt_stda-pbe0-t.inp OK ( 8.51 sec) H2O_tddfpt_stda-s-1.inp OK ( 2.76 sec) NO_tddfpt_stda-s-1.inp OK ( 10.27 sec) water_xTB.inp OK ( 23.67 sec) water_xTBi_NTO.inp OK ( 22.06 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-tddfpt-stda (112 of 301) done in 159.33 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-ri-mp2 RI_MP2_H2O.inp OK ( 19.68 sec) RI_MP2_H2O_MME.inp OK ( 5.72 sec) RI_MP2_H2O_NONORTHO_MME.inp OK ( 25.83 sec) RI_MP2_CH3.inp OK ( 10.35 sec) RI_MP2_CH3_auto.inp OK ( 10.09 sec) RI_MP2_H2O_svd.inp OK ( 8.46 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-ri-mp2 (113 of 301) done in 80.14 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-almo-2 almo-fullx.inp OK ( 11.91 sec) almo-no-deloc.inp OK ( 10.89 sec) s-almo-no-deloc.inp OK ( 30.49 sec) s-almo-no-deloc-odd-ne.inp OK ( 40.66 sec) FH-chain.inp OK ( 12.16 sec) ion-pair.inp OK ( 95.61 sec) LiF.inp OK ( 50.61 sec) zero-electron-frag.inp OK ( 19.10 sec) matrix-iterate.inp OK ( 60.83 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-almo-2 (114 of 301) done in 332.26 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-gapw-4 CO.inp OK ( 3.36 sec) CO_xastpxfh.inp OK ( 7.86 sec) CO_xastpxfh_locall.inp OK ( 11.27 sec) CO_xastpxfh_150Ry.inp OK ( 11.77 sec) CO_xastpxfh_pdos.inp OK ( 9.89 sec) H2O_gpw.inp OK ( 9.40 sec) Ne-BP.inp OK ( 8.45 sec) H2O_gpw_full_gapw.inp OK ( 9.78 sec) H2O_Onopaw.inp OK ( 9.63 sec) H2O_allnopaw.inp OK ( 41.83 sec) H2O_Hnopaw_pp.inp OK ( 2.05 sec) H_hf_gapw_forcepaw.inp OK ( 3.45 sec) H_hf_gapw_nopaw.inp OK ( 4.14 sec) H_hf_gapw_nopaw_full.inp OK ( 3.98 sec) H2O_Onopaw_gop.inp OK ( 8.06 sec) Fe.inp OK ( 2.79 sec) H2O_constant_extpot_GAPW.inp OK ( 9.53 sec) H2O_uniform_efield_GAPW.inp OK ( 11.10 sec) O2_xas_beta_spin.inp OK ( 15.79 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-gapw-4 (115 of 301) done in 184.11 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/MC/regtest MC_QS.inp OK ( 7.87 sec) MC_QS_restart.inp OK ( 10.50 sec) GEMC_NpT_box1.inp OK ( 4.19 sec) GEMC_NVT_box1.inp OK ( 3.88 sec) GEMC_swap_box1.inp OK ( 7.91 sec) canonical.inp OK ( 1.42 sec) canonical_bias.inp OK ( 1.84 sec) virial.inp OK ( 2.30 sec) hmc.inp OK ( 35.05 sec) MC_QS_cluster.inp OK ( 70.35 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/MC/regtest (116 of 301) done in 145.31 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/Fist/regtest-opt geo_opt_bfgs.inp OK ( 1.86 sec) geo_opt_cg_2pnt.inp OK ( 1.96 sec) geo_opt_cg_fit.inp OK ( 3.41 sec) geo_opt_cg_gold.inp OK ( 3.06 sec) geo_opt_lbfgs.inp OK ( 1.61 sec) cell_opt_direct_bfgs.inp OK ( 2.35 sec) cell_opt_direct_cg_2pnt.inp OK ( 3.19 sec) cell_opt_direct_cg_gold.inp OK ( 7.76 sec) cell_opt_direct_lbfgs.inp OK ( 2.02 sec) cell_opt_bfgs_geo_opt_bfgs.inp OK ( 6.74 sec) cell_opt_bfgs_geo_opt_lbfgs.inp OK ( 4.65 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp OK ( 11.16 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp OK ( 8.67 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp OK ( 4.65 sec) cs_geo_opt_bfgs.inp OK ( 1.93 sec) cs_geo_opt_cg_2pnt.inp OK ( 2.51 sec) cs_geo_opt_cg_fit.inp OK ( 4.74 sec) cs_geo_opt_cg_gold.inp OK ( 3.95 sec) cs_geo_opt_lbfgs.inp OK ( 1.46 sec) cs_cell_opt_direct_bfgs.inp OK ( 2.66 sec) cs_cell_opt_direct_cg_2pnt.inp OK ( 2.73 sec) cs_cell_opt_direct_cg_gold.inp OK ( 7.15 sec) cs_cell_opt_direct_lbfgs.inp OK ( 1.68 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp OK ( 4.08 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp OK ( 3.50 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp OK ( 5.97 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp OK ( 4.00 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp OK ( 3.44 sec) mc_cs_geo_opt_lbfgs.inp OK ( 2.35 sec) cell_sym_cubic.inp OK ( 5.41 sec) cell_sym_hexagonal.inp OK ( 6.24 sec) cell_sym_monoclinic.inp OK ( 6.83 sec) cell_sym_monoclinic_gamma_ab.inp OK ( 6.14 sec) cell_sym_none.inp OK ( 6.74 sec) cell_sym_orthorhombic.inp OK ( 6.30 sec) cell_sym_rhombohedral.inp OK ( 4.53 sec) cell_sym_tetragonal_ab.inp OK ( 5.34 sec) cell_sym_tetragonal_ac.inp OK ( 5.24 sec) cell_sym_tetragonal_bc.inp OK ( 5.30 sec) cell_sym_tetragonal.inp OK ( 6.27 sec) cell_sym_triclinic.inp OK ( 6.14 sec) cell_opt_constraint_none.inp OK ( 10.46 sec) cell_opt_constraint_xy.inp OK ( 12.45 sec) cell_opt_constraint_z.inp OK ( 10.10 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/Fist/regtest-opt (117 of 301) done in 218.73 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/SE/regtest-2-1 H2O-MNDO.inp OK ( 0.93 sec) c2h4.inp OK ( 1.11 sec) ch2o.inp OK ( 1.06 sec) ch4.inp OK ( 0.95 sec) ch4-restart.inp OK ( 0.91 sec) h2o.inp OK ( 1.38 sec) h2o_lsd.inp OK ( 1.65 sec) h2op.inp OK ( 1.18 sec) hcn.inp OK ( 1.17 sec) hf.inp OK ( 1.51 sec) nh4.inp OK ( 1.17 sec) st.inp OK ( 2.19 sec) ch4-ot.inp OK ( 1.56 sec) h2o_lsd-ot.inp OK ( 16.92 sec) O-ROKS.inp OK ( 1.07 sec) O2-ROKS.inp OK ( 1.90 sec) NO2-ROKS.inp OK ( 1.62 sec) hf_z.inp OK ( 1.75 sec) h2o_meta.inp OK ( 7.38 sec) H2O-PDDG.inp OK ( 0.95 sec) b2h6_pm6.inp OK ( 1.38 sec) ch2o_pm6.inp OK ( 1.44 sec) hcn_pm6.inp OK ( 1.31 sec) md.inp OK ( 6.64 sec) O2-ROKS-PM6.inp OK ( 1.72 sec) hcl.inp OK ( 12.30 sec) hcl_ot.inp OK ( 36.04 sec) hcl_z.inp OK ( 12.24 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/SE/regtest-2-1 (118 of 301) done in 121.40 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp OK ( 10.04 sec) 2H2O-BLOCKED-PURIFY-OFF.inp OK ( 8.83 sec) 2H2O-BLOCKED-PURIFY-FULL.inp OK ( 8.81 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp OK ( 9.34 sec) MD-1.inp OK ( 41.43 sec) MD-2_OT.inp OK ( 42.01 sec) MD-2_no_OT.inp OK ( 44.52 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-admm-4 (119 of 301) done in 164.98 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp OK ( 3.51 sec) multipole_dip_qu.dbg_f_real.inp OK ( 16.78 sec) multipole_dip_qu.dbg_f_rec.inp OK ( 6.75 sec) multipole_dipole.dbg_f.inp OK ( 4.22 sec) multipole_dipole.dbg_f_real.inp OK ( 2.96 sec) multipole_dipole.dbg_f_rec.inp OK ( 6.95 sec) multipole_quadrupole.dbg_f.inp OK ( 6.05 sec) multipole_quadrupole.dbg_f_real.inp OK ( 17.45 sec) multipole_quadrupole.dbg_f_rec.inp OK ( 10.83 sec) deca_ala_avg2.inp OK ( 1.94 sec) deca_ala_noavg.inp OK ( 1.44 sec) multipole_ch_dip.dbg_st.inp OK ( 5.08 sec) multipole_ch_dip_qu.dbg_st.inp OK ( 4.31 sec) multipole_ch_qu.dbg_st.inp OK ( 3.72 sec) multipole_charge.dbg_st.inp OK ( 1.52 sec) multipole_dip_qu.dbg_st.inp OK ( 5.08 sec) multipole_dipole.dbg_st.inp OK ( 4.93 sec) multipole_quadrupole.dbg_st.inp OK ( 7.07 sec) water_charge_no_array.inp OK ( 3.41 sec) water_charge_array.inp OK ( 3.18 sec) water_charge_no_array_ewald.inp OK ( 2.44 sec) water_charge_array_ewald.inp OK ( 2.59 sec) water_charge_no_array_pme.inp OK ( 4.17 sec) water_charge_array_pme.inp OK ( 3.94 sec) argon_atprop.inp OK ( 5.63 sec) water_atprop_spme.inp OK ( 5.10 sec) water_atprop_pme.inp OK ( 11.76 sec) water_atprop_ewald.inp OK ( 2.68 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/Fist/regtest-1-4 (120 of 301) done in 155.50 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-gpw-1 Ar.inp OK ( 2.67 sec) NO2_lsd.inp OK ( 5.85 sec) Ar-2.inp OK ( 2.65 sec) Ar-3.inp OK ( 2.38 sec) H2O_tddfpt.inp OK ( 23.63 sec) H2O-tddfpt-saop.inp OK ( 58.64 sec) Ar-4.inp OK ( 4.20 sec) Ar-5.inp OK ( 2.24 sec) pyridine.inp OK ( 4.41 sec) Ar-12.inp OK ( 1.41 sec) Ar-6.inp OK ( 2.03 sec) Ar-7.inp OK ( 1.93 sec) Ar-8.inp OK ( 2.11 sec) Ar-9.inp OK ( 2.55 sec) Ar-10.inp OK ( 2.60 sec) Ar-11.inp OK ( 2.44 sec) Ar-13.inp OK ( 4.53 sec) K2.inp OK ( 4.06 sec) H2.inp OK ( 1.47 sec) H2O-geoopt.inp OK ( 4.83 sec) H2O-fixed.inp OK ( 4.71 sec) h2o_dip_berry.inp OK ( 1.99 sec) h2o_dip_iso.inp OK ( 2.01 sec) H2-inpp.inp OK ( 1.79 sec) vdW_PP_GRIMME.inp OK ( 1.83 sec) core_pp_1.inp OK ( 1.44 sec) core_pp_2.inp OK ( 1.90 sec) vdW_PP_GRIMME_p1.inp OK ( 1.20 sec) vdW_PP_GRIMME_p2.inp OK ( 2.04 sec) Ar-fine-1.inp OK ( 1.57 sec) H2O-none.inp OK ( 1.76 sec) H2O-noheader.inp OK ( 1.65 sec) h4.t1.inp OK ( 2.00 sec) h4.t2.inp OK ( 1.93 sec) h4.t3.inp OK ( 2.42 sec) h4.t4.inp OK ( 2.54 sec) h4.t5.inp OK ( 1.81 sec) h2.t1.inp OK ( 11.77 sec) h2.t2.inp OK ( 12.55 sec) Li2-0-SCF-PBE.inp OK ( 51.17 sec) Li2-1-nSCF-EV.inp OK ( 2.84 sec) Li2-2-nSCF-EV93.inp OK ( 2.91 sec) Li2-3-nSCF-EV93.inp OK ( 3.03 sec) Li2-4-nSCF-EV93.inp OK ( 2.80 sec) Ne_debug.inp OK ( 6.93 sec) ghost_md.inp OK ( 6.20 sec) hf.inp OK ( 1.58 sec) He_PBE.inp OK ( 2.84 sec) h2q.inp OK ( 1.29 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-gpw-1 (121 of 301) done in 277.11 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-lrigpw-2 2H2O_dpa_1.inp OK ( 18.76 sec) 2H2O_dpa_2.inp OK ( 19.40 sec) 2H2O_dpa_3.inp OK ( 19.41 sec) 2H2O_dpa_4.inp OK ( 18.06 sec) 2H2O_dpa_5.inp OK ( 28.38 sec) 2H2O_dpa_6.inp OK ( 25.92 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-lrigpw-2 (122 of 301) done in 129.94 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-pao-4 H2_dist_0.7_pao.inp OK ( 20.09 sec) H2_dist_0.9_pao.inp OK ( 19.68 sec) H2_dist_1.2_pao.inp OK ( 16.26 sec) H2_dist_0.9_GP.inp OK ( 2.38 sec) H2_dist_0.9_NN.inp OK ( 6.04 sec) H2_dist_0.9_LAZY.inp OK ( 2.61 sec) H2_GP_pot_checkforces.inp OK ( 11.85 sec) H2_GP_overlap_checkforces.inp OK ( 10.26 sec) H2_GP_r12_checkforces.inp OK ( 11.59 sec) H2_LAZY_checkforces.inp OK ( 12.22 sec) H2_NN_r12_checkforces.inp OK ( 13.70 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-pao-4 (123 of 301) done in 126.67 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/SE/regtest-3-4 SiO2_lr_quad.inp OK ( 15.88 sec) Al2O3.inp OK ( 10.86 sec) gly_noangvel.inp OK ( 9.66 sec) Co_complex.inp OK ( 4.60 sec) N3_rp_md.inp OK ( 32.39 sec) N3_dp_md.inp OK ( 29.20 sec) N3_rp_dp_md.inp OK ( 29.70 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/SE/regtest-3-4 (124 of 301) done in 132.29 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-nmr-4 he-gapw-1.inp OK ( 3.26 sec) h2o-gapw-1.inp OK ( 6.98 sec) ch4-gapw-1.inp OK ( 6.49 sec) o2-gapw-uks-1.inp OK ( 16.69 sec) he-gapw-no-soft-1.inp OK ( 2.90 sec) c2h2_list-1.inp OK ( 9.76 sec) no_list-1.inp OK ( 13.09 sec) h2o-no2-selected-states-1.inp OK ( 11.64 sec) h2o-no2-selected-states-2.inp OK ( 16.63 sec) w2_3-selected-states-1.inp OK ( 8.53 sec) w2_3-selected-states-2.inp OK ( 5.61 sec) ch4-gapw-restart-1.inp OK ( 6.57 sec) o2-gapw-uks-restart-1.inp OK ( 18.12 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-nmr-4 (125 of 301) done in 126.27 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-kp-1 c_1.inp OK ( 39.72 sec) c_2.inp OK ( 63.71 sec) c_3.inp OK ( 43.06 sec) c_4.inp OK ( 44.44 sec) c_5.inp OK ( 28.47 sec) c_6.inp OK ( 28.57 sec) c_gapw.inp OK ( 43.91 sec) c_gapwxc.inp OK ( 45.29 sec) cn_1.inp OK ( 59.66 sec) c_dos.inp OK ( 54.80 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-kp-1 (126 of 301) done in 451.62 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-almo-md almo-md-full-scf.inp OK ( 37.72 sec) almo-md-full-x-then-scf.inp OK ( 53.00 sec) almo-md-no-aspc.inp OK ( 18.83 sec) xalmo-scf-md.inp OK ( 37.03 sec) almo-md.inp OK ( 21.77 sec) almo-md-wannier.inp OK ( 14.93 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-almo-md (127 of 301) done in 183.29 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QMMM/QS/regtest-cdft HeH-water-noconstraint.inp OK ( 12.52 sec) HeH-water-cdft-state-1.inp OK ( 27.27 sec) HeH-water-cdft-state-2.inp OK ( 19.40 sec) HeH-water-mixed-cdft-1.inp OK ( 8.67 sec) HeH-water-mixed-cdft-2.inp OK ( 11.90 sec) HeH-water-mixed-cdft-3.inp OK ( 20.95 sec) HeH-water-mixed-cdft-4.inp OK ( 31.47 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QMMM/QS/regtest-cdft (128 of 301) done in 132.19 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-gw G0W0_H2O_PBE0.inp OK ( 6.79 sec) G0W0_H2O_PBE0_ADMM.inp OK ( 8.70 sec) evGW_H2O_PBE.inp OK ( 7.16 sec) evGW_H2O_PBE_Fermi_level_offset.inp OK ( 17.46 sec) evGW_OH_PBE.inp OK ( 12.10 sec) evGW_H2O_PBE_RI_HFX.inp OK ( 6.68 sec) G0W0_H2O_PBE_periodic.inp OK ( 25.54 sec) G0W0_H2O_PBE_pade.inp OK ( 5.71 sec) evGW_OH_PBE_svd.inp OK ( 11.18 sec) evGW_H2O_PBE_RI_HFX_svd.inp OK ( 6.00 sec) scGW0_H2O_PBE.inp OK ( 7.19 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-gw (129 of 301) done in 114.50 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/Fist/regtest-15 metadyn1.inp OK ( 1.37 sec) metadyn2.inp OK ( 1.45 sec) metadyn3.inp OK ( 1.47 sec) metadyn4.inp OK ( 1.48 sec) metadyn5.inp OK ( 1.41 sec) metadyn6.inp OK ( 1.55 sec) metadyn7.inp OK ( 1.53 sec) metadyn8.inp OK ( 1.44 sec) fixed_points.inp OK ( 0.94 sec) mtd_test0.inp OK ( 11.49 sec) mtd_test0_hill.inp OK ( 11.52 sec) mtd_test0_cuthill.inp OK ( 13.37 sec) mtd_test0_hillslow.inp OK ( 11.55 sec) mtd_test0_cuthillslow.inp OK ( 11.46 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/Fist/regtest-15 (130 of 301) done in 72.02 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/Fist/regtest-pol H2O-dimer-dangchang.inp OK ( 1.10 sec) H2OandI-dangchang.inp OK ( 42.10 sec) deca_cg.inp OK ( 1.87 sec) deca_sc.inp OK ( 2.39 sec) ethanol_cg.inp OK ( 1.14 sec) ethanol_sc.inp OK ( 1.01 sec) nacl_cg.inp OK ( 5.94 sec) nacl_sc.inp OK ( 11.18 sec) quartz_cg.inp OK ( 59.83 sec) quartz_sc.inp OK ( 57.66 sec) flibe.inp OK ( 1.27 sec) fli_small1.inp OK ( 1.01 sec) fli_small2.inp OK ( 0.99 sec) fli_small3.inp OK ( 0.89 sec) KCl.inp OK ( 9.19 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/Fist/regtest-pol (131 of 301) done in 197.58 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-hfx-ri H2O-hfx-coulomb.inp OK ( 11.59 sec) H2O-hfx-identity.inp OK ( 12.17 sec) H2O-hfx-periodic-ri-truncated.inp OK ( 48.23 sec) H2O-hybrid-b3lyp.inp OK ( 3.97 sec) CH-hfx-ri-mo.inp OK ( 3.37 sec) CH-hfx-ri-rho.inp OK ( 21.59 sec) CH3-ADMM.inp OK ( 16.60 sec) CH3-hfx-converged.inp OK ( 60.65 sec) Ne-hybrid-periodic-shortrange.inp OK ( 72.84 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-hfx-ri (132 of 301) done in 251.01 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/SE/regtest