StartDate: 2021-01-10 11:51:04+00:00 CpuId: 32x Intel Core i7-5000 Extreme Edition (Haswell R2) / Xeon E5-x600 / Xeon E5-4800 / Xeon E5-8800 v3 (Haswell-EP), 22nm CommitSHA: 195e2a7d3ceb12964a6d4104be9b43e39e194254 CommitTime: 2021-01-09 21:25:23 +0100 CommitAuthor: fbrieuc CommitSubject: PINT: Fix conserved quantity in PINT-RPMD restart 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-132:gittree-43473f1-buildargs-68b329d Sending build context to Docker daemon 71.68kB Step 1/11 : ARG TOOLCHAIN=cp2k/toolchain:latest Step 2/11 : FROM ${TOOLCHAIN} ---> 508c9ca139fa Step 3/11 : WORKDIR /workspace ---> Running in 73f52b056e47 Removing intermediate container 73f52b056e47 ---> e393ef3eb3a5 Step 4/11 : COPY ./scripts/install_basics.sh . ---> 5f2d8edcb187 Step 5/11 : RUN ./install_basics.sh ---> Running in a42203ef904a 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 ... 15982 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 (2.31-0ubuntu9.1) ... done. Cloning cp2k repository... done. Removing intermediate container a42203ef904a ---> 10ca83dc8c02 Step 6/11 : COPY ./scripts/install_coverage.sh . ---> 01731a8bd642 Step 7/11 : RUN ./install_coverage.sh ---> Running in 74454dbaaecb 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 ... 16018 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 74454dbaaecb ---> 6e6d1715e20e Step 8/11 : COPY ./scripts/install_regtest.sh . ---> a0bba4acbec7 Step 9/11 : RUN ./install_regtest.sh local_coverage pdbg ---> Running in fc417eba52ad './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_valgrind.psmp' -> '/opt/cp2k-toolchain/install/arch/local_valgrind.psmp' './local_valgrind.ssmp' -> '/opt/cp2k-toolchain/install/arch/local_valgrind.ssmp' './local_warn.psmp' -> '/opt/cp2k-toolchain/install/arch/local_warn.psmp' Warming cache by trying to compile... done. Removing intermediate container fc417eba52ad ---> 827e745044c0 Step 10/11 : COPY ./scripts/ci_entrypoint.sh ./scripts/test_coverage.sh ./ ---> 7c36ec0fa9b2 Step 11/11 : CMD ["./ci_entrypoint.sh", "./test_coverage.sh", "pdbg"] ---> Running in 546176f5fac9 Removing intermediate container 546176f5fac9 ---> a5ce8aedd1e0 Successfully built a5ce8aedd1e0 Successfully tagged gcr.io/cp2k-org-project/img_cp2k-coverage-pdbg-arch-132:gittree-e0dcf2a-buildargs-f0ad4f5 Pushing image cp2k-coverage-pdbg... done. #################### Running Image cp2k-coverage-pdbg #################### ========== Fetching Git Commit ========== CommitSHA: 195e2a7d3ceb12964a6d4104be9b43e39e194254 CommitTime: 2021-01-09 21:25:23 +0100 CommitAuthor: fbrieuc CommitSubject: PINT: Fix conserved quantity in PINT-RPMD restart ========== Running Test ========== ========== Running Regtests ========== Discovering programs ... cd /workspace/cp2k/regtesting/local_coverage/pdbg; /workspace/cp2k/tools/regtesting/do_regtest -quick -arch local_coverage -version pdbg -cp2kdir ../../../ *************************** testing started ****************************** started on Sun Jan 10 12:01:11 UTC 2021 configuration: local_coverage-pdbg regtesting location summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11 regtesting location last dir: /workspace/cp2k/regtesting/local_coverage/pdbg/LAST-local_coverage-pdbg ---------------------------- Settings ------------------------------------ maxtasks = 32 numprocs = 2 OMP_NUM_THREADS = 1 cp2k_run_prefix = mpiexec --bind-to none -np 2 cp2k_run_postfix = cp2k_prefix = mpiexec --bind-to none -np 2 /workspace/cp2k/regtesting/local_coverage/pdbg/../../..//exe/local_coverage/cp2k.pdbg cp2k_postfix = cp2k_version = pdbg dir_triplet = local_coverage job_max_time = 400 leakcheck = NO doretest = no nobuild = build quick = quick shard = 1 / 1 skiptest = noskiptest do_unit_test = yes farming = no maxbuildtasks = 32 mem_limit = unlimited --------------------------- GIT ------------------------------------------ CommitSHA: 195e2a7d3ceb12964a6d4104be9b43e39e194254 Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 7895a7efb7d2f07dc284cece6cc9474297b8dc55 Commmit SHA of submodule in exts/dbcsr: 46cd0928465ee6bf21d82e5aac0a1970dcb54501 Commmit SHA of submodule in tools/prettify/fprettify: 2b2801bf91dd651c417c232bb891d407bf81085c CommitTime: 2021-01-09 21:25:23 +0100 CommitAuthor: fbrieuc CommitAuthorEmail: fabien.brieuc@rub.de CommitSubject: PINT: Fix conserved quantity in PINT-RPMD restart --------------------------- 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 115565 115565 signals STACK max stack size 8388608 unlimited bytes --------------------------- SELinux -------------------------------------- No SELinux installation found --------------------------- Preparations --------------------------------- Quick testing, no realclean --------------------------- ARCH-file ------------------------------------ CC = /opt/cp2k-toolchain/install/gcc-10.2.0/bin/gcc CXX = /opt/cp2k-toolchain/install/gcc-10.2.0/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__PLUMED2 -D__GSL -D__HDF5 -D__LIBVDWXC -D__SPGLIB -D__LIBVORI -D__SPFFT -D__SIRIUS -D__NO_ABORT # WFLAGS = -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only # FCDEBFLAGS = -fbacktrace -ffree-form -fimplicit-none -std=f2008 CFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O1 -coverage -fkeep-static-functions $(PROFOPT) -fopenmp -I'/opt/cp2k-toolchain/install/mpich-3.3.2/include' -I'/opt/cp2k-toolchain/install/openblas-0.3.10/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.8/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.16.1/include' -I'/opt/cp2k-toolchain/install/cosma-2.2.0/include' -I'/opt/cp2k-toolchain/install/elpa-2020.05.001/include/elpa_openmp-2020.05.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2020.05.001/include/elpa_openmp-2020.05.001/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-1ff93b3400b83e804f0f2e857e70c5e4133d9705/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-0.9.13/include' -I/opt/cp2k-toolchain/install/sirius-7.0.0/include -std=c99 -Wall -Wextra -Werror $(DFLAGS) FCFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O1 -coverage -fkeep-static-functions $(PROFOPT) -fopenmp -I'/opt/cp2k-toolchain/install/mpich-3.3.2/include' -I'/opt/cp2k-toolchain/install/openblas-0.3.10/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.8/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.16.1/include' -I'/opt/cp2k-toolchain/install/cosma-2.2.0/include' -I'/opt/cp2k-toolchain/install/elpa-2020.05.001/include/elpa_openmp-2020.05.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2020.05.001/include/elpa_openmp-2020.05.001/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-1ff93b3400b83e804f0f2e857e70c5e4133d9705/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-0.9.13/include' -I/opt/cp2k-toolchain/install/sirius-7.0.0/include $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) # LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -L'/opt/cp2k-toolchain/install/mpich-3.3.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/mpich-3.3.2/lib' -L'/opt/cp2k-toolchain/install/openblas-0.3.10/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/openblas-0.3.10/lib' -L'/opt/cp2k-toolchain/install/fftw-3.3.8/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/fftw-3.3.8/lib' -L'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/lib' -L'/opt/cp2k-toolchain/install/libxc-4.3.4/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxc-4.3.4/lib' -L'/opt/cp2k-toolchain/install/libsmm/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libsmm/lib' -L'/opt/cp2k-toolchain/install/libxsmm-1.16.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.16.1/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-2.2.