H2O-MNDO.inp OK ( 0.91 sec) c2h4.inp OK ( 1.01 sec) ch2o.inp OK ( 1.06 sec) ch4.inp OK ( 1.00 sec) ch4-restart.inp OK ( 0.98 sec) h2o.inp OK ( 1.50 sec) h2o_lsd.inp OK ( 1.85 sec) h2op.inp OK ( 1.16 sec) hcn.inp OK ( 0.97 sec) hf.inp OK ( 1.41 sec) nh4.inp OK ( 1.33 sec) st.inp OK ( 2.70 sec) ch4-ot.inp OK ( 1.74 sec) h2o_lsd-ot.inp OK ( 15.94 sec) O-ROKS.inp OK ( 1.04 sec) O2-ROKS.inp OK ( 1.73 sec) NO2-ROKS.inp OK ( 1.86 sec) c2h4_rm1.inp OK ( 1.01 sec) h2op_2.inp OK ( 3.43 sec) h2po4.inp OK ( 9.75 sec) geom.inp OK ( 14.01 sec) b2h6_pm6.inp OK ( 1.52 sec) ch2o_pm6.inp OK ( 1.30 sec) hcn_pm6.inp OK ( 1.32 sec) H2O-MNDOD.inp OK ( 1.68 sec) hcl.inp OK ( 1.05 sec) brcl.inp OK ( 1.38 sec) sih_x.inp OK ( 1.26 sec) sih_y.inp OK ( 1.16 sec) tio.inp OK ( 1.05 sec) tio_noheader.inp OK ( 1.16 sec) H2O-MNDO-si.inp OK ( 0.95 sec) H2O-MNDO-si-nc.inp OK ( 1.00 sec) h2o_gks.inp OK ( 1.01 sec) h2o_gks_p.inp OK ( 4.46 sec) h2o_gks_e.inp OK ( 3.77 sec) ice-ewald-mol.inp OK ( 2.30 sec) ice-ewald-nomol.inp OK ( 2.24 sec) ice-ewald-r_cut.inp OK ( 2.45 sec) dimer_atprop.inp OK ( 3.93 sec) h2o_vib.inp OK ( 7.57 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/SE/regtest (133 of 301) done in 108.93 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-ps-implicit-1-1 Ar_periodic.inp OK ( 16.23 sec) Ar_mixed_periodic_aa_planar.inp OK ( 18.68 sec) Ar_mixed_cuboidal.inp OK ( 35.15 sec) Ar_mixed_cylindrical.inp OK ( 34.09 sec) Ar_neumann_x_periodic_yz.inp OK ( 5.90 sec) Ar_neumann_z_periodic_xy.inp OK ( 5.41 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp OK ( 12.21 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-ps-implicit-1-1 (134 of 301) done in 127.68 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-nmr-1 H2O-NMR-1.inp OK ( 7.53 sec) H2O-NMR-1_rst.inp OK ( 6.73 sec) H2O-NMR-2.inp OK ( 7.92 sec) H2O-NMR-3.inp OK ( 7.13 sec) H2O-NMR-4.inp OK ( 7.48 sec) H2O-NMR-5.inp OK ( 8.35 sec) H2O-NMR-6.inp OK ( 8.32 sec) H2O-NMR-7.inp OK ( 7.93 sec) H2O-NMR-8.inp OK ( 8.10 sec) H2O-NMR-9.inp OK ( 7.33 sec) H2O-NMR-10.inp OK ( 7.48 sec) H2O-NMR-11.inp OK ( 7.68 sec) H2O-NMR-12.inp OK ( 7.54 sec) H2O-NMR-1-postene.inp OK ( 7.26 sec) H2O-NMR-1-postgeo.inp OK ( 25.65 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-nmr-1 (135 of 301) done in 132.42 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp OK ( 5.48 sec) dftd3_t5.inp OK ( 4.86 sec) dftd3_t6.inp OK ( 9.59 sec) dftd3_t7.inp OK ( 9.73 sec) dftd3_t8.inp OK ( 15.05 sec) dftd3_t9.inp OK ( 5.66 sec) dftd3_t10.inp OK ( 5.70 sec) dftd3_t11.inp OK ( 9.69 sec) dftd3_t12.inp OK ( 5.56 sec) dftd3_t13.inp OK ( 1.99 sec) dftd3_t14.inp OK ( 1.99 sec) dftd3_t15.inp OK ( 2.16 sec) dftd3_t16.inp OK ( 5.61 sec) argon-vdW-DF1.inp OK ( 4.41 sec) argon-vdW-DF2.inp OK ( 4.21 sec) argon-vdW-DF-cx.inp OK ( 4.50 sec) argon-vdW-DF1-C09.inp OK ( 4.29 sec) argon-vdW-DF-optB88.inp OK ( 8.35 sec) argon-vdW-DF-optPBE.inp OK ( 8.68 sec) argon-vdW-DF2-b86r.inp OK ( 4.80 sec) argon-vdW-DF-cx0p.inp OK ( 17.66 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-dft-vdw-corr-2 (136 of 301) done in 139.97 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-epr-1 NO2-EPR-1.inp OK ( 24.25 sec) NO2-EPR-2.inp OK ( 31.69 sec) NO2-EPR-3.inp OK ( 26.63 sec) NO2-EPR-keys-1.inp OK ( 22.55 sec) H2Om.inp OK ( 16.39 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-epr-1 (137 of 301) done in 121.50 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-ot-1 H2O.inp OK ( 4.46 sec) H2O-print.inp OK ( 8.99 sec) H2O-OT-1.inp OK ( 5.03 sec) H2O-OT-2.inp OK ( 4.58 sec) H2O-OT-3.inp OK ( 12.88 sec) H2O-OT-4.inp OK ( 2.91 sec) H2O-OT-5.inp OK ( 1.86 sec) H2O-OT-6.inp OK ( 7.27 sec) H2-1.inp OK ( 4.38 sec) H2-2.inp OK ( 3.90 sec) H2-3.inp OK ( 4.78 sec) Ar-14.inp OK ( 1.54 sec) Ar-15.inp OK ( 1.97 sec) Ar-16.inp OK ( 1.75 sec) Ar-17.inp OK ( 1.68 sec) Ar-18.inp OK ( 1.55 sec) Ar-19.inp OK ( 1.73 sec) Ar-20.inp OK ( 1.57 sec) Ar-21.inp OK ( 1.76 sec) H2O-7.inp OK ( 1.75 sec) H2O-8.inp OK ( 4.67 sec) H2O-9.inp OK ( 3.16 sec) H2O-10.inp OK ( 3.47 sec) H2O-OT-ASPC-1.inp OK ( 7.17 sec) H2O-OT-ASPC-2.inp OK ( 7.00 sec) H2O-OT-ASPC-3.inp OK ( 8.09 sec) H2O-OT-ASPC-4.inp OK ( 7.64 sec) H2O-OT-ASPC-5.inp OK ( 4.57 sec) H2O-OT-ASPC-6.inp OK ( 4.26 sec) H2O-bs_input.inp OK ( 4.20 sec) H2O-broyden-1.inp OK ( 7.72 sec) H2O-broyden-2.inp OK ( 7.56 sec) H2O-inverse_up.inp OK ( 6.45 sec) H2O-magnetic.inp OK ( 3.28 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-ot-1 (138 of 301) done in 155.57 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-dft-vdw-corr-3 argon05.inp OK ( 21.64 sec) argon06.inp OK ( 12.73 sec) argon07.inp OK ( 39.00 sec) argon08.inp OK ( 36.99 sec) argon09.inp OK ( 22.62 sec) argon10.inp OK ( 20.90 sec) argon11.inp OK ( 39.52 sec) argon12.inp OK ( 47.09 sec) argon13.inp OK ( 15.03 sec) argon14.inp OK ( 6.58 sec) argon-beef.inp OK ( 39.02 sec) dftd3bj_t1.inp OK ( 1.59 sec) dftd3bj_t2.inp OK ( 5.41 sec) dftd3bj_t3.inp OK ( 14.52 sec) dftd3bj_t4.inp OK ( 10.05 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-dft-vdw-corr-3 (139 of 301) done in 332.69 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/xTB/regtest-3 NdF3.inp OK ( 1.24 sec) h2o_rtp.inp OK ( 13.73 sec) h2o_emd.inp OK ( 8.75 sec) si8_wan.inp OK ( 5.71 sec) si_kp.inp OK ( 9.24 sec) tmol.inp OK ( 2.59 sec) ch2o.inp OK ( 1.50 sec) ch2o_print.inp OK ( 1.50 sec) ch2o_cube.inp OK ( 3.06 sec) ch2o_dens.inp OK ( 3.41 sec) ch2o_loc.inp OK ( 3.26 sec) ch2o_mos.inp OK ( 1.97 sec) si_print.inp OK ( 9.00 sec) si_band.inp OK ( 7.85 sec) H2O-geo-pdos.inp OK ( 1.36 sec) graphite-stm.inp OK ( 24.86 sec) si_dos.inp OK ( 7.69 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/xTB/regtest-3 (140 of 301) done in 106.73 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/Fist/regtest-5 JAC.inp OK ( 29.18 sec) JAC_us.inp OK ( 28.60 sec) JAC_gen.inp OK ( 29.08 sec) arginine.inp OK ( 1.47 sec) arginine0.inp OK ( 1.27 sec) arginine_crossC.inp OK ( 1.34 sec) water_reord.inp OK ( 2.92 sec) phenobenz.inp OK ( 1.63 sec) liquid.inp OK ( 4.78 sec) wat125.inp OK ( 2.24 sec) wat125_Tanneal.inp OK ( 2.09 sec) wat125_Tanneal_restart.inp OK ( 2.12 sec) argon_GENPOT.inp OK ( 2.32 sec) H2O-1-GENPOT.inp OK ( 1.09 sec) H2O-1-GENPOT-2.inp OK ( 1.04 sec) argon_GENPOT_fcc-ql.inp OK ( 1.86 sec) H2OFe-5_75.inp OK ( 4.56 sec) acn-2.inp OK ( 3.32 sec) H2OFe-5_75-2.inp OK ( 3.27 sec) I3.inp OK ( 1.41 sec) water_tip4p.inp OK ( 3.09 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/Fist/regtest-5 (141 of 301) done in 128.67 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-lrigpw H2He_tz2p_lri.inp OK ( 19.13 sec) H2_tz2p_lri_diag.inp OK ( 5.71 sec) H2_tz2p_lri_ot.inp OK ( 5.44 sec) O2_opt_lribas.inp OK ( 11.50 sec) O2_opt_lribas_contract.inp OK ( 10.24 sec) O2_debug_ints.inp OK ( 23.07 sec) H2O_lri_stress.inp OK ( 6.96 sec) H2O_lri_inv_autoselect.inp OK ( 3.59 sec) H2O_lri_shg.inp OK ( 7.45 sec) H2O_lri_molopt.inp OK ( 19.55 sec) H2O_lri_ppl.inp OK ( 18.17 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-lrigpw (142 of 301) done in 130.82 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/Fist/regtest-6 NaCl_fe.inp OK ( 7.84 sec) water_3_ddist.inp OK ( 3.09 sec) JAC_distr.inp OK ( 31.08 sec) H2O-32_PME_distr.inp OK ( 1.91 sec) cf_genpot.inp OK ( 1.14 sec) Si_tersoff_rcut.inp OK ( 5.44 sec) Si_tersoff.inp OK ( 1.92 sec) Si_tersoff_2.inp OK ( 7.99 sec) Si_tersoff_3.inp OK ( 2.51 sec) C_tersoff.inp OK ( 1.62 sec) SiH_tersoff.inp OK ( 1.05 sec) ethene_colv1_g.inp OK ( 2.31 sec) ethene_colv2_g.inp OK ( 2.34 sec) nh3-meta-1_g.inp OK ( 2.17 sec) water_3_ddist_g.inp OK ( 2.92 sec) water_3_dist_g.inp OK ( 3.18 sec) water_3_dist_centers.inp OK ( 3.13 sec) water_3_dist_centers2.inp OK ( 3.03 sec) water_3_dist_centers3.inp OK ( 3.04 sec) cubane_15.inp OK ( 2.05 sec) cubane_0.inp OK ( 2.17 sec) cf_genpot_debug.inp OK ( 1.43 sec) uo2_buckmorse_nve.inp OK ( 4.69 sec) water_3_dist_xyz.inp OK ( 2.95 sec) argon_ext.inp OK ( 2.00 sec) extern_pot-test-01.inp OK ( 0.94 sec) extern_pot-test-02.inp OK ( 1.05 sec) extern_pot-test-03.inp OK ( 0.93 sec) siepmann_sprik_top.inp OK ( 2.36 sec) siepmann_sprik_fcc.inp OK ( 2.38 sec) siepmann_sprik_OH.inp OK ( 2.84 sec) siepmann_sprik_H3O.inp OK ( 2.96 sec) siepmann_sprik_O.inp OK ( 2.55 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/Fist/regtest-6 (143 of 301) done in 119.02 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp OK ( 19.75 sec) h2o_pbe0_admm-none_mom_s1.inp OK ( 18.43 sec) h2o_pbe0_admm-none_mom_s2.inp OK ( 25.58 sec) h2o_pbe0_admm-none_t1.inp OK ( 18.36 sec) h2o_pbe0_admm-none_mom_t2.inp OK ( 24.40 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-mom-2 (144 of 301) done in 106.51 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-hybrid-4 H2_PW_HFX.inp OK ( 4.98 sec) CH4-PBE0_TC.inp OK ( 12.83 sec) CH3-PBE0_TC.inp OK ( 15.28 sec) CH3-PBE0_TC_LRC.inp OK ( 20.15 sec) CH4-PBE0_TC_LRC.inp OK ( 18.64 sec) farming-1.inp OK ( 29.84 sec) Ne_hybrid-rcam-b3lyp_tc.inp OK ( 3.39 sec) Ne-periodic-shortrange.inp OK ( 26.17 sec) wB97X-V.inp OK ( 8.60 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-hybrid-4 (145 of 301) done in 139.89 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp OK ( 18.43 sec) Ar_mixed_periodic_cuboidal.inp OK ( 21.15 sec) Ar_mixed_periodic_cylindrical.inp OK ( 21.53 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp OK ( 4.41 sec) Ar_neumann.inp OK ( 38.10 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-ps-implicit-1-2 (146 of 301) done in 103.62 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp OK ( 14.85 sec) CH3-BP-MO_NO_DIAG.inp OK ( 15.25 sec) CH3-BP-NONE.inp OK ( 15.31 sec) CH3-BP-NONE_OT_OFF.inp OK ( 17.99 sec) CH3-BP-NO_CORR_GPW.inp OK ( 11.35 sec) CH3-BP-NO_CORR_GAPW.inp OK ( 18.67 sec) H2O-admm-emd.inp OK ( 12.51 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-admm-1 (147 of 301) done in 105.93 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-gapw-3 CO.inp OK ( 9.98 sec) CO_xastpxhh.inp OK ( 25.23 sec) CO_xastpval.inp OK ( 2.61 sec) CO_xastpxhh_loclist.inp OK ( 5.79 sec) CO_xes_core1homo0.inp OK ( 12.58 sec) CO_xes_core0.5.inp OK ( 23.41 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-gapw-3 (148 of 301) done in 79.59 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/Fist/regtest-5-vib wat_freq.inp OK ( 1.36 sec) wat_freq_norot.inp OK ( 1.27 sec) wat_freq_freeze.inp OK ( 1.16 sec) wat_mode_sel.inp OK ( 1.12 sec) wat_mode_sel_range.inp OK ( 1.14 sec) wat_md_vib_init.inp OK ( 1.03 sec) ethene-vib-mode-sel-int.inp OK ( 1.74 sec) N3dye_geoopt.inp OK ( 31.66 sec) N3dye_vib_bfgs.inp OK ( 7.60 sec) N3dye_vib_bfgs2.inp OK ( 3.35 sec) N3dye_vib_inv_atoms.inp OK ( 3.66 sec) N3dye_vib_restart_vec3.inp OK ( 3.53 sec) N3dye_vib_restart_vec2.inp OK ( 1.48 sec) N3dye_vib_restart_vec.inp OK ( 3.38 sec) N3dye_vib_restart_vec4.inp OK ( 1.50 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/Fist/regtest-5-vib (149 of 301) done in 64.99 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp OK ( 11.16 sec) CH4-BP-CAUCHY_SUBSPACE.inp OK ( 9.52 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp OK ( 11.29 sec) CH4-BP-CAUCHY.inp OK ( 9.93 sec) CH4-BP-CAUCHY_OT_OFF.inp OK ( 11.15 sec) H2+-BLOCKED-PURIFY-OFF.inp OK ( 11.40 sec) H2+-BLOCKED-PURIFY-FULL.inp OK ( 11.48 sec) admm_dbcsr_thread_dist.inp OK ( 26.39 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-admm-3 (150 of 301) done in 102.33 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp OK ( 67.98 sec) H2O_mixed_periodic_cylindrical.inp OK ( 29.95 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-ps-implicit-2-3 (151 of 301) done in 97.93 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-kind ch2o_1.inp OK ( 2.64 sec) ch2o_2.inp OK ( 2.54 sec) ch2o_3.inp OK ( 2.40 sec) ch2o_4.inp OK ( 2.54 sec) ch2o_5.inp OK ( 2.42 sec) ch2o_6.inp OK ( 2.58 sec) ch2o_7.inp OK ( 2.80 sec) ch2o_8.inp OK ( 2.59 sec) ch2o_9.inp OK ( 2.44 sec) H2_upf.inp OK ( 18.29 sec) H2O_upf.inp OK ( 32.60 sec) CH2O_upf.inp OK ( 39.39 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-kind (152 of 301) done in 113.23 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-admm-dm CH3-BP-McWeeny.inp OK ( 18.13 sec) CH3-BP-NONE_DM.inp OK ( 15.30 sec) CH3-BP-NONE_DM_OT_OFF.inp OK ( 18.88 sec) CH4-BP-NONE_DM.inp OK ( 10.16 sec) CH4-BP-NONE_DM_OT_OFF.inp OK ( 11.93 sec) 2H2O-BLOCKED-NONE_DM.inp OK ( 9.44 sec) H2+-BLOCKED-NONE_DM.inp OK ( 11.23 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-admm-dm (153 of 301) done in 95.07 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp OK ( 15.65 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp OK ( 18.14 sec) CH3-BP-CAUCHY.inp OK ( 15.68 sec) CH3-BP-CAUCHY_OT_OFF.inp OK ( 17.72 sec) CH4-BP-MO_DIAG.inp OK ( 9.53 sec) CH4-BP-MO_NO_DIAG.inp OK ( 9.83 sec) CH4-BP-NONE.inp OK ( 10.10 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-admm-2 (154 of 301) done in 96.65 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-pexsi test_pexsi_md.inp OK ( 15.84 sec) test_pexsi.inp OK ( 10.05 sec) test_entropic_pexsi.inp OK ( 23.72 sec) rho_mixing_pexsi.inp OK ( 40.03 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-pexsi (155 of 301) done in 89.64 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-sparsity Ar-ref-1.inp OK ( 4.14 sec) Ar-ref-2.inp OK ( 4.32 sec) Ar-ref-3.inp OK ( 15.45 sec) Ar-ref-4.inp OK ( 19.11 sec) Ar-ref-5.inp OK ( 8.57 sec) Ar-ref-6.inp OK ( 9.83 sec) Ar-ref-7.inp OK ( 9.05 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-sparsity (156 of 301) done in 70.47 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-almo-1 almo-x.inp OK ( 9.93 sec) almo-guess.inp OK ( 23.84 sec) almo-scf.inp OK ( 25.95 sec) almo-d.inp OK ( 39.41 sec) almo-fullx.inp OK ( 11.64 sec) almo-fullx-then-scf.inp OK ( 17.57 sec) almo-then-wannier.inp OK ( 13.02 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-almo-1 (157 of 301) done in 141.37 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/SE/regtest-4 4ring1.inp OK ( 7.09 sec) 4ring2.inp OK ( 6.24 sec) 5ring1.inp OK ( 6.10 sec) 5ring2.inp OK ( 6.25 sec) 5ring3.inp OK ( 6.39 sec) 6ring1.inp OK ( 7.14 sec) 6ring2.inp OK ( 6.34 sec) 6ring3.inp OK ( 5.98 sec) 6ring4.inp OK ( 6.39 sec) 6ring5.inp OK ( 6.22 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/SE/regtest-4 (158 of 301) done in 64.14 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-ot-2 N3-1.inp OK ( 1.88 sec) N3-2.inp OK ( 5.92 sec) N3-3.inp OK ( 5.80 sec) N3-4.inp OK ( 6.00 sec) N3-5.inp OK ( 12.14 sec) N3-6.inp OK ( 5.91 sec) N3-7.inp OK ( 7.01 sec) N3-8.inp OK ( 4.94 sec) N3-9.inp OK ( 4.62 sec) N3-10.inp OK ( 3.53 sec) H2O-sic-ad-1.inp OK ( 2.18 sec) H2O-sic-ad-2.inp OK ( 2.72 sec) H-1.inp OK ( 1.70 sec) H-2.inp OK ( 1.69 sec) H2O-1.inp OK ( 1.64 sec) H2O.inp OK ( 4.08 sec) H2O-dist-1.inp OK ( 2.52 sec) H2O-dist-2.inp OK ( 2.54 sec) H2O-dist-3.inp OK ( 2.59 sec) H2O-dist-4.inp OK ( 2.67 sec) H2O-dist-8.inp OK ( 1.68 sec) H2_trip.inp OK ( 2.24 sec) C-sic-1.inp OK ( 4.87 sec) C-sic-2.inp OK ( 3.51 sec) C_ot.inp OK ( 2.40 sec) C_fermi.inp OK ( 1.95 sec) Al_fermi.inp OK ( 9.28 sec) H2O-plan-2.inp OK ( 4.34 sec) H2O-plan-3.inp OK ( 4.80 sec) H2O-broy.inp OK ( 2.29 sec) H2O-dist-17.inp OK ( 1.50 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-ot-2 (159 of 301) done in 120.96 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-polar h2o_LRraman.inp OK ( 2.42 sec) h2o_LRraman_loc.inp OK ( 28.78 sec) h2o_LRraman_noort.inp OK ( 16.17 sec) H2O_md_polar.inp OK ( 39.82 sec) xTB_LRraman.inp OK ( 1.42 sec) xTB_LRraman_loc.inp OK ( 1.37 sec) h2o_LRraman_LRI.inp OK ( 4.90 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-polar (160 of 301) done in 94.87 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp OK ( 13.71 sec) H2O-hybrid-b3lyp_shortcut.inp OK ( 9.80 sec) H2O-hybrid-pbe0_shortcut.inp OK ( 8.84 sec) Li-hybrid-rcam-b3lyp.inp OK ( 14.18 sec) Ne-hybrid-rcam-b3lyp.inp OK ( 5.55 sec) Li-hybrid-MCY3.inp OK ( 19.63 sec) Ne-hybrid-MCY3.inp OK ( 8.58 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-hybrid-3 (161 of 301) done in 80.29 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp OK ( 1.31 sec) UO2-2x2x2-coord-scaled-3.inp OK ( 1.39 sec) UO2-2x2x2-binary_restart-1.inp OK ( 1.47 sec) UO2-2x2x2-binary_restart-2.inp OK ( 1.56 sec) UO2-2x2x2-binary_restart-3.inp OK ( 1.63 sec) UO2-2x2x2-binary_restart-4.inp OK ( 1.67 sec) UO2-2x2x2-binary_restart-cs-1.inp OK ( 1.73 sec) UO2-2x2x2-binary_restart-cs-2.inp OK ( 1.81 sec) UO2-2x2x2-binary_restart-cs-3.inp OK ( 1.92 sec) UO2-2x2x2-binary_restart-cs-4.inp OK ( 2.09 sec) UO2-2x2x2-binary_restart-scaled-1.inp OK ( 1.76 sec) UO2-2x2x2-binary_restart-scaled-2.inp OK ( 1.64 sec) UO2-2x2x2-binary_restart-scaled-3.inp OK ( 1.74 sec) UO2-2x2x2-binary_restart-scaled-4.inp OK ( 1.95 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp OK ( 2.00 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp OK ( 2.09 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp OK ( 2.04 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp OK ( 2.20 sec) UO2-switch2binary_restart-1.inp OK ( 1.93 sec) UO2-switch2binary_restart-2.inp OK ( 1.92 sec) UO2-switch2binary_restart-3.inp OK ( 1.98 sec) UO2-2x2x2-binary_restart-cs-5.inp OK ( 2.11 sec) UO2-2x2x2-binary_restart-cs-6.inp OK ( 2.11 sec) UO2-2x2x2-binary_restart-cs-7.inp OK ( 2.68 sec) UO2-2x2x2-binary_restart-cs-8.inp OK ( 3.42 sec) UO2-2x2x2-non-harm-cs.inp OK ( 4.26 sec) UO2-2x2x2-genpot_units.inp OK ( 1.88 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp OK ( 1.71 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp OK ( 2.43 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp OK ( 1.80 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp OK ( 3.06 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp OK ( 1.48 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp OK ( 2.67 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp OK ( 1.77 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp OK ( 2.81 sec) UO2-2x2x2-cascade-1.inp OK ( 4.92 sec) UO2-2x2x2-nocs2cs-nve-1.inp OK ( 1.62 sec) UO2-2x2x2-nocs2cs-nve-2.inp OK ( 1.99 sec) UO2-2x2x2-nocs2cs-nve-3.inp OK ( 1.67 sec) UO2-2x2x2-nocs2cs-nvt-1.inp OK ( 1.61 sec) UO2-2x2x2-nocs2cs-nvt-2.inp OK ( 1.79 sec) UO2-2x2x2-nocs2cs-nvt-3.inp OK ( 1.49 sec) UO2-2x2x2-nocs2cs-npt-1.inp OK ( 1.64 sec) UO2-2x2x2-nocs2cs-npt-2.inp OK ( 2.01 sec) UO2-2x2x2-nocs2cs-npt-3.inp OK ( 1.69 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp OK ( 1.61 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp OK ( 1.87 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp OK ( 1.53 sec) UO2-2x2x2-geo_opt-bfgs.inp OK ( 1.88 sec) UO2-2x2x2-geo_opt-cg.inp OK ( 1.41 sec) UO2-2x2x2-geo_opt-lbfgs.inp OK ( 1.44 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp OK ( 2.86 sec) UO2-2x2x2-cs-geo_opt-cg.inp OK ( 1.38 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp OK ( 1.48 sec) UO2-4x4x4-fixd.inp OK ( 4.39 sec) UO2-4x4x4-cs-fixd.inp OK ( 5.27 sec) UO2-4x4x4-cs-fixd-restart.inp OK ( 5.59 sec) UO2-4x4x4-cs-fixd-nvt.inp OK ( 5.80 sec) UO2-4x4x4-cs-fixd-npt.inp OK ( 4.91 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/Fist/regtest-7-2 (162 of 301) done in 133.88 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-md-extrap extrap-1.inp OK ( 4.39 sec) extrap-2.inp OK ( 4.71 sec) extrap-3.inp OK ( 4.85 sec) extrap-4.inp OK ( 5.46 sec) extrap-5.inp OK ( 4.53 sec) extrap-6.inp OK ( 4.67 sec) extrap-7.inp OK ( 5.30 sec) extrap-8.inp OK ( 4.23 sec) extrap-9.inp OK ( 5.19 sec) extrap-10.inp OK ( 4.78 sec) extrap-1-far.inp OK ( 4.27 sec) extrap-2-far.inp OK ( 4.20 sec) extrap-3-far.inp OK ( 4.32 sec) extrap-4-far.inp OK ( 4.46 sec) extrap-5-far.inp OK ( 4.14 sec) extrap-6-far.inp OK ( 4.44 sec) extrap-7-far.inp OK ( 5.10 sec) extrap-8-far.inp OK ( 4.36 sec) extrap-9-far.inp OK ( 5.38 sec) extrap-10-far.inp OK ( 4.32 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-md-extrap (163 of 301) done in 93.11 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-hfx-block H2-block-01.inp OK ( 42.93 sec) H2-block-02.inp OK ( 43.75 sec) H2-block-03.inp OK ( 41.75 sec) H2-block-04.inp OK ( 41.19 sec) H2-block-05.inp OK ( 10.28 sec) H2-block-06.inp OK ( 106.65 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-hfx-block (164 of 301) done in 286.55 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-rtp-2 H2-emd_CN.inp OK ( 3.90 sec) H2-emd_EM.inp OK ( 5.21 sec) H2-emd_ETRS_PADE.inp OK ( 4.34 sec) H2-rtp_CN.inp OK ( 3.93 sec) H2-rtp_ETRS_PADE.inp OK ( 3.84 sec) H2-emd_restart.inp OK ( 4.20 sec) H2-emd_restart-1.inp OK ( 2.36 sec) H2-rtp_restart.inp OK ( 3.75 sec) H2-rtp_restart-1.inp OK ( 2.02 sec) H2-rtp-efield.inp OK ( 5.50 sec) H2-emd-efield.inp OK ( 7.39 sec) H2-emd-efield-ramp.inp OK ( 7.00 sec) H2-emd-efield-custom.inp OK ( 6.82 sec) H2-rtp_ETRS_ARNOLDI.inp OK ( 3.78 sec) H2-emd_ETRS_ARNOLDI.inp OK ( 11.29 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-rtp-2 (165 of 301) done in 75.32 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp OK ( 1.91 sec) H2O-32-dftb-ls-8.inp OK ( 2.04 sec) H2O-32-dftb-trs4-dyn.inp OK ( 1.76 sec) H2_curvy-1.inp OK ( 6.10 sec) H2_curvy-2.inp OK ( 16.64 sec) H2_curvy-3.inp OK ( 6.68 sec) H2O-chebyshev-01.inp OK ( 4.37 sec) H2O-ewindow-01.inp OK ( 15.56 sec) H2O-dft-ecube.inp OK ( 11.83 sec) H2O-dipole.inp OK ( 8.99 sec) H2O-restart-write.inp OK ( 9.21 sec) H2O-restart-read.inp OK ( 4.68 sec) H2O-restart-read-curvy.inp OK ( 6.10 sec) H2O-curvy-prop.inp OK ( 10.65 sec) H2O-dftb-tc2-1.inp OK ( 1.93 sec) H2O-dftb-tc2-2.inp OK ( 1.89 sec) ch4_DIIS-TRS4.inp OK ( 3.42 sec) cho_DIIS-TRS4.inp OK ( 4.25 sec) C_TRS4.inp OK ( 114.46 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-dm-ls-scf-3 (166 of 301) done in 232.46 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp OK ( 1.56 sec) H2O-qmmm-gauss-14-geep-3.inp OK ( 1.72 sec) H2O-qmmm-gauss-14-geep-4.inp OK ( 1.72 sec) H2O-qmmm-gauss-14-geep-5.inp OK ( 1.79 sec) H2O-qmmm-gauss-14-geep-6.inp OK ( 1.63 sec) H2O-qmmm-gauss-14-geep-7.inp OK ( 1.51 sec) H2O-qmmm-gauss-14-geep-8.inp OK ( 1.60 sec) H2O-qmmm-gauss-14-geep-9.inp OK ( 1.55 sec) H2O-qmmm-gauss-14-geep-10.inp OK ( 1.66 sec) H2O-qmmm-gauss-14-geep-11.inp OK ( 1.60 sec) H2O-qmmm-gauss-14-geep-12.inp OK ( 1.72 sec) H2O-qmmm-gauss-14-geep-13.inp OK ( 1.70 sec) H2O-qmmm-gauss-14-geep-14.inp OK ( 2.15 sec) H2O-qmmm-gauss-14-geep-15.inp OK ( 4.04 sec) H2O-qmmm-gauss-14-geep-16.inp OK ( 4.16 sec) H2O-qmmm-gauss-14-geep-17.inp OK ( 4.32 sec) H2O-qmmm-gauss-14-geep-18.inp OK ( 5.32 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QMMM/QS/regtest-2-erf (167 of 301) done in 39.76 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-gpw-2-2 H2O-meta_kinds.inp OK ( 11.70 sec) H2O-meta.inp OK ( 11.36 sec) H2O-meta_res0.inp OK ( 5.76 sec) H2O-meta_res1.inp OK ( 3.69 sec) H2O-meta_res2.inp OK ( 7.44 sec) H2O-meta_res3.inp OK ( 8.04 sec) H2O-tpss.inp OK ( 6.70 sec) H2O-tpss_new.inp OK ( 6.19 sec) farming.inp OK ( 9.39 sec) H2O-meta_coord.inp OK ( 12.84 sec) H2O-meta_coord_1.inp OK ( 7.72 sec) H2O-meta_coord_2.inp OK ( 8.05 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-gpw-2-2 (168 of 301) done in 98.86 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/LIBTEST test_01.inp OK ( 13.81 sec) test_02.inp OK ( 4.53 sec) test_pw.inp OK ( 1.30 sec) test_pw_02.inp OK ( 0.94 sec) test_pw_03.inp OK ( 0.86 sec) test_pw_04.inp OK ( 2.99 sec) test_pw_05.inp OK ( 0.88 sec) test_cp_fm_gemm_01.inp OK ( 0.99 sec) test_cp_fm_gemm_02.inp OK ( 1.70 sec) eig.inp OK ( 0.87 sec) dbcsr_mm_blas.inp OK ( 0.97 sec) dbcsr_multistack.inp OK ( 1.14 sec) dbcsr_types.inp OK ( 1.23 sec) dbcsr_blocks_01.inp OK ( 1.36 sec) dbcsr_blocks_02.inp OK ( 1.40 sec) dbcsr_blocks_03.inp OK ( 1.22 sec) dbcsr_blocks_04.inp OK ( 1.18 sec) dbcsr_blocks_05.inp OK ( 1.17 sec) dbcsr_types_01.inp OK ( 1.10 sec) dbcsr_types_02.inp OK ( 1.19 sec) dbcsr_types_03.inp OK ( 1.14 sec) dbcsr_types_04.inp OK ( 1.05 sec) dbcsr_types_05.inp OK ( 1.07 sec) dbcsr_io_1.inp OK ( 0.96 sec) dbcsr_order_N.inp OK ( 10.76 sec) test_eri_mme_accuracy.inp OK ( 7.78 sec) test_eri_mme_accuracy_longrange.inp OK ( 8.74 sec) test_eri_mme_accuracy_yukawa.inp OK ( 8.49 sec) test_eri_mme_performance.inp OK ( 11.86 sec) test_minimax.inp OK ( 1.95 sec) test_shg_integrals_01.inp OK ( 12.04 sec) test_shg_integrals_02.inp OK ( 2.48 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/LIBTEST (169 of 301) done in 109.13 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-hfx-stress ch3-admm.inp OK ( 22.46 sec) ch3.inp OK ( 27.87 sec) ch4-admm.inp OK ( 24.80 sec) h2o.inp OK ( 17.74 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-hfx-stress (170 of 301) done in 92.87 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/Fist/regtest-3 silicon_cluster.inp OK ( 1.24 sec) silicon_cluster_2.inp OK ( 1.37 sec) silicon_cluster_3.inp OK ( 1.20 sec) silicon_cluster_4.inp OK ( 1.80 sec) silicon_cluster_5.inp OK ( 1.30 sec) silicon_cluster_6.inp OK ( 1.27 sec) al2o3.inp OK ( 6.02 sec) al2o3-res.inp OK ( 10.71 sec) nh3_4x6.inp OK ( 1.95 sec) nh3_4x6_npt.inp OK ( 1.75 sec) nh3_dist.inp OK ( 1.94 sec) nh3_dist_npt.inp OK ( 2.11 sec) cu_eam_0.inp OK ( 1.31 sec) cu_eam_1.inp OK ( 1.37 sec) cu_eam_2.inp OK ( 1.33 sec) cu_eam_3.inp OK ( 4.30 sec) NaCl.inp OK ( 2.75 sec) NaCl-H2O.inp OK ( 1.77 sec) water_2_TS.inp OK ( 8.37 sec) water_2_TS_CG.inp OK ( 18.70 sec) argon.inp OK ( 3.49 sec) 2d_pot.inp OK ( 1.20 sec) ace_ala_nme.inp OK ( 1.54 sec) ace_ala_nme-ambconn.inp OK ( 1.61 sec) ace_ala_nme-amber.inp OK ( 0.97 sec) agpt.inp OK ( 2.18 sec) flibe_nopol.inp OK ( 1.12 sec) fli_nopol_small1.inp OK ( 1.00 sec) fli_nopol_small2.inp OK ( 1.02 sec) fli_nopol_small3.inp OK ( 0.90 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/Fist/regtest-3 (171 of 301) done in 87.61 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-nmr-5 h2o-gapw-1.inp OK ( 6.78 sec) h2o-gapw-3.inp OK ( 7.69 sec) h2o-gapw-4.inp OK ( 5.28 sec) o2-gapw-uks-1.inp OK ( 16.70 sec) o2-gapw-uks-3.inp OK ( 16.90 sec) o2-gapw-uks-4.inp OK ( 11.12 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-nmr-5 (172 of 301) done in 64.47 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-almo-trustr BN-cg.inp OK ( 34.41 sec) FHchain-dogleg.inp OK ( 76.85 sec) water-ionic-md-cauchy.inp OK ( 14.89 sec) ice-block-diag-trustr.inp OK ( 52.37 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-almo-trustr (173 of 301) done in 178.53 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-sccs-1 H2O_sccs_td_fft.inp OK ( 29.07 sec) H2O_sccs_td_cd5_fg.inp OK ( 34.16 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-sccs-1 (174 of 301) done in 63.22 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-dm-ls-scf-1 H2-big-1.inp OK ( 4.76 sec) H2-big-2.inp OK ( 4.80 sec) H2-big-3.inp OK ( 4.86 sec) H2-big-4.inp OK ( 4.77 sec) H2-big-5.inp OK ( 2.46 sec) H2-big-6.inp OK ( 2.38 sec) H2-big-7.inp OK ( 8.04 sec) H2-big-8.inp OK ( 7.75 sec) H2-big-9.inp OK ( 4.56 sec) H2-big-10.inp OK ( 17.37 sec) H2-big-11.inp OK ( 32.96 sec) H2-big-12.inp OK ( 4.53 sec) H2O-32-se-ls-2.inp OK ( 4.64 sec) H2-big-nimages.inp OK ( 4.76 sec) H2O-32-dftb-ls-2.inp OK ( 1.90 sec) H2O-32-dftb-ls-2-2.inp OK ( 4.19 sec) H2O-32-dftb-ls-3.inp OK ( 1.83 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-dm-ls-scf-1 (175 of 301) done in 116.55 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp OK ( 14.10 sec) RI_laplace_MP2_CH3.inp OK ( 17.57 sec) RI_laplace_MP2_CH3_svd.inp OK ( 17.78 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-ri-laplace-mp2 (176 of 301) done in 49.45 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp OK ( 11.20 sec) CH_BeckeRoussel_R_1.0.inp OK ( 12.95 sec) H2O_BeckeRoussel_R_0.0.inp OK ( 3.89 sec) H2O_BeckeRoussel_R_1.0.inp OK ( 3.80 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp OK ( 1.64 sec) CH_LDA_HOLE_T_C_LR_1.0.inp OK ( 4.46 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp OK ( 2.86 sec) CH_PBE_HOLE_T_C_LR_1.0.inp OK ( 11.86 sec) CH_GV09_1.0.inp OK ( 17.94 sec) H2O_GV09_1.0.inp OK ( 21.69 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-hole-funct (177 of 301) done in 92.28 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp OK ( 27.08 sec) H2O_sccs_td_cd5_geo_opt.inp OK ( 33.68 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-sccs-3 (178 of 301) done in 60.75 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-tddfpt H2O_tddfpt-s-1.inp OK ( 3.82 sec) H2O_tddfpt-t-1.inp OK ( 3.41 sec) NO_tddfpt-s-1.inp OK ( 14.63 sec) NO_tddfpt-t-1.inp OK ( 15.26 sec) H2O_tddfpt-s-2.inp OK ( 3.94 sec) H2O_tddfpt-t-2.inp OK ( 3.93 sec) NO_tddfpt-t-2.inp OK ( 16.25 sec) H2O_tddfpt-s-3.inp OK ( 3.72 sec) H2O_tddfpt-t-3.inp OK ( 4.57 sec) NO_tddfpt-s-3.inp OK ( 9.55 sec) NO_tddfpt-t-3.inp OK ( 16.18 sec) H2O_tddfpt_NTO.inp OK ( 6.45 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-tddfpt (179 of 301) done in 101.72 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp OK ( 3.52 sec) C4H10-qmmm-gauss-1.inp OK ( 2.61 sec) C4H10-qmmm-gauss-2.inp OK ( 3.14 sec) C4H10-qmmm-gauss-3.inp OK ( 4.64 sec) C4H10-qmmm-gauss-4.inp OK ( 4.61 sec) C4H10-qmmm-gauss-5.inp OK ( 4.63 sec) C4H10-qmmm-gauss-6.inp OK ( 4.66 sec) C4H10-qmmm-gauss-7.inp OK ( 4.52 sec) C4H10-qmmm-gauss-9.inp OK ( 3.03 sec) C4H10-qmmm-gauss-10.inp OK ( 3.23 sec) C4H10-qmmm-gauss-11.inp OK ( 5.68 sec) C11H24-qmmm-gauss-0.inp OK ( 6.81 sec) sio2-qmmm-gauss-1.inp OK ( 6.74 sec) sio2-qmmm-gauss-2.inp OK ( 6.09 sec) sio2-qmmm-gauss-3.inp OK ( 3.70 sec) constr.inp OK ( 10.17 sec) C4H10-qmmm-gauss-12.inp OK ( 4.44 sec) constr_hb_mm.inp OK ( 8.31 sec) constr_hb_qm.inp OK ( 7.57 sec) water_3_dist.inp OK ( 3.53 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QMMM/QS/regtest-3 (180 of 301) done in 101.62 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-gpw-5 si8_pmix.inp OK ( 14.10 sec) si8_kerker.inp OK ( 13.55 sec) si8_pulay.inp OK ( 13.17 sec) si8_broy.inp OK ( 15.45 sec) si8_pulay_md.inp OK ( 61.00 sec) si8_pulay_skip.inp OK ( 22.92 sec) si8_pulay_reduce.inp OK ( 14.14 sec) si8_pulay_restore.inp OK ( 15.11 sec) si8_pulay_inverse.inp OK ( 14.84 sec) si8_pulay_inv_dbcsr.inp OK ( 15.38 sec) si8_pulay_off.inp OK ( 13.96 sec) si8_pmix_nosmear_mocubes.inp OK ( 14.48 sec) si8_pulay_mocubes.inp OK ( 14.85 sec) si7c_kerker_test4.inp OK ( 16.66 sec) si7c_kerker_test4_nopmix.inp OK ( 16.54 sec) si7c_pulay_gapw.inp OK ( 19.81 sec) si7c_broy_gapw.inp OK ( 24.00 sec) si7c_broy_gapw_a04_atomic.inp OK ( 28.12 sec) si7c_broy_gapw_a04_restart.inp OK ( 6.66 sec) si7c_broy_gapw_a04_nopmix.inp OK ( 29.35 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-gpw-5 (181 of 301) done in 384.11 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp OK ( 1.52 sec) H2O-qmmm-gauss-14-geep-3.inp OK ( 1.71 sec) H2O-qmmm-gauss-14-geep-4.inp OK ( 1.52 sec) H2O-qmmm-gauss-14-geep-5.inp OK ( 1.51 sec) H2O-qmmm-gauss-14-geep-6.inp OK ( 1.60 sec) H2O-qmmm-gauss-14-geep-7.inp OK ( 1.56 sec) H2O-qmmm-gauss-14-geep-8.inp OK ( 1.67 sec) H2O-qmmm-gauss-14-geep-9.inp OK ( 1.88 sec) H2O-qmmm-gauss-14-geep-10.inp OK ( 2.25 sec) H2O-qmmm-gauss-14-geep-11.inp OK ( 1.63 sec) H2O-qmmm-gauss-14-geep-12.inp OK ( 1.62 sec) H2O-qmmm-gauss-14-geep-13.inp OK ( 1.68 sec) H2O-qmmm-gauss-14-geep-14.inp OK ( 1.87 sec) H2O-qmmm-gauss-14-geep-15.inp OK ( 1.84 sec) H2O-qmmm-gauss-14-geep-16.inp OK ( 1.98 sec) H2O-qmmm-gauss-14-geep-17.inp OK ( 2.12 sec) H2O-qmmm-gauss-14-geep-18.inp OK ( 9.16 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QMMM/QS/regtest-2-swave (182 of 301) done in 37.13 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/Fist/regtest-1-3 TNF2.inp OK ( 1.62 sec) TNF2_OPLS.inp OK ( 2.16 sec) H+.inp OK ( 1.77 sec) ef.inp OK ( 0.84 sec) h2o-32-g3x3-mult.inp OK ( 1.33 sec) 1atom_multipole.inp OK ( 1.27 sec) multipole_charge.inp OK ( 1.04 sec) multipole_charge_check.inp OK ( 1.04 sec) multipole_charge2.inp OK ( 1.04 sec) multipole_charge3.inp OK ( 0.92 sec) multipole_charge_dipole.inp OK ( 0.83 sec) multipole_charge_quadrupole.inp OK ( 1.04 sec) multipole_dipole.inp OK ( 0.95 sec) multipole_dipole_quadrupole.inp OK ( 0.89 sec) multipole_quadrupole.inp OK ( 0.90 sec) multipole_zero.inp OK ( 0.86 sec) deca_ala_include.inp OK ( 3.94 sec) multipole_ch_dip.dbg_f.inp OK ( 3.99 sec) multipole_ch_dip.dbg_f_real.inp OK ( 3.37 sec) multipole_ch_dip.dbg_f_rec.inp OK ( 7.51 sec) multipole_ch_dip_qu.dbg_f.inp OK ( 4.54 sec) multipole_ch_qu.dbg_f.inp OK ( 3.46 sec) multipole_ch_qu.dbg_f_real.inp OK ( 15.83 sec) multipole_ch_qu.dbg_f_rec.inp OK ( 10.62 sec) multipole_charge.dbg_f.inp OK ( 1.24 sec) multipole_charge.dbg_f_real.inp OK ( 2.45 sec) multipole_charge.dbg_f_rec.inp OK ( 1.20 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/Fist/regtest-1-3 (183 of 301) done in 76.68 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-nonortho graphite.inp OK ( 5.49 sec) graphite2.inp OK ( 5.62 sec) graphite3.inp OK ( 4.81 sec) graphite-stm.inp OK ( 51.40 sec) graphite-lumo.inp OK ( 12.02 sec) graph_b111.inp OK ( 91.35 sec) graph_b111_gapw.inp OK ( 102.65 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-nonortho (184 of 301) done in 273.32 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/NNP/regtest-1 H2O-64_NNP_MD.inp OK ( 9.16 sec) H2O_C-NNP_MD.inp OK ( 1.45 sec) H2O-64_C-NNP_MD.inp OK ( 14.09 sec) H2O-64_C-NNP_MD-NpT-numeric.inp OK ( 48.86 sec) H2O-64_C-NNP_biased_MD.inp OK ( 13.57 sec) H2O-64_C-NNP_biased_MD_restart.inp OK ( 14.40 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/NNP/regtest-1 (185 of 301) done in 101.54 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-cdft-4-3 HeH-noconstraint.inp OK ( 4.90 sec) HeH-cdft-newton-fd1.inp OK ( 15.75 sec) HeH-cdft-md-newton-1-1.inp OK ( 9.30 sec) HeH-cdft-md-broyden-5-1.inp OK ( 11.77 sec) HeH-cdft-md-broyden-5-5.inp OK ( 11.69 sec) HeH-mixed-cdft-md-newton-1-1.inp OK ( 11.99 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-cdft-4-3 (186 of 301) done in 65.39 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-cdft-3 HeH-noconstraint.inp OK ( 4.76 sec) HeH-cdft-state-1.inp OK ( 7.07 sec) HeH-cdft-state-2.inp OK ( 6.81 sec) HeH-mixed-cdft-1.inp OK ( 2.09 sec) HeH-mixed-cdft-2.inp OK ( 2.00 sec) HeH-mixed-cdft-3.inp OK ( 2.10 sec) HeH-mixed-cdft-11.inp OK ( 2.26 sec) HeH-mixed-cdft-4.inp OK ( 2.42 sec) HeH-mixed-cdft-5.inp OK ( 2.51 sec) HeH-mixed-cdft-6.inp OK ( 6.02 sec) HeH-mixed-cdft-7.inp OK ( 6.17 sec) HeH-mixed-cdft-12.inp OK ( 2.09 sec) HeH-mixed-cdft-8.inp OK ( 2.32 sec) HeH-mixed-cdft-9.inp OK ( 2.91 sec) HeH-mixed-cdft-10.inp OK ( 8.67 sec) HeH-mixed-cdft-13.inp OK ( 2.44 sec) HeH-mixed-cdft-14.inp OK ( 3.34 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-cdft-3 (187 of 301) done in 65.97 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-bs cu2cl6_m1_std.inp OK ( 37.26 sec) cu2cl6_m3_std.inp OK ( 36.05 sec) cu2cl6_m1_clp6cud9.inp OK ( 35.94 sec) cu2cl6_m3_clp6cud9.inp OK ( 33.86 sec) o2.inp OK ( 26.26 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-bs (188 of 301) done in 169.37 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp OK ( 11.75 sec) Cu-H2-qmmm-image-1-gpw.inp OK ( 12.38 sec) Cu-H2-qmmm-image-2.inp OK ( 11.66 sec) Cu-H2-qmmm-image-3.inp OK ( 18.38 sec) Cu-H2-qmmm-image-4.inp OK ( 4.61 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QMMM/QS/regtest-image (189 of 301) done in 58.78 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp OK ( 19.05 sec) RI_laplace_cubic_MP2_CH3.inp OK ( 24.21 sec) RI_laplace_cubic_MP2_CH3_svd.inp OK ( 23.98 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-ri-laplace-mp2-cubic (190 of 301) done in 67.24 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-mp2-4 H2O_NO_HFX.inp OK ( 21.31 sec) H2O_ADMM_MP2.inp OK ( 26.31 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-mp2-4 (191 of 301) done in 47.62 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/Fist/regtest-4 acn.inp OK ( 3.97 sec) nh3-meta-1.inp OK ( 2.30 sec) nh3-meta-ref.inp OK ( 1.42 sec) nh3-meta-ref2.inp OK ( 1.11 sec) nh3-meta-2.inp OK ( 2.35 sec) ethene_colv0.inp OK ( 2.49 sec) ethene_colv1.inp OK ( 2.36 sec) ethene_colv1_npt.inp OK ( 2.53 sec) ethene_colv2.inp OK ( 2.23 sec) ethene_colv2_npt.inp OK ( 2.64 sec) H2O-32_SPME_fp.inp OK ( 2.72 sec) H2O-restraint.inp OK ( 1.02 sec) ethene-restraint.inp OK ( 1.37 sec) ethene-restraint2.inp OK ( 1.29 sec) ethene-no-restraint.inp OK ( 1.31 sec) ethene-ck-restraint.inp OK ( 1.31 sec) H2O-restraint_3x3.inp OK ( 0.97 sec) nh3-restraint4x6.inp OK ( 1.47 sec) nh3-restraint-fixd.inp OK ( 1.47 sec) loop.inp OK ( 1.82 sec) pentadiene.inp OK ( 1.28 sec) cyhex.inp OK ( 1.31 sec) cycbut.inp OK ( 1.34 sec) H2O-1.inp OK ( 1.09 sec) H2O-2-mul0.inp OK ( 1.06 sec) H2O-2-ovwr.inp OK ( 1.03 sec) H2O-2-multi.inp OK ( 1.10 sec) H2O-2-multi-pw.inp OK ( 0.97 sec) h2o2_amber.inp OK ( 1.01 sec) gly_amber.inp OK ( 1.17 sec) mol_amber.inp OK ( 1.07 sec) acn_respa.inp OK ( 4.98 sec) nh3-restraint-fixd-2.inp OK ( 1.24 sec) nh3_wat-restraint-fixd-3.inp OK ( 1.99 sec) nh3_wat-restraint-fixd-4.inp OK ( 1.42 sec) nh3_bfgs.inp OK ( 1.19 sec) nh3_bfgs_r.inp OK ( 1.24 sec) ethene_colv1_growth.inp OK ( 2.23 sec) ethene_colv1_growth_lim.inp OK ( 2.34 sec) H2O-restraint_2.inp OK ( 1.15 sec) H2O-restraint_2r.inp OK ( 1.14 sec) nh3-meta-walks_1.inp OK ( 2.18 sec) nh3-meta-walks_2.inp OK ( 2.26 sec) nh3-meta-walks_1r.inp OK ( 2.21 sec) nh3-meta-walks_2r.inp OK ( 2.22 sec) H2O-meta-combine.inp OK ( 1.28 sec) lewis.inp OK ( 1.52 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/Fist/regtest-4 (192 of 301) done in 81.16 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/Fist/regtest-1-2 water_3.inp OK ( 2.93 sec) water_3_g3x3.inp OK ( 3.02 sec) water_3_dist.inp OK ( 3.05 sec) water32_hbonds_2.inp OK ( 1.33 sec) water_hbonds_dist.inp OK ( 2.89 sec) ethene.inp OK ( 1.61 sec) butane.inp OK ( 3.11 sec) deca_ala.inp OK ( 3.57 sec) deca_ala2.inp OK ( 1.73 sec) deca_ala2_xyz.inp OK ( 2.62 sec) deca_ala2_xyz_pdb.inp OK ( 1.93 sec) deca_ala3.inp OK ( 1.48 sec) deca_ala_reftraj.inp OK ( 1.47 sec) deca_ala4.inp OK ( 1.50 sec) deca_ala_reftraj2.inp OK ( 1.48 sec) deca_ala_reftraj3.inp OK ( 1.22 sec) deca_ala5.inp OK ( 1.67 sec) h2po4.inp OK ( 7.51 sec) multi_psf.inp OK ( 12.68 sec) multi_frag.inp OK ( 9.13 sec) multi_frag_check.inp OK ( 5.64 sec) deca_ala_intern.inp OK ( 1.05 sec) water_intern.inp OK ( 0.91 sec) argon_msst.inp OK ( 1.12 sec) argon_msst_damped.inp OK ( 1.06 sec) h2.inp OK ( 0.92 sec) h2_parse.inp OK ( 0.98 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/Fist/regtest-1-2 (193 of 301) done in 77.62 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-gpw-7 si8_pmix_otdiag.inp OK ( 16.38 sec) si8_broy_kry.inp OK ( 20.61 sec) si8_broy_kry_r.inp OK ( 51.92 sec) H2O-meta-mindisp.inp OK ( 11.76 sec) H2O-meta-mindisp2.inp OK ( 14.01 sec) si8_broy_lsd.inp OK ( 26.71 sec) md-01.inp OK ( 13.91 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-gpw-7 (194 of 301) done in 155.30 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp OK ( 7.25 sec) C11H24-qmmmgapw-gauss-0.inp OK ( 7.74 sec) H2O-qmmm-gapw-fdbg.inp OK ( 25.09 sec) H2O-qmmm-hfx.inp OK ( 12.99 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QMMM/QS/regtest-gapw (195 of 301) done in 53.07 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-mp2-2 Ne2.inp OK ( 46.75 sec) H2O-02.inp OK ( 21.98 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-mp2-2 (196 of 301) done in 68.73 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-mp2-3 H2O-03.inp OK ( 14.97 sec) CH3_GPW.inp OK ( 25.82 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-mp2-3 (197 of 301) done in 40.79 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp OK ( 73.73 sec) si8_noort_broy_wc_jacobi_ene2.inp OK ( 78.24 sec) si8_noort_broy_wc_jacobi_ene1.inp OK ( 75.05 sec) si8_noort_broy_wc_direct_ene.inp OK ( 76.44 sec) si8_lsd_broy_stm.inp OK ( 17.35 sec) si8_lsd_broy_wc_ene.inp OK ( 14.57 sec) si8_lsd_broy_wc.inp OK ( 15.24 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-gpw-6-2 (198 of 301) done in 350.61 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp OK ( 5.02 sec) H2O-VIB-MS-INT-2.inp OK ( 5.66 sec) vib-mixed.inp OK ( 12.45 sec) dip-mixed.inp OK ( 3.12 sec) vib-int-mixed.inp OK ( 50.11 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-ot-1-vib (199 of 301) done in 76.36 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-gpw-6-4 c8_kerker_gapw.inp OK ( 5.88 sec) c8_broy.inp OK ( 7.26 sec) c8_broy_gop.inp OK ( 14.40 sec) c8_broy_gapw.inp OK ( 10.92 sec) c8_broy_gapw_gop.inp OK ( 21.56 sec) Ne_nlcc_md.inp OK ( 12.93 sec) c8_broy_elpa.inp OK ( 7.65 sec) Ne_GAPW_nlcc_md.inp OK ( 11.36 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-gpw-6-4 (200 of 301) done in 91.96 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-stress LiH-stress-lda-rks.inp OK ( 11.45 sec) LiH-stress-lda-uks.inp OK ( 12.74 sec) LiH-stress-pbe-rks.inp OK ( 13.90 sec) LiH-stress-pbe-uks.inp OK ( 17.75 sec) SiC-stress-pbe-nlcc.inp OK ( 12.35 sec) SiC-stress-tpss.inp OK ( 80.58 sec) LiH-stress-pbe-uks-vdW.inp OK ( 18.38 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-stress (201 of 301) done in 167.16 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/Fist/regtest-2 H2O-32_ewald.inp OK ( 1.44 sec) H2O-32_PME.inp OK ( 1.66 sec) H2O-32_SPME.inp OK ( 1.32 sec) H2O-32_SPME_avg2.inp OK ( 1.04 sec) H2O-32_SPME_res_1.inp OK ( 1.07 sec) H2O-32_SPME_res_2.inp OK ( 1.04 sec) H2O-32_SPME_res_3.inp OK ( 1.07 sec) H2O-32_SPME_res_4.inp OK ( 1.12 sec) H2O-32_NPT.inp OK ( 1.60 sec) H2O-32_NPT_res_1.inp OK ( 1.04 sec) H2O-32_NPT_res_2.inp OK ( 1.43 sec) H2O-32_NPT_res_3.inp OK ( 1.12 sec) H2O-32_NPT_res_4.inp OK ( 1.22 sec) H2O-32_NPT_res_5.inp OK ( 1.42 sec) water_IPBV.inp OK ( 8.04 sec) water_IPBV_flex.inp OK ( 8.12 sec) sod.inp OK ( 1.46 sec) sod2.inp OK ( 1.17 sec) H2O-32_SPME_fixed.inp OK ( 2.53 sec) H2O-32_SPME_fixed_mol.inp OK ( 2.59 sec) nacl_wat.inp OK ( 11.50 sec) H2O-ST_debug.inp OK ( 7.99 sec) H2O-32_SPME_fixed_clv.inp OK ( 1.55 sec) H2O-32_SPME_fixed_cross_clv.inp OK ( 1.63 sec) H2O_cs_intra_debug.inp OK ( 9.27 sec) H2O_cs_intra_debug.inp OK ( 9.17 sec) H2O_cs_intra_geo_opt.inp OK ( 2.24 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/Fist/regtest-2 (202 of 301) done in 84.87 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-kp-2 Ar_1.inp OK ( 168.78 sec) Ar_2.inp OK ( 10.85 sec) Ar_3.inp OK ( 11.81 sec) Al_1_4.inp OK ( 81.71 sec) H_sym.inp OK ( 7.05 sec) cc1.inp OK ( 149.70 sec) cc2.inp OK ( 158.78 sec) C_bs.inp OK ( 16.53 sec) C_band1.inp OK ( 38.88 sec) C_band2.inp OK ( 38.19 sec) C_band3.inp OK ( 51.91 sec) ccn1.inp OK ( 52.56 sec) ccn2.inp OK ( 62.85 sec) ccn3.inp OK ( 27.65 sec) ccn4.inp OK ( 33.35 sec) cc2_lri.inp OK ( 99.22 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-kp-2 (203 of 301) done in 1009.83 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-chi-1 H2O-chi-gpw-1.inp OK ( 7.66 sec) H2O-chi-gpw-2.inp OK ( 6.66 sec) O2-uks-chi-gpw-1.inp OK ( 17.79 sec) O2-uks-chi-gpw-2.inp OK ( 17.66 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-chi-1 (204 of 301) done in 49.77 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp OK ( 1.92 sec) ace_ala_nme_pm6_01.inp OK ( 4.56 sec) ace_ala_nme_pm6_02.inp OK ( 5.30 sec) ace_ala_nme_pm6_03.inp OK ( 5.27 sec) ace_ala_nme_pm6_04.inp OK ( 3.36 sec) ace_ala_nme_pm6_05.inp OK ( 3.73 sec) ace_ala_nme_pm6_06.inp OK ( 3.84 sec) ace_ala_nme_pm6_07.inp OK ( 5.07 sec) ace_ala_nme_pm6_08.inp OK ( 5.69 sec) ace_ala_nme_pm6_09.inp OK ( 5.13 sec) ace_ala_nme_pm6_10.inp OK ( 3.34 sec) ace_ala_nme_pm6_11.inp OK ( 3.44 sec) ace_ala_nme_pm6_12.inp OK ( 3.77 sec) H2O-32-dftb-trs4.inp OK ( 1.62 sec) H2O-32-dftb-ls-5.inp OK ( 1.91 sec) H2O-32-dftb-ls-6.inp OK ( 1.99 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-dm-ls-scf-2 (205 of 301) done in 59.93 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-cdft-4-2 HeH-noconstraint.inp OK ( 4.71 sec) HeH-cdft-newton-fd1backward.inp OK ( 4.62 sec) HeH-cdft-newton-fd2.inp OK ( 5.75 sec) HeH-cdft-newton-fd1central.inp OK ( 5.53 sec) HeH-cdft-newton-ls-fd2backward.inp OK ( 13.48 sec) HeH-cdft-newton-fd1backward-restjacobian.inp OK ( 3.62 sec) HeH-cdft-newton-contls-fd2backward.inp OK ( 17.04 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-cdft-4-2 (206 of 301) done in 54.73 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp OK ( 7.89 sec) CH3-hybrid-b3lyp-lsd-g03.inp OK ( 10.91 sec) CH3-hybrid-handh-lsd.inp OK ( 10.18 sec) CH3-hybrid-handhlyp-lsd.inp OK ( 9.34 sec) CH3-hybrid-pbe0-lsd.inp OK ( 9.82 sec) NE-hybrid-HSE03-lda.inp OK ( 7.83 sec) NE-hybrid-HSE06-lda.inp OK ( 7.34 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-hybrid-2 (207 of 301) done in 63.31 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/ATOM/regtest-1 Ac.inp OK ( 1.18 sec) Ag.inp OK ( 3.72 sec) Al.inp OK ( 2.56 sec) Am.inp OK ( 4.27 sec) Ar.inp OK ( 2.31 sec) As.inp OK ( 3.20 sec) At.inp OK ( 1.17 sec) Au.inp OK ( 1.75 sec) Ba.inp OK ( 1.51 sec) Be.inp OK ( 1.14 sec) Bi.inp OK ( 4.64 sec) B.inp OK ( 2.69 sec) Bk.inp OK ( 2.75 sec) Br.inp OK ( 0.96 sec) Ca.inp OK ( 0.94 sec) Cd.inp OK ( 0.87 sec) Ce.inp OK ( 1.53 sec) Cf.inp OK ( 1.50 sec) C.inp OK ( 2.30 sec) Cl.inp OK ( 0.93 sec) Cm.inp OK ( 1.50 sec) Co.inp OK ( 2.33 sec) Cr.inp OK ( 2.44 sec) Cs.inp OK ( 3.30 sec) Cu.inp OK ( 3.82 sec) Dy.inp OK ( 3.04 sec) Er.inp OK ( 2.67 sec) Es.inp OK ( 1.01 sec) Eu.inp OK ( 2.69 sec) Fe.inp OK ( 0.92 sec) F.inp OK ( 1.29 sec) Fm.inp OK ( 3.18 sec) Fr.inp OK ( 2.74 sec) Ga.inp OK ( 1.15 sec) Gd.inp OK ( 1.63 sec) Ge.inp OK ( 4.05 sec) He.inp OK ( 0.85 sec) Hf.inp OK ( 1.30 sec) Hg.inp OK ( 4.63 sec) H.inp OK ( 0.80 sec) Ho.inp OK ( 2.99 sec) I.inp OK ( 0.98 sec) In.inp OK ( 2.93 sec) Ir.inp OK ( 3.34 sec) K.inp OK ( 0.96 sec) Kr.inp OK ( 1.29 sec) La.inp OK ( 1.57 sec) Li.inp OK ( 0.85 sec) Lr.inp OK ( 2.02 sec) Lu.inp OK ( 1.54 sec) Md.inp OK ( 1.87 sec) Mg.inp OK ( 0.88 sec) Mn.inp OK ( 2.07 sec) Mo.inp OK ( 1.07 sec) Na.inp OK ( 4.14 sec) Nb.inp OK ( 1.57 sec) Nd.inp OK ( 3.06 sec) Ne.inp OK ( 3.38 sec) Ni.inp OK ( 2.55 sec) N.inp OK ( 1.36 sec) No.inp OK ( 1.57 sec) Np.inp OK ( 1.49 sec) O.inp OK ( 1.19 sec) Os.inp OK ( 2.30 sec) Pa.inp OK ( 2.29 sec) Pb.inp OK ( 3.68 sec) Pd.inp OK ( 3.78 sec) P.inp OK ( 4.73 sec) Pm.inp OK ( 2.44 sec) Po.inp OK ( 2.48 sec) Pr.inp OK ( 1.26 sec) Pt.inp OK ( 1.37 sec) Pu.inp OK ( 4.28 sec) Ra.inp OK ( 1.05 sec) Rb.inp OK ( 1.78 sec) Re.inp OK ( 1.61 sec) Rh.inp OK ( 1.27 sec) Rn.inp OK ( 3.04 sec) Ru.inp OK ( 2.56 sec) Sb.inp OK ( 2.29 sec) Sc.inp OK ( 1.90 sec) Se.inp OK ( 2.83 sec) Si.inp OK ( 2.30 sec) S.inp OK ( 2.07 sec) Sm.inp OK ( 3.15 sec) Sn.inp OK ( 2.28 sec) Sr.inp OK ( 1.96 sec) Ta.inp OK ( 2.85 sec) Tb.inp OK ( 1.84 sec) Tc.inp OK ( 1.54 sec) Te.inp OK ( 3.00 sec) Th.inp OK ( 3.37 sec) Ti.inp OK ( 2.69 sec) Tl.inp OK ( 1.84 sec) Tm.inp OK ( 3.67 sec) U.inp OK ( 3.94 sec) V.inp OK ( 1.34 sec) W.inp OK ( 2.78 sec) Xe.inp OK ( 1.52 sec) Yb.inp OK ( 1.63 sec) Y.inp OK ( 1.58 sec) Zn.inp OK ( 1.05 sec) Zr.inp OK ( 2.51 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/ATOM/regtest-1 (208 of 301) done in 227.79 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/SE/regtest-3-3 wfn_ex1.inp OK ( 5.81 sec) wfn_ex2.inp OK ( 5.94 sec) wfn_ex3.inp OK ( 6.16 sec) wfn_ex4.inp OK ( 6.98 sec) H2O-4.inp OK ( 10.25 sec) LiH.inp OK ( 3.05 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/SE/regtest-3-3 (209 of 301) done in 38.19 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/DFTB/regtest-nonscc ch2o-1.inp OK ( 0.99 sec) ch2o-2.inp OK ( 1.23 sec) ch2o-3.inp OK ( 1.22 sec) ch2o-r.inp OK ( 1.11 sec) h2-1.inp OK ( 0.96 sec) h2-2.inp OK ( 0.95 sec) h2-3.inp OK ( 0.97 sec) h2-4.inp OK ( 1.05 sec) h2o-32_1.inp OK ( 2.15 sec) h2o-32_2.inp OK ( 2.16 sec) h2o-32_3.inp OK ( 1.78 sec) h2o-32_4.inp OK ( 6.03 sec) MoS.inp OK ( 1.52 sec) n2.inp OK ( 2.70 sec) s2.inp OK ( 1.25 sec) ch2o_atprop.inp OK ( 0.99 sec) MoS_atprop.inp OK ( 1.63 sec) h2o-32_atprop.inp OK ( 2.06 sec) co2_1.inp OK ( 1.00 sec) co2_2.inp OK ( 1.00 sec) co2_3.inp OK ( 1.04 sec) si_kp1.inp OK ( 3.86 sec) si_kp2.inp OK ( 17.86 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/DFTB/regtest-nonscc (210 of 301) done in 55.49 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp OK ( 12.51 sec) CH3_B2PLYP_allelec.inp OK ( 31.93 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-double-hybrid-3 (211 of 301) done in 44.44 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/xTB/regtest-4 H2O-32-xtb-ls-1.inp OK ( 4.32 sec) H2O-32-xtb-ls-2.inp OK ( 1.92 sec) H2O-32-xtb-ls-3.inp OK ( 2.08 sec) H2O-32-xtb-ls-4.inp OK ( 2.68 sec) H2O-32-xtb-ls-5.inp OK ( 2.65 sec) H2O-32-xtb-ls-6.inp OK ( 2.22 sec) H2O-32-xtb-ls-7.inp OK ( 2.98 sec) H2O-32-xtb-ls-8.inp OK ( 2.50 sec) H2O-xtb-tc2-1.inp OK ( 2.95 sec) H2O-xtb-tc2-2.inp OK ( 2.71 sec) H2O-32-xtb-trs4.inp OK ( 1.91 sec) H2O-32-xtb-trs4-dyn.inp OK ( 1.85 sec) h2o_vib.inp OK ( 5.36 sec) tmol.inp OK ( 2.08 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/xTB/regtest-4 (212 of 301) done in 38.19 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-gw-ic-model IC_no_wf_update.inp OK ( 36.09 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-gw-ic-model (213 of 301) done in 36.09 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/NEB/regtest-4 NEB-MIXED.inp OK ( 8.98 sec) 2gly_IT-NEB-CV.inp OK ( 8.43 sec) 2gly_IT-NEB-CV-res.inp OK ( 3.75 sec) UO2-2x2x2-CI-NEB-core-shell.inp OK ( 16.80 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp OK ( 13.47 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/NEB/regtest-4 (214 of 301) done in 51.43 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-slab hbn3_1h2o_ff.inp OK ( 115.88 sec) hbn3_1h2o_ff_pyz.inp OK ( 111.24 sec) hbn3_1h2o_dipcor_ff.inp OK ( 116.37 sec) hbn3_1h2o_dipcor_ff_pyz.inp OK ( 112.21 sec) hbn3_1h2o_ff_pyz_2dps.inp OK ( 102.53 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-slab (215 of 301) done in 558.24 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-epr-2 NO2-EPR-1.inp OK ( 21.14 sec) NO2-EPR-2.inp OK ( 8.89 sec) NO2-EPR-3.inp OK ( 11.84 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-epr-2 (216 of 301) done in 41.88 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QMMM/xTB/regtest wdim_scc.inp OK ( 1.10 sec) wdim_nonscc.inp OK ( 1.19 sec) wdimmc_scc.inp OK ( 1.12 sec) wdimmc_nonscc.inp OK ( 1.16 sec) epc_1.inp OK ( 1.23 sec) epc_2.inp OK ( 1.20 sec) epc_3.inp OK ( 1.22 sec) epc_4.inp OK ( 1.23 sec) fdeb_1.inp OK ( 3.70 sec) fdeb_2.inp OK ( 3.70 sec) fdeb_3.inp OK ( 3.39 sec) fdeb_4.inp OK ( 4.44 sec) fdeb_5.inp OK ( 3.43 sec) fdeb_6.inp OK ( 4.19 sec) fdeb_7.inp OK ( 5.70 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QMMM/xTB/regtest (217 of 301) done in 37.99 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-gpw-9 nlcc-mix.inp OK ( 17.27 sec) C2H4_GRRM.inp OK ( 1.72 sec) h2o_GRRM.inp OK ( 5.19 sec) C2H4_frozen_GRRM.inp OK ( 1.71 sec) h2o_frozen_GRRM.inp OK ( 3.77 sec) C2H4_SCINE.inp OK ( 2.57 sec) h2o_SCINE.inp OK ( 5.26 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-gpw-9 (218 of 301) done in 37.49 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp OK ( 7.75 sec) dftd2_t1.inp OK ( 1.47 sec) dftd2_t2.inp OK ( 1.06 sec) dftd2_t3.inp OK ( 0.99 sec) dftd2_t4.inp OK ( 5.14 sec) dftd3_t1.inp OK ( 1.60 sec) dftd3_t2.inp OK ( 1.13 sec) dftd3_t3.inp OK ( 2.02 sec) dftd3src1.inp OK ( 9.22 sec) dftd3src2.inp OK ( 20.32 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-dft-vdw-corr-1 (219 of 301) done in 50.69 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp OK ( 18.94 sec) H2O_B2PLYP.inp OK ( 12.14 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-double-hybrid-1 (220 of 301) done in 31.08 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-meta H2O-IP-meta.inp OK ( 40.65 sec) acid_water_meta.inp OK ( 10.85 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-meta (221 of 301) done in 51.50 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/Fist/regtest-8 G87.inp OK ( 6.36 sec) G87_2.inp OK ( 6.18 sec) G96.inp OK ( 5.76 sec) G96_ei_scale.inp OK ( 6.26 sec) water.inp OK ( 3.05 sec) water_vel.inp OK ( 2.95 sec) water_2.inp OK ( 3.05 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/Fist/regtest-8 (222 of 301) done in 33.61 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QMMM/QS/regtest-4 crys_per_qmmm.inp OK ( 7.32 sec) crys_per_qmmm_anal.inp OK ( 7.12 sec) crys_per_qmmm_spln.inp OK ( 6.94 sec) crys_per_qmmm_none.inp OK ( 4.26 sec) acn-qmmm-re.inp OK ( 2.79 sec) acn-conn-1.inp OK ( 8.60 sec) wat_nacl.inp OK ( 6.66 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QMMM/QS/regtest-4 (223 of 301) done in 43.69 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp OK ( 2.41 sec) nh3_g4x6_excl_qm.inp OK ( 2.73 sec) water_colv_excl_mm.inp OK ( 2.83 sec) water_colv_excl_qm.inp OK ( 2.67 sec) water_fixd_excl_mm.inp OK ( 2.10 sec) water_fixd_excl_qm.inp OK ( 3.02 sec) water_g3x3_excl_mm.inp OK ( 2.40 sec) water_g3x3_excl_qm.inp OK ( 2.61 sec) Si_tersoff_qmmm.inp OK ( 13.66 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QMMM/SE/regtest_2 (224 of 301) done in 34.42 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp OK ( 27.42 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-sccs-2 (225 of 301) done in 27.42 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-cdft-4-1 HeH-noconstraint.inp OK ( 4.95 sec) HeH-cdft-secant.inp OK ( 7.33 sec) HeH-cdft-broyden-bt1.inp OK ( 10.26 sec) HeH-cdft-broyden-bt2.inp OK ( 11.00 sec) HeH-cdft-broyden-bt1explicit.inp OK ( 7.87 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-cdft-4-1 (226 of 301) done in 41.42 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/Fist/regtest-10 ar3_angvel_zero_000.inp OK ( 1.05 sec) ar3_angvel_zero_001.inp OK ( 1.04 sec) ar3_angvel_zero_002.inp OK ( 1.08 sec) water_2_angvel_zero_000.inp OK ( 1.08 sec) water_2_angvel_zero_001.inp OK ( 1.26 sec) water_2_angvel_zero_002.inp OK ( 1.11 sec) nh3-meta-0.inp OK ( 2.35 sec) nh3-meta-1.inp OK ( 2.60 sec) nh3-meta-2.inp OK ( 2.29 sec) nh3-meta-3.inp OK ( 2.11 sec) nh3-meta-4.inp OK ( 3.41 sec) c60_pl_pl_angl1_restr.inp OK ( 3.29 sec) c60_pl_pl_angl2_restr.inp OK ( 3.49 sec) c60_meta_lagr.inp OK ( 1.46 sec) 2gly_mtd_rp_dp_rmsd.inp OK ( 2.47 sec) 2gly_mtd_rprmsd.inp OK ( 2.35 sec) 2gly_mtd_dprmsd.inp OK ( 2.15 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/Fist/regtest-10 (227 of 301) done in 34.58 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QMMM/DFTB/regtest wdim_scc.inp OK ( 1.06 sec) wdim_nonscc.inp OK ( 1.04 sec) wdimmc_scc.inp OK ( 1.09 sec) wdimmc_nonscc.inp OK ( 1.11 sec) epc_1.inp OK ( 1.13 sec) epc_2.inp OK ( 1.16 sec) epc_3.inp OK ( 1.22 sec) epc_4.inp OK ( 1.52 sec) fdeb_1.inp OK ( 3.52 sec) fdeb_2.inp OK ( 3.54 sec) fdeb_3.inp OK ( 3.05 sec) fdeb_4.inp OK ( 4.28 sec) fdeb_5.inp OK ( 3.35 sec) fdeb_6.inp OK ( 4.36 sec) fdeb_7.inp OK ( 5.50 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QMMM/DFTB/regtest (228 of 301) done in 36.92 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-mp2-1 H2O-01.inp OK ( 16.90 sec) Li.inp OK ( 22.72 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-mp2-1 (229 of 301) done in 39.62 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-nlmo pipek_C6H6.inp OK ( 30.91 sec) Si-nlmos.inp OK ( 32.02 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-nlmo (230 of 301) done in 62.93 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-md-lgvregion langevin_regions-1.inp OK ( 4.37 sec) langevin_regions-2.inp OK ( 4.71 sec) langevin_regions-3.inp OK ( 4.59 sec) langevin_regions-4.inp OK ( 4.86 sec) langevin_regions-5.inp OK ( 6.27 sec) langevin_regions-6.inp OK ( 5.91 sec) langevin_regions-7.inp OK ( 6.55 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-md-lgvregion (231 of 301) done in 37.26 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-almo-eda almo-eda-x.inp OK ( 30.95 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-almo-eda (232 of 301) done in 30.95 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-hirshfeld htest_1.inp OK ( 1.77 sec) htest_2.inp OK ( 1.96 sec) htest_3.inp OK ( 2.16 sec) htest_4.inp OK ( 1.88 sec) htest_5.inp OK ( 1.76 sec) htest_6.inp OK ( 2.50 sec) htest_7.inp OK ( 2.18 sec) htest_8.inp OK ( 2.12 sec) htest_9.inp OK ( 2.58 sec) hlsd_1.inp OK ( 2.56 sec) hlsd_2.inp OK ( 3.59 sec) hlsd_3.inp OK ( 2.41 sec) hlsd_4.inp OK ( 2.54 sec) hlsd_5.inp OK ( 3.10 sec) hlsd_6.inp OK ( 3.07 sec) hlsd_7.inp OK ( 3.13 sec) hlsd_8.inp OK ( 3.86 sec) hlsd_9.inp OK ( 3.72 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-hirshfeld (233 of 301) done in 46.86 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-gapw-2 Li-ROKS.inp OK ( 3.79 sec) NO2-ROKS.inp OK ( 8.54 sec) C-levelshift.inp OK ( 4.26 sec) H2-pbe-restart-run.inp OK ( 10.74 sec) H2-pbe-restart-rerun.inp OK ( 3.44 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-gapw-2 (234 of 301) done in 30.76 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-all-electron H2O-xrd.inp OK ( 6.06 sec) H2O-rhotot-cube.inp OK ( 7.06 sec) NO2-rhotot-cube.inp OK ( 12.93 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-all-electron (235 of 301) done in 26.04 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-cdft-1 water-noconstraint.inp OK ( 5.53 sec) water-cdft-1.inp OK ( 1.95 sec) water-cdft-2.inp OK ( 1.81 sec) water-cdft-3.inp OK ( 1.72 sec) water-cdft-4.inp OK ( 1.91 sec) water-cdft-5.inp OK ( 1.93 sec) water-cdft-6.inp OK ( 1.83 sec) water-cdft-9.inp OK ( 15.11 sec) water-cdft-7.inp OK ( 1.71 sec) water-cdft-8.inp OK ( 1.83 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-cdft-1 (236 of 301) done in 35.35 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-ot-refine h2o_ot_refine_1.inp OK ( 2.86 sec) h2o_ot_refine_2.inp OK ( 2.71 sec) h2o_ot_refine_diis_1.inp OK ( 2.85 sec) h2o_ot_refine_diis_2.inp OK ( 2.85 sec) o2_ot_refine_1.inp OK ( 3.99 sec) o2_ot_refine_2.inp OK ( 3.76 sec) o2_ot_refine_diis_1.inp OK ( 4.36 sec) o2_ot_refine_diis_2.inp OK ( 4.90 sec) ethylene_l1_loc.inp OK ( 3.81 sec) o2_ot_refine_roks.inp OK ( 3.73 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-ot-refine (237 of 301) done in 35.82 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/Fist/regtest-1-1 Si_1000.inp OK ( 3.76 sec) pot_input.inp OK ( 0.92 sec) pot_bond.inp OK ( 0.95 sec) pot_bend.inp OK ( 1.02 sec) pot_ub.inp OK ( 1.08 sec) pot_tor.inp OK ( 1.07 sec) pot_onfo.inp OK ( 0.94 sec) pot_onfo_elec.inp OK ( 0.99 sec) gmax.inp OK ( 1.02 sec) argon_wildcard.inp OK ( 1.04 sec) argon_muc.inp OK ( 2.53 sec) argon_muc-r.inp OK ( 2.54 sec) argon.inp OK ( 2.44 sec) argon_npt.inp OK ( 2.11 sec) water_1.inp OK ( 3.13 sec) water_1_res_1.inp OK ( 1.26 sec) water_1_res_2.inp OK ( 1.10 sec) water_1_res_3.inp OK ( 1.05 sec) water_2.inp OK ( 2.68 sec) water_2_rescaleF.inp OK ( 2.72 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/Fist/regtest-1-1 (238 of 301) done in 34.33 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/ATOM/regtest-2 H.inp OK ( 2.49 sec) He_1.inp OK ( 0.95 sec) He_2.inp OK ( 0.80 sec) He_3.inp OK ( 0.86 sec) He_5.inp OK ( 0.85 sec) F_1.inp OK ( 1.02 sec) F_2.inp OK ( 1.04 sec) F_3.inp OK ( 1.01 sec) F_4.inp OK ( 0.99 sec) F_5.inp OK ( 0.96 sec) U.inp OK ( 26.19 sec) Ru.inp OK ( 13.04 sec) Ru_basis.inp OK ( 1.16 sec) Ru_conf.inp OK ( 25.85 sec) atom_1.inp OK ( 1.18 sec) atom_2.inp OK ( 1.16 sec) atom_3.inp OK ( 1.08 sec) atom_4.inp OK ( 1.12 sec) atom_5.inp OK ( 1.08 sec) atom_c1.inp OK ( 0.91 sec) atom_c2.inp OK ( 0.92 sec) atom_c3.inp OK ( 0.84 sec) atom_c4.inp OK ( 0.96 sec) atom_c5.inp OK ( 1.02 sec) slater_0.inp OK ( 0.83 sec) slater_1.inp OK ( 0.85 sec) slater_2.inp OK ( 2.21 sec) slater_3.inp OK ( 0.80 sec) slater_4.inp OK ( 0.89 sec) slater_5.inp OK ( 0.89 sec) slater_6.inp OK ( 1.67 sec) slater_7.inp OK ( 4.93 sec) slater_8.inp OK ( 0.92 sec) slater_9.inp OK ( 1.58 sec) slater_10.inp OK ( 0.89 sec) Hg.inp OK ( 15.16 sec) C.inp OK ( 2.46 sec) C_ADMM.inp OK ( 1.18 sec) C_tpss.inp OK ( 2.58 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/ATOM/regtest-2 (239 of 301) done in 125.33 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-gpw-2-1 H2-vib.inp OK ( 13.29 sec) H2-vib_tc.inp OK ( 13.25 sec) H2O-2.inp OK ( 3.13 sec) H2O-3.inp OK ( 3.10 sec) H2O-4.inp OK ( 2.93 sec) ZrO.inp OK ( 3.37 sec) Ar-12.inp OK ( 2.86 sec) Ar-13.inp OK ( 2.52 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-gpw-2-1 (240 of 301) done in 44.45 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp OK ( 15.40 sec) H2O_DSD-BLYP.inp OK ( 11.98 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-double-hybrid-2 (241 of 301) done in 27.38 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-kp-3 cc1.inp OK ( 124.22 sec) bn1.inp OK ( 3.40 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-kp-3 (242 of 301) done in 127.63 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-sym-4 c_32_austerite.inp OK ( 1.36 sec) c_32_B6Cu.inp OK ( 1.00 sec) c_32_BaHg11.inp OK ( 1.04 sec) c_32_bcc.inp OK ( 1.14 sec) c_32_bcristobalite.inp OK ( 1.14 sec) c_32_Ca33Ge.inp OK ( 1.17 sec) c_32_Ca7Ge.inp OK ( 1.21 sec) c_32_causterite.inp OK ( 1.26 sec) c_32_cferrite.inp OK ( 1.69 sec) c_32_Cr23C6.inp OK ( 1.56 sec) c_32_Cr3Si.inp OK ( 0.90 sec) c_32_CsCl.inp OK ( 1.00 sec) c_32_Cu2Mg.inp OK ( 1.07 sec) c_32_Cu3Au.inp OK ( 1.02 sec) c_32_diamond.inp OK ( 1.13 sec) c_32_F3W3C.inp OK ( 1.29 sec) c_32_fcc.inp OK ( 1.01 sec) c_32_ferrite.inp OK ( 1.11 sec) c_32_fluorite.inp OK ( 1.09 sec) c_32_Ga4Ni3.inp OK ( 1.34 sec) c_32_hausterite.inp OK ( 1.17 sec) c_32_Heusler.inp OK ( 1.17 sec) c_32_hferrite16.inp OK ( 0.98 sec) c_32_hferrite54.inp OK ( 1.22 sec) c_32_La2O3.inp OK ( 1.01 sec) c_32_NaCl.inp OK ( 1.12 sec) c_32_NbO.inp OK ( 1.00 sec) c_32_NiTi2.inp OK ( 1.15 sec) c_32_Pt3O4.inp OK ( 0.99 sec) c_32_Sb2Tl7.inp OK ( 1.08 sec) c_32_Si34.inp OK ( 1.28 sec) c_32_Si46.inp OK ( 1.32 sec) c_32_spinel.inp OK ( 1.18 sec) c_32_UB12.inp OK ( 1.04 sec) c_3_Te.inp OK ( 0.91 sec) c_4_PbZrO3.inp OK ( 0.91 sec) c_5_AgAuTe4.inp OK ( 0.89 sec) c_5_AlCl3.inp OK ( 0.88 sec) c_5_AsCu3S4.inp OK ( 0.97 sec) c_5_aSe.inp OK ( 1.04 sec) c_5_AsGa.inp OK ( 0.91 sec) c_5_AsK3S4.inp OK ( 1.15 sec) c_5_Au5Mn2.inp OK ( 0.95 sec) c_5_AuTe2.inp OK ( 0.98 sec) c_5_B2Pd5.inp OK ( 1.01 sec) c_5_bSe.inp OK ( 1.07 sec) c_5_CdTe.inp OK ( 0.86 sec) c_5_CeNiC2.inp OK ( 0.88 sec) c_5_CuO.inp OK ( 1.12 sec) c_5_FeCaSi2O6.inp OK ( 1.03 sec) c_5_GeS2.inp OK ( 0.92 sec) c_5_HgBr2.inp OK ( 0.80 sec) c_5_KClO3.inp OK ( 0.87 sec) c_5_NiTi.inp OK ( 0.80 sec) c_5_O2.inp OK ( 0.82 sec) c_5_P84.inp OK ( 1.78 sec) c_5_PdSn2.inp OK ( 0.90 sec) c_5_Pu.inp OK ( 0.90 sec) c_5_ZrO2.inp OK ( 0.88 sec) c_7_AgZn.inp OK ( 0.86 sec) c_7_BiI3.inp OK ( 0.87 sec) c_7_cubane.inp OK ( 0.98 sec) c_7_FeTiO3.inp OK ( 0.99 sec) c_7_PdAl.inp OK ( 1.38 sec) c_8_AlF3.inp OK ( 0.90 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-sym-4 (243 of 301) done in 69.43 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp OK ( 2.66 sec) H2O-dft-ls-NEWTONSCHULZ.inp OK ( 2.74 sec) H2O-dft-ls-PROOT3.inp OK ( 2.59 sec) H2O-dft-ls-PROOT4.inp OK ( 2.78 sec) H2O-dft-ls-PROOT5.inp OK ( 2.71 sec) H2O-dft-ls-NEWTONSCHULZ3.inp OK ( 2.77 sec) H2O-dft-ls-NEWTONSCHULZ4.inp OK ( 2.77 sec) H2O-dft-ls-NEWTONSCHULZ5.inp OK ( 2.60 sec) H2O-dft-ls-NEWTONSCHULZ6.inp OK ( 2.80 sec) H2O-dft-ls-NEWTONSCHULZ7.inp OK ( 2.53 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp OK ( 2.48 sec) H2O-dft-ls-SUBMATRIX-NS.inp OK ( 2.61 sec) H2O-dft-ls-SUBMATRIX-NS3.inp OK ( 2.68 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp OK ( 2.58 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp OK ( 2.49 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp OK ( 2.53 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-dm-ls-scf-4 (244 of 301) done in 42.31 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp OK ( 14.44 sec) si8_lsd_broy_wc_list.inp OK ( 14.28 sec) si8_lsd_broy_wc_list_rst.inp OK ( 14.53 sec) si8_lsd_broy_fm0.2.inp OK ( 15.17 sec) c8_kerker.inp OK ( 4.33 sec) c8_pmix.inp OK ( 4.37 sec) c8_pmix_gapw.inp OK ( 5.63 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-gpw-6-3 (245 of 301) done in 72.75 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-hfx-2 H2O-c.inp OK ( 2.81 sec) H2O-sl.inp OK ( 3.70 sec) H2O-lsd-c.inp OK ( 3.46 sec) H2O-lsd-sl.inp OK ( 3.89 sec) H2O-lsd-c_ic.inp OK ( 3.29 sec) H2O-lsd-sl_ic.inp OK ( 3.63 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-hfx-2 (246 of 301) done in 20.78 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/Fist/regtest-14 argon-nve.inp OK ( 2.23 sec) argon-nose.inp OK ( 2.31 sec) argon-csvr.inp OK ( 2.20 sec) argon-gle.inp OK ( 2.43 sec) argon-gle_r.inp OK ( 2.49 sec) water_mm3.inp OK ( 0.85 sec) lamol.inp OK ( 4.36 sec) imp_test_11.inp OK ( 0.89 sec) imp_test_12.inp OK ( 0.92 sec) imp_test_21.inp OK ( 0.90 sec) imp_test_22.inp OK ( 0.83 sec) opbend_test.inp OK ( 0.91 sec) 11_exvdw_12_exei.inp OK ( 0.87 sec) 11_exvdw_11_exei.inp OK ( 0.88 sec) 12_exvdw_12_exei.inp OK ( 0.88 sec) 12_exvdw_12_exei_list_1.inp OK ( 0.83 sec) 12_exvdw_12_exei_list_1_check.inp OK ( 0.90 sec) 12_exvdw_12_exei_list_2.inp OK ( 0.86 sec) 12_exvdw_12_exei_list_2_c.inp OK ( 0.84 sec) 12_exvdw_12_exei_list_empty.inp OK ( 0.85 sec) H2O-1-fues.inp OK ( 0.91 sec) ignore.inp OK ( 0.93 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/Fist/regtest-14 (247 of 301) done in 30.08 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-dft-filtermat Si_bulk8.inp OK ( 31.46 sec) Si_bulk8-2.inp OK ( 29.90 sec) Si_bulk8-3.inp OK ( 29.77 sec) Si_bulk8-4.inp OK ( 28.61 sec) Si_bulk8-5.inp OK ( 29.64 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-dft-filtermat (248 of 301) done in 149.38 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp OK ( 13.91 sec) h2o-nmr-nics-1.inp OK ( 6.74 sec) no-gapw-nics.inp OK ( 4.35 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-nmr-3 (249 of 301) done in 24.99 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-rtp-1 H2plus-rtp.inp OK ( 4.88 sec) H2plus-rtp-1.inp OK ( 2.47 sec) H2-rtp.inp OK ( 3.70 sec) H2-emd.inp OK ( 4.23 sec) H2plus-emd-1.inp OK ( 3.07 sec) H2plus-emd.inp OK ( 4.75 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-rtp-1 (250 of 301) done in 23.09 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-as h2o.inp OK ( 5.03 sec) be.inp OK ( 17.77 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-as (251 of 301) done in 22.81 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/FARMING/regtest-1 farming-1.inp OK ( 2.97 sec) farming-2.inp OK ( 2.73 sec) farming-3.inp OK ( 1.86 sec) farming-4.inp OK ( 2.79 sec) farming-5.inp OK ( 3.11 sec) farming-6.inp OK ( 1.67 sec) farming-7.inp OK ( 2.64 sec) farming-8.inp OK ( 2.74 sec) farming-9.inp OK ( 1.02 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/FARMING/regtest-1 (252 of 301) done in 21.53 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp OK ( 7.48 sec) H2O-hybrid-bhandhlyp.inp OK ( 8.24 sec) H2O-hybrid-pbe0.inp OK ( 7.01 sec) H2O-hybrid-b3lyp.inp OK ( 7.20 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-hybrid-1 (253 of 301) done in 29.94 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-cdft-2 HeH-noconstraint.inp OK ( 4.65 sec) He+-noconstraint.inp OK ( 1.57 sec) H-noconstraint.inp OK ( 1.57 sec) HeH-cdft-1.inp OK ( 1.63 sec) HeH-cdft-2.inp OK ( 1.50 sec) HeH-cdft-3.inp OK ( 1.46 sec) HeH-cdft-4.inp OK ( 1.65 sec) HeH-cdft-9.inp OK ( 1.72 sec) HeH-cdft-5.inp OK ( 2.73 sec) HeH-cdft-6.inp OK ( 2.63 sec) HeH-cdft-7.inp OK ( 2.72 sec) HeH-cdft-8.inp OK ( 1.47 sec) HeH-cdft-10.inp OK ( 1.75 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-cdft-2 (254 of 301) done in 27.04 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp OK ( 3.29 sec) 2gly_DIIS-NEB.inp OK ( 2.85 sec) 2gly_DIIS-SD-NEB.inp OK ( 2.36 sec) 2gly_DIIS-SD-2.inp OK ( 2.93 sec) 2gly_DIIS-DNEB.inp OK ( 2.87 sec) 2gly_DIIS-SM.inp OK ( 2.90 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/NEB/regtest-2 (255 of 301) done in 17.21 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp OK ( 2.89 sec) ch4-gapw-issc-2.inp OK ( 3.07 sec) no-gapw-issc-1.inp OK ( 3.34 sec) nh3-issc-op-1.inp OK ( 1.99 sec) ch4-gapw-issc-pso-1.inp OK ( 2.87 sec) he-polar-1.inp OK ( 1.61 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-spin-spin-1 (256 of 301) done in 15.76 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-nmr-2 He_nmr_full.inp OK ( 15.99 sec) he2_bug_disp.inp OK ( 3.54 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-nmr-2 (257 of 301) done in 19.53 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-cdft-3-1 HeH-noconstraint.inp OK ( 4.45 sec) HeH-cdft-state-1.inp OK ( 5.72 sec) HeH-cdft-state-2-reversed.inp OK ( 6.36 sec) HeH-mixed-cdft-reversed-1.inp OK ( 2.20 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-cdft-3-1 (258 of 301) done in 18.72 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/FE/regtest-1 Solv_alch_chng.inp OK ( 17.04 sec) Solv_alch_chng_dist.inp OK ( 16.69 sec) Solv_alch_chng_simpl.inp OK ( 16.93 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/FE/regtest-1 (259 of 301) done in 50.66 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp OK ( 1.02 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp OK ( 1.07 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp OK ( 1.14 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp OK ( 0.97 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp OK ( 1.19 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp OK ( 1.09 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp OK ( 1.12 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp OK ( 1.01 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp OK ( 1.08 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp OK ( 1.06 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp OK ( 0.99 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp OK ( 1.07 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp OK ( 0.96 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp OK ( 1.04 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp OK ( 1.05 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp OK ( 1.01 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp OK ( 1.00 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp OK ( 0.99 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp OK ( 1.08 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp OK ( 1.14 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp OK ( 1.02 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp OK ( 1.00 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp OK ( 1.02 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp OK ( 0.99 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp OK ( 1.08 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp OK ( 1.00 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp OK ( 1.07 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp OK ( 0.94 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp OK ( 0.95 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp OK ( 1.01 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp OK ( 1.01 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp OK ( 1.02 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp OK ( 1.00 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp OK ( 1.00 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp OK ( 0.96 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp OK ( 0.96 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp OK ( 1.01 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp OK ( 0.96 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp OK ( 1.01 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp OK ( 0.97 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp OK ( 0.93 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp OK ( 0.95 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp OK ( 0.99 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp OK ( 1.05 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp OK ( 0.97 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp OK ( 0.97 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp OK ( 0.97 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp OK ( 1.04 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp OK ( 0.97 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp OK ( 1.08 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp OK ( 0.96 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp OK ( 1.01 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp OK ( 0.98 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp OK ( 0.96 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp OK ( 0.93 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp OK ( 1.00 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp OK ( 0.96 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp OK ( 1.08 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp OK ( 1.00 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp OK ( 1.02 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp OK ( 0.97 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp OK ( 0.97 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp OK ( 0.92 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp OK ( 0.93 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/Fist/regtest-excl-R (260 of 301) done in 64.69 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-optbas H2O-ref.inp OK ( 4.46 sec) opt-1.inp OK ( 20.81 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-optbas (261 of 301) done in 25.27 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp OK ( 1.56 sec) h2o_ot_chol_diis_1.inp OK ( 1.76 sec) h2o_ot_lwdn_1.inp OK ( 1.50 sec) h2o_ot_lwdn_diis_1.inp OK ( 1.59 sec) o2_ot_chol_1.inp OK ( 1.87 sec) o2_ot_chol_diis_1.inp OK ( 1.93 sec) o2_ot_lwdn_1.inp OK ( 1.76 sec) o2_ot_lwdn_diis_1.inp OK ( 1.93 sec) h2o_ot_precond_2.inp OK ( 1.06 sec) h2o_ot_precond_3.inp OK ( 1.06 sec) h2o_ot_precond_5.inp OK ( 1.19 sec) h2o_ot_precond_6.inp OK ( 1.24 sec) h2o_ot_precond_7.inp OK ( 1.21 sec) h2o_ot_precond_8.inp OK ( 1.18 sec) h2o_ot_precond_10.inp OK ( 1.22 sec) h2o_ot_precond_11.inp OK ( 1.18 sec) no_ot_precond_2.inp OK ( 1.32 sec) no_ot_precond_3.inp OK ( 1.43 sec) no_ot_precond_5.inp OK ( 1.39 sec) no_ot_precond_6.inp OK ( 1.49 sec) no_ot_precond_7.inp OK ( 1.40 sec) no_ot_precond_8.inp OK ( 1.41 sec) no_ot_precond_10.inp OK ( 1.49 sec) no_ot_precond_11.inp OK ( 1.29 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-ot-refine-2 (262 of 301) done in 34.47 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp OK ( 2.11 sec) h2o_ot_poly_on_the_fly_l1.inp OK ( 1.92 sec) o2_ot_lwdn_on_the_fly_l1.inp OK ( 2.73 sec) o2_ot_poly_on_the_fly_l1.inp OK ( 2.62 sec) h2o_ot_refine_3.inp OK ( 1.54 sec) h2o_ot_refine_4.inp OK ( 1.52 sec) o2_ot_refine_3.inp OK ( 2.04 sec) o2_ot_refine_4.inp OK ( 1.99 sec) h2o_ot_precond_1.inp OK ( 1.17 sec) h2o_ot_precond_2.inp OK ( 1.20 sec) h2o_ot_precond_3.inp OK ( 1.11 sec) h2o_ot_precond_4.inp OK ( 1.30 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-ot-refine-3 (263 of 301) done in 21.25 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp OK ( 1.49 sec) H2O-32_NVT_CSVR_glob.inp OK ( 1.31 sec) H2O-32_NVT_CSVR_globR.inp OK ( 1.30 sec) H2O-32_NVT_CSVR_massF.inp OK ( 1.63 sec) H2O-32_NVT_CSVR_mass.inp OK ( 1.49 sec) H2O-32_NVT_CSVR_massR.inp OK ( 1.31 sec) H2O-32_NVT_CSVR_molF.inp OK ( 1.52 sec) H2O-32_NVT_CSVR_mol.inp OK ( 1.30 sec) H2O-32_NVT_CSVR_molR.inp OK ( 1.22 sec) H2O-32_NPT_CVSR.inp OK ( 1.38 sec) H2O-32_NPT_CVSR_R.inp OK ( 1.44 sec) H2O-32_NPT_CVSR_NOSE.inp OK ( 1.34 sec) H2O-32_NPT_CVSR_NOSE_R.inp OK ( 1.48 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/Fist/regtest-9 (264 of 301) done in 18.20 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/NEB/regtest-1 2gly_B-NEB.inp OK ( 2.80 sec) 2gly_CI-NEB.inp OK ( 2.83 sec) 2gly_EB-NEB.inp OK ( 2.69 sec) 2gly_IT-NEB.inp OK ( 2.72 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/NEB/regtest-1 (265 of 301) done in 11.05 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/TAMC/regtest dimer.inp OK ( 14.62 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/TAMC/regtest (266 of 301) done in 14.62 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS C.inp OK ( 11.70 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS (267 of 301) done in 11.70 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp OK ( 0.95 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp OK ( 1.08 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp OK ( 1.08 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp OK ( 0.96 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp OK ( 0.99 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp OK ( 0.98 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp OK ( 1.01 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp OK ( 1.07 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp OK ( 1.03 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp OK ( 1.02 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp OK ( 1.04 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp OK ( 1.14 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp OK ( 1.04 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp OK ( 1.05 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp OK ( 0.97 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp OK ( 0.98 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp OK ( 1.01 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp OK ( 0.93 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp OK ( 1.00 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp OK ( 0.99 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 ( 1.05 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp OK ( 0.96 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp OK ( 1.02 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp OK ( 0.96 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp OK ( 1.03 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp OK ( 0.93 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp OK ( 0.98 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp OK ( 0.97 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp OK ( 1.04 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp OK ( 0.98 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp OK ( 0.99 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp OK ( 0.95 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp OK ( 0.97 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp OK ( 1.00 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp OK ( 1.06 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp OK ( 0.93 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp OK ( 1.06 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp OK ( 1.02 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp OK ( 0.97 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp OK ( 1.00 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp OK ( 1.01 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp OK ( 0.96 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp OK ( 1.00 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp OK ( 0.93 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp OK ( 1.02 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp OK ( 0.99 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp OK ( 0.98 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp OK ( 1.02 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp OK ( 1.01 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp OK ( 0.98 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp OK ( 1.03 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp OK ( 0.96 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp OK ( 1.05 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp OK ( 0.94 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 ( 0.96 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp OK ( 0.95 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp OK ( 1.06 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp OK ( 1.05 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp OK ( 1.08 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp OK ( 1.03 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp OK ( 0.92 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp OK ( 0.97 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/Fist/regtest-excl-G (268 of 301) done in 64.30 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-sym-1 c_10_aB.inp OK ( 1.04 sec) c_10_Al3Ni2.inp OK ( 0.85 sec) c_10_aSm.inp OK ( 0.95 sec) c_10_BaPtSb.inp OK ( 0.88 sec) c_10_bB.inp OK ( 1.73 sec) c_10_Bi2Te3.inp OK ( 0.82 sec) c_10_bO2.inp OK ( 0.78 sec) c_10_CaC6.inp OK ( 0.89 sec) c_10_caswellsiverite.inp OK ( 0.96 sec) c_10_Fe7W6.inp OK ( 0.90 sec) c_10_H3Ho.inp OK ( 1.00 sec) c_10_hgraphite.inp OK ( 0.86 sec) c_10_LiNbO3.inp OK ( 0.89 sec) c_10_Mo2B5.inp OK ( 0.84 sec) c_10_omega.inp OK ( 0.86 sec) c_10_WC.inp OK ( 0.85 sec) c_12_Al2CdS4.inp OK ( 0.84 sec) c_12_BPO4.inp OK ( 0.94 sec) c_13_MoNi4.inp OK ( 0.90 sec) c_13_PdS.inp OK ( 0.90 sec) c_13_Te4Ti5.inp OK ( 0.82 sec) c_14_cristaobalite.inp OK ( 0.86 sec) c_14_keatite.inp OK ( 0.98 sec) c_14_ST12.inp OK ( 0.96 sec) c_15_BaS3.inp OK ( 0.81 sec) c_15_chalcopyrite.inp OK ( 0.88 sec) c_15_PZT.inp OK ( 0.87 sec) c_15_stannite.inp OK ( 0.91 sec) c_17_Al2Cu.inp OK ( 0.88 sec) c_17_Al3Ti.inp OK ( 0.88 sec) c_17_Al3Zr.inp OK ( 0.91 sec) c_17_Al4Ba.inp OK ( 0.84 sec) c_17_anatase.inp OK ( 0.88 sec) c_17_aPa.inp OK ( 0.83 sec) c_17_AsCuSiZr.inp OK ( 0.98 sec) c_17_AuCu.inp OK ( 0.91 sec) c_17_B50.inp OK ( 1.32 sec) c_17_bBeO.inp OK ( 0.94 sec) c_17_BCT5Si.inp OK ( 0.87 sec) c_17_bNp.inp OK ( 0.84 sec) c_17_bSn.inp OK ( 0.86 sec) c_17_bU.inp OK ( 0.92 sec) c_17_Cu2Sb.inp OK ( 0.89 sec) c_17_CuTi3.inp OK ( 0.85 sec) c_17_Ga2Hf.inp OK ( 1.00 sec) c_17_gCuTi.inp OK ( 0.90 sec) c_17_HoCoGa5.inp OK ( 0.89 sec) c_17_In2S3.inp OK ( 1.05 sec) c_17_In.inp OK ( 0.81 sec) c_17_Ir3Si.inp OK ( 0.90 sec) c_17_Mn12Th.inp OK ( 0.91 sec) c_17_Mn3O4.inp OK ( 0.97 sec) c_17_MoB.inp OK ( 0.90 sec) c_17_MoSi2.inp OK ( 0.88 sec) c_17_N2.inp OK ( 0.80 sec) c_17_NbNi8.inp OK ( 0.87 sec) c_17_NbP.inp OK ( 0.85 sec) c_17_PbO.inp OK ( 0.82 sec) c_17_PPr4.inp OK ( 1.29 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-sym-1 (269 of 301) done in 54.19 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/Fist/regtest-13 pc-222.inp OK ( 12.11 sec) check_ex_14.inp OK ( 1.00 sec) test_ex_14.inp OK ( 1.00 sec) si_muc_cell_opt.inp OK ( 0.95 sec) H2O2_auto_excl.inp OK ( 0.84 sec) H2O2_topo_excl.inp OK ( 0.82 sec) SF6_auto_excl.inp OK ( 0.85 sec) SF6_topo_excl.inp OK ( 0.78 sec) Pt_1H2O_eam_tersoff.inp OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/Fist/regtest-13 (270 of 301) done in 19.36 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-mom-1 h2o_pbe_gs.inp OK ( 2.71 sec) h2o_pbe_mom_s1.inp OK ( 2.89 sec) h2o_pbe_mom_s2.inp OK ( 3.09 sec) h2o_pbe_mom_s3.inp OK ( 3.16 sec) h2o_pbe_t1.inp OK ( 3.59 sec) h2o_pbe_mom_t2.inp OK ( 2.73 sec) h2o_pbe_mom_t3.inp OK ( 2.66 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-mom-1 (271 of 301) done in 20.83 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp OK ( 1.37 sec) LJ10_minhop_2.inp OK ( 1.16 sec) LJ10_mincrawl_1.inp OK ( 3.80 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/SWARM/regtest-glbopt-1 (272 of 301) done in 6.32 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-sym-3 c_27_CdPt3.inp OK ( 0.89 sec) c_27_CdSb.inp OK ( 0.87 sec) c_27_Cementite.inp OK ( 0.89 sec) c_27_CNCl.inp OK ( 0.91 sec) c_27_Co2Si.inp OK ( 0.91 sec) c_27_CrB.inp OK ( 0.85 sec) c_27_Cu3Sb.inp OK ( 0.91 sec) c_27_CuSbS2.inp OK ( 0.86 sec) c_27_CuTe.inp OK ( 0.88 sec) c_27_Fe2C.inp OK ( 0.84 sec) c_27_FeB.inp OK ( 0.85 sec) c_27_FeS2.inp OK ( 0.92 sec) c_27_Ga3Pt5.inp OK ( 0.89 sec) c_27_GeS.inp OK ( 0.82 sec) c_27_gPu.inp OK ( 0.90 sec) c_27_HgCl2.inp OK ( 0.90 sec) c_27_I2.inp OK ( 0.82 sec) c_27_KCNS.inp OK ( 0.88 sec) c_27_MgB2C2.inp OK ( 1.00 sec) c_27_MgB4.inp OK ( 1.01 sec) c_27_MnP.inp OK ( 0.93 sec) c_27_MoPt2.inp OK ( 0.85 sec) c_27_PbCl2.inp OK ( 0.85 sec) c_27_PtSn4.inp OK ( 0.99 sec) c_27_ReSi2.inp OK ( 0.87 sec) c_27_Sb2O3.inp OK ( 0.86 sec) c_27_Sb2S3.inp OK ( 0.92 sec) c_27_sGa.inp OK ( 0.91 sec) c_27_SnS.inp OK ( 0.90 sec) c_27_SSi2.inp OK ( 0.94 sec) c_27_TiO2.inp OK ( 0.95 sec) c_27_TiS2.inp OK ( 0.93 sec) c_27_TlF.inp OK ( 0.82 sec) c_28_aHg.inp OK ( 0.84 sec) c_28_arsenic.inp OK ( 0.85 sec) c_28_bPo.inp OK ( 0.85 sec) c_28_CO.inp OK ( 0.85 sec) c_28_corundum.inp OK ( 0.83 sec) c_28_CoU.inp OK ( 0.86 sec) c_28_CuPt.inp OK ( 0.88 sec) c_28_Ga4Ni.inp OK ( 0.93 sec) c_28_NH3.inp OK ( 0.89 sec) c_28_NiSSb.inp OK ( 0.90 sec) c_29_Al12W.inp OK ( 0.85 sec) c_29_aN2.inp OK ( 0.91 sec) c_29_BC8.inp OK ( 0.89 sec) c_29_bixbyite.inp OK ( 1.05 sec) c_29_SC16.inp OK ( 0.96 sec) c_29_skutterudite.inp OK ( 0.96 sec) c_2_aPu.inp OK ( 1.03 sec) c_2_Cf.inp OK ( 0.87 sec) c_2_P2I4.inp OK ( 0.79 sec) c_31_aMn.inp OK ( 1.04 sec) c_31_AsCu3S4.inp OK ( 0.86 sec) c_31_C3Pu2.inp OK ( 0.93 sec) c_31_cl16.inp OK ( 0.94 sec) c_31_Cu5Zn8.inp OK ( 0.93 sec) c_31_Fe4C.inp OK ( 0.90 sec) c_31_MgAgAs.inp OK ( 0.92 sec) c_31_MgSnCu4.inp OK ( 0.89 sec) c_31_SiF4.inp OK ( 0.82 sec) c_31_sulvanite.inp OK ( 0.85 sec) c_31_zincblende.inp OK ( 0.84 sec) c_32_Ag2O.inp OK ( 0.89 sec) c_32_aPo.inp OK ( 0.77 sec) c_32_aReO3.inp OK ( 0.90 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-sym-3 (273 of 301) done in 59.00 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-spgr copper.inp OK ( 5.09 sec) quartz.inp OK ( 7.11 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-spgr (274 of 301) done in 12.20 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QMMM/QS/regtest-shell-pol input_rigid.inp OK ( 46.03 sec) input_shell.inp OK ( 42.37 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QMMM/QS/regtest-shell-pol (275 of 301) done in 88.40 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/DFTB/regtest-debug ch2o_t01.inp OK ( 1.28 sec) ch2o_t02.inp OK ( 1.36 sec) ch2o_t03.inp OK ( 1.92 sec) ch2o_t04.inp OK ( 1.73 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/DFTB/regtest-debug (276 of 301) done in 6.29 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp OK ( 1.23 sec) H2O-32_NVT_CSVR_gen2.inp OK ( 1.28 sec) H2O-32_NVT_CSVR_gen3.inp OK ( 1.22 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp OK ( 1.28 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp OK ( 1.19 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp OK ( 1.28 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp OK ( 1.25 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp OK ( 1.26 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp OK ( 1.26 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp OK ( 1.28 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp OK ( 1.27 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp OK ( 1.40 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp OK ( 1.26 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/Fist/regtest-11 (277 of 301) done in 16.47 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-sto H2O_t1.inp OK ( 12.17 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-sto (278 of 301) done in 12.17 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/NEB/regtest-3 2gly_IT-NEB.inp OK ( 2.24 sec) 2gly_IT-NEB-res.inp OK ( 2.33 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/NEB/regtest-3 (279 of 301) done in 4.57 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/optimize_input/regtest-1 argon-ref.inp OK ( 0.96 sec) driver.inp OK ( 1.48 sec) driver-restart.inp OK ( 2.10 sec) driver-stride.inp OK ( 1.33 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/optimize_input/regtest-1 (280 of 301) done in 5.88 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-pao-3 He_ref.inp OK ( 2.66 sec) He_pao_initguess_exp.inp OK ( 1.85 sec) He_pao_initguess_fock.inp OK ( 1.80 sec) He_pao_initguess_rotinv.inp OK ( 1.94 sec) He_pao_initguess_gth.inp OK ( 1.78 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-pao-3 (281 of 301) done in 10.03 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-sym-2 c_17_PtS.inp OK ( 0.87 sec) c_17_rutile.inp OK ( 0.92 sec) c_17_sCrFe.inp OK ( 1.15 sec) c_17_SeTl.inp OK ( 0.85 sec) c_17_Si2U3.inp OK ( 0.86 sec) c_17_SiU3.inp OK ( 0.86 sec) c_17_TCC.inp OK ( 0.95 sec) c_17_ThH2.inp OK ( 0.84 sec) c_17_V4Zn5.inp OK ( 0.88 sec) c_17_zircon.inp OK ( 0.88 sec) c_1_AsKSe2.inp OK ( 0.87 sec) c_1_FeS2.inp OK ( 0.86 sec) c_21_bainite.inp OK ( 0.83 sec) c_21_bquartz.inp OK ( 0.89 sec) c_21_CrSi2.inp OK ( 0.89 sec) c_21_Mg2Ni.inp OK ( 0.83 sec) c_22_Al5C3N.inp OK ( 0.96 sec) c_22_bgraphite.inp OK ( 0.86 sec) c_22_BN.inp OK ( 0.84 sec) c_22_moissanite4.inp OK ( 1.00 sec) c_22_moissanite6.inp OK ( 0.87 sec) c_22_wurzite.inp OK ( 0.90 sec) c_23_calcite.inp OK ( 0.92 sec) c_23_Fe2P.inp OK ( 0.88 sec) c_23_KAgCN2.inp OK ( 0.95 sec) c_24_aLa.inp OK ( 0.83 sec) c_24_AlB4Mg.inp OK ( 0.95 sec) c_24_AlCCr2.inp OK ( 0.87 sec) c_24_AlN3Ti4.inp OK ( 1.00 sec) c_24_AsTi.inp OK ( 0.92 sec) c_24_BNk.inp OK ( 0.92 sec) c_24_CaCu5.inp OK ( 0.92 sec) c_24_CaIn2.inp OK ( 0.95 sec) c_24_CMo.inp OK ( 0.97 sec) c_24_CoSn.inp OK ( 0.88 sec) c_24_Ctb.inp OK ( 0.86 sec) c_24_Cu2Te.inp OK ( 0.86 sec) c_24_CuS.inp OK ( 0.83 sec) c_24_graphite.inp OK ( 0.85 sec) c_24_hcpA3.inp OK ( 0.81 sec) c_24_idealo.inp OK ( 0.91 sec) c_24_InNi2.inp OK ( 0.83 sec) c_24_lavesC14.inp OK ( 0.85 sec) c_24_lavesC36.inp OK ( 0.91 sec) c_24_Li3N.inp OK ( 0.88 sec) c_24_LiBC.inp OK ( 0.88 sec) c_24_londsalite.inp OK ( 0.84 sec) c_24_MoS2.inp OK ( 0.88 sec) c_24_Na3As.inp OK ( 0.90 sec) c_24_Ni3Sn.inp OK ( 0.90 sec) c_24_NiAs.inp OK ( 0.92 sec) c_24_sHex.inp OK ( 0.80 sec) c_24_tridymite.inp OK ( 0.92 sec) c_24_W2B5.inp OK ( 0.96 sec) c_25_AgAuSe.inp OK ( 0.83 sec) c_25_AlPS4.inp OK ( 0.90 sec) c_25_BaS3.inp OK ( 0.87 sec) c_27_aIrV.inp OK ( 0.87 sec) c_27_aNp.inp OK ( 0.83 sec) c_27_aS.inp OK ( 0.98 sec) c_27_aU.inp OK ( 0.82 sec) c_27_bP.inp OK ( 0.81 sec) c_27_C3Cr7.inp OK ( 1.17 sec) c_27_CaCl2.inp OK ( 0.86 sec) c_27_CaTiO3.inp OK ( 1.08 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-sym-2 (282 of 301) done in 58.24 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-lsroks O2.inp OK ( 5.79 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-lsroks (283 of 301) done in 5.79 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp OK ( 4.96 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QMMM/QS/regtest-lrigpw (284 of 301) done in 4.96 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-elpa H2O-6.inp OK ( 1.72 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-elpa (285 of 301) done in 1.72 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/Fist/regtest-spgr zro.inp OK ( 0.98 sec) zro_print_atoms.inp OK ( 0.93 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/Fist/regtest-spgr (286 of 301) done in 1.92 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/Fist/regtest-field efield.inp OK ( 1.35 sec) dfield.inp OK ( 0.99 sec) efield_md.inp OK ( 2.55 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/Fist/regtest-field (287 of 301) done in 4.89 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/Fist/regtest-quip Quip_Cu_LJ.inp OK ( 0.93 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/Fist/regtest-quip (288 of 301) done in 0.93 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/Fist/regtest-plumed2 water.inp OK ( 0.99 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/Fist/regtest-plumed2 (289 of 301) done in 0.99 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-linearscaling test-shrt.inp OK ( 2.31 sec) w3-filter.inp OK ( 3.47 sec) w3-filter-2.inp OK ( 1.49 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-linearscaling (290 of 301) done in 7.28 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-elpa-qr si128-elpa.inp OK ( 14.49 sec) si128-elpa-qr.inp OK ( 14.33 sec) si128-elpa-qr-unsafe.inp OK ( 14.40 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-elpa-qr (291 of 301) done in 43.22 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/SE/regtest-3-1 H2O-MNDO-2.inp OK ( 1.46 sec) H-0.inp OK ( 0.96 sec) H2-0.inp OK ( 1.12 sec) H2.inp OK ( 1.19 sec) H2O-MNDO.inp OK ( 2.27 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/SE/regtest-3-1 (292 of 301) done in 7.00 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/ATOM/regtest-libxc He_4.inp OK ( 0.85 sec) C_tpss_libxc.inp OK ( 2.84 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/ATOM/regtest-libxc (293 of 301) done in 3.69 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-fftw H2-big-1.inp OK ( 4.14 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-fftw (294 of 301) done in 4.14 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/FE/regtest-2 Solv_alch_chng.inp OK ( 11.99 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/FE/regtest-2 (295 of 301) done in 11.99 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/FE/regtest-3 Solv_alch_chng.inp OK ( 13.21 sec) Solv_alch_chng_res.inp OK ( 10.97 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/FE/regtest-3 (296 of 301) done in 24.18 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-properties/resp CH3OH_nonperiodic.inp OK ( 1.83 sec) CH3OH_periodic.inp OK ( 1.85 sec) graphite.inp OK ( 7.88 sec) CH3OH_periodic_repeat.inp OK ( 1.93 sec) graphite_REPEAT.inp OK ( 5.22 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-properties/resp (297 of 301) done in 18.70 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/Fist/regtest-gal19 test_gal.inp OK ( 10.01 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/Fist/regtest-gal19 (298 of 301) done in 10.01 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/Fist/regtest-gauss gsscs-gsscs.inp OK ( 0.83 sec) gss-gsscs.inp OK ( 0.83 sec) gss-gss.inp OK ( 0.80 sec) gss-pntcs.inp OK ( 0.79 sec) pntcs-gsscs.inp OK ( 0.78 sec) pntcs-pntcs.inp OK ( 0.74 sec) pnt-gsscs.inp OK ( 0.61 sec) pnt-gss.inp OK ( 0.54 sec) pnt-pntcs.inp OK ( 0.52 sec) pnt-pnt.inp OK ( 0.53 sec) gcd.gcd.inp OK ( 0.49 sec) gcd.pcd.inp OK ( 0.50 sec) gc_.gcd.inp OK ( 0.48 sec) gc_.gq_.inp OK ( 0.50 sec) gc_.pcd.inp OK ( 0.48 sec) g_d.g_d.inp OK ( 0.47 sec) g_d.p_d.inp OK ( 0.47 sec) pcd.gcd.inp OK ( 0.46 sec) pcd.pcd.inp OK ( 0.46 sec) pc_.gcd.inp OK ( 0.46 sec) pc_.gq_.inp OK ( 0.51 sec) pc_.pcd.inp OK ( 0.45 sec) pc_.pq_.inp OK ( 0.45 sec) p_d.g_d.inp OK ( 0.45 sec) p_d.p_d.inp OK ( 0.48 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/Fist/regtest-gauss (299 of 301) done in 14.06 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-sym-5 c_8_aquartz.inp OK ( 0.90 sec) c_8_Fe2P.inp OK ( 0.80 sec) c_8_gSe.inp OK ( 0.81 sec) c_8_Ni3S2.inp OK ( 0.90 sec) c_9_LiNbO3.inp OK ( 0.90 sec) c_9_moissanite.inp OK ( 0.90 sec) c_9_NiS.inp OK ( 0.89 sec) c_s24_CrCl3.inp OK ( 0.95 sec) G_C1.inp OK ( 0.88 sec) G_C2h.inp OK ( 0.78 sec) G_C2.inp OK ( 0.82 sec) G_C2v.inp OK ( 0.79 sec) G_C3h.inp OK ( 0.85 sec) G_C3.inp OK ( 0.79 sec) G_C3v.inp OK ( 0.83 sec) G_C4h.inp OK ( 0.88 sec) G_C4.inp OK ( 0.85 sec) G_C4v.inp OK ( 0.86 sec) G_C5h.inp OK ( 0.81 sec) G_C5.inp OK ( 0.81 sec) G_C5v.inp OK ( 0.84 sec) G_C6h.inp OK ( 0.82 sec) G_C6.inp OK ( 0.92 sec) G_C6v.inp OK ( 0.90 sec) G_C7h.inp OK ( 0.83 sec) G_C7.inp OK ( 0.86 sec) G_C7v.inp OK ( 0.80 sec) G_C8h.inp OK ( 0.80 sec) G_C8.inp OK ( 0.88 sec) G_C8v.inp OK ( 0.80 sec) G_Ci.inp OK ( 0.75 sec) G_Cinfv.inp OK ( 0.83 sec) G_Cs.inp OK ( 0.82 sec) G_D2d.inp OK ( 0.85 sec) G_D2h.inp OK ( 0.75 sec) G_D2.inp OK ( 0.90 sec) G_D3d.inp OK ( 0.78 sec) G_D3h.inp OK ( 0.89 sec) G_D3.inp OK ( 0.82 sec) G_D4d.inp OK ( 0.83 sec) G_D4h.inp OK ( 0.81 sec) G_D4.inp OK ( 0.87 sec) G_D5d.inp OK ( 0.85 sec) G_D5h.inp OK ( 0.78 sec) G_D5.inp OK ( 0.71 sec) G_D6d.inp OK ( 0.63 sec) G_D6h.inp OK ( 0.52 sec) G_D6.inp OK ( 0.50 sec) G_D7d.inp OK ( 0.52 sec) G_D7h.inp OK ( 0.50 sec) G_D7.inp OK ( 0.52 sec) G_D8d.inp OK ( 0.51 sec) G_D8h.inp OK ( 0.50 sec) G_D8.inp OK ( 0.49 sec) G_Dinfh.inp OK ( 0.47 sec) G_Ih.inp OK ( 0.47 sec) G_I.inp OK ( 0.54 sec) G_Kh.inp OK ( 0.46 sec) G_Oh.inp OK ( 0.47 sec) G_O.inp OK ( 0.50 sec) G_S4.inp OK ( 0.46 sec) G_S6.inp OK ( 0.46 sec) G_S8.inp OK ( 0.46 sec) G_Td.inp OK ( 0.46 sec) G_Th.inp OK ( 0.47 sec) G_T.inp OK ( 0.45 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/QS/regtest-sym-5 (300 of 301) done in 48.04 sec >>> /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/Fist/regtest-gal21 test_gal21.inp OK ( 20.61 sec) <<< /workspace/cp2k/regtesting/TEST-local_coverage-pdbg-2021-11-10_20-32-25/Fist/regtest-gal21 (301 of 301) done in 20.61 sec ------------------------------- Errors --------------------------------- ------------------------------- Timings -------------------------------- Plot: name="timings", title="Timing Distribution", ylabel="time [s]" PlotPoint: name="100th_percentile", plot="timings", label="100th %ile", y=168.78, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=78.26, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=55.51, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=36.76, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=24.72, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=15.25, yerr=0.0 ------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3677 Total number of tests 3677 Summary: correct: 3677 / 3677; 38min Status: OK *************************** Testing ended ****************************** Reading tracefile coverage.info Summary coverage rate: lines......: 84.1% (369641 of 439668 lines) functions..: 74.4% (8557 of 11500 functions) branches...: no data found Plot: name="cov", title="Test Coverage", ylabel="Coverage %" PlotPoint: name='lines', plot='cov', label='Lines', y=84.1, yerr=0 PlotPoint: name='funcs', plot='cov', label='Functions', y=74.4, yerr=0 Uploading artifacts... done EndDate: 2021-11-10 21:12:38+00:00