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/cosma-2.2.0/lib' -L'/opt/cp2k-toolchain/install/elpa-2020.05.001/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/elpa-2020.05.001/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-1ff93b3400b83e804f0f2e857e70c5e4133d9705/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/quip-1ff93b3400b83e804f0f2e857e70c5e4133d9705/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/gsl-2.6/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/gsl-2.6/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-201229/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libvori-201229/lib' -L'/opt/cp2k-toolchain/install/SpFFT-0.9.13/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/SpFFT-0.9.13/lib' -L'/opt/cp2k-toolchain/install/sirius-7.0.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/sirius-7.0.0/lib' LIBS = -lsirius -lspfft -lsymspg -lvdwxc -lhdf5 -lhdf5_hl -lgsl -lgslcblas -lplumed -ldl -lstdc++ -lz -ldl -lquip_core -latoms -lFoX_sax -lFoX_common -lFoX_utils -lFoX_fsys -lpexsi -lsuperlu_dist -lptscotchparmetis -lptscotch -lptscotcherr -lscotchmetis -lscotch -lscotcherr -lelpa_openmp -lcosma_pxgemm -lcosma -lgrid2grid -lscalapack -lxsmmf -lxsmm -ldl -lpthread -lsmm_dnn -lxcf03 -lxc -lint2 -lfftw3_mpi -lfftw3 -lfftw3_omp -lmpi -lmpicxx -lopenblas -lvori -lstdc++ -lstdc++ # FYPPFLAGS = -n --line-marker-format=gfortran5 -------------------------- Build-Tools ----------------------------------- =========== FC (pdbg) =========== mpif90 --version GNU Fortran (GCC) 10.2.0 Copyright (C) 2020 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-10.2.0/bin/gcc --version gcc (GCC) 10.2.0 Copyright (C) 2020 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 3.8.5 ----------------------- External Modules --------------------------------- DBCSR Version: 2.1.0 (2020-12-09) ---------------------------- Modules ------------------------------------- Module system not installed. ------------------------ compiling cp2k ---------------------------------- make -j 32 ARCH=local_coverage VERSION=pdbg (make output is written to /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/make.out) make -j 32 ARCH=local_coverage VERSION=pdbg went fine (67 warnings) ------------------------ regtesting cp2k --------------------------------- ------------------------- dynamic libraries linked ----------------------- ldd /workspace/cp2k/regtesting/local_coverage/pdbg/../../..//exe/local_coverage/cp2k.pdbg : linux-vdso.so.1 (0x00007ffd6c6bf000) libspfft.so.0 => /opt/cp2k-toolchain/install/SpFFT-0.9.13/lib/libspfft.so.0 (0x00007f657c808000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.16.0/lib/libsymspg.so.1 (0x00007f657c7b7000) libhdf5.so.200 => /opt/cp2k-toolchain/install/hdf5-1.12.0/lib/libhdf5.so.200 (0x00007f657c2c1000) libhdf5_hl.so.200 => /opt/cp2k-toolchain/install/hdf5-1.12.0/lib/libhdf5_hl.so.200 (0x00007f657c29b000) libgsl.so.25 => /opt/cp2k-toolchain/install/gsl-2.6/lib/libgsl.so.25 (0x00007f657bfe0000) libgslcblas.so.0 => /opt/cp2k-toolchain/install/gsl-2.6/lib/libgslcblas.so.0 (0x00007f657bfa3000) libplumed.so => /opt/cp2k-toolchain/install/plumed-2.6.2/lib/libplumed.so (0x00007f657bf9a000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007f657bf8e000) libstdc++.so.6 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libstdc++.so.6 (0x00007f657bdb9000) libz.so.1 => /lib/x86_64-linux-gnu/libz.so.1 (0x00007f657bd9d000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007f657bd7a000) libfftw3_mpi.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3_mpi.so.3 (0x00007f657bd64000) libfftw3.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3.so.3 (0x00007f657bb42000) libfftw3_omp.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3_omp.so.3 (0x00007f657bb38000) libmpi.so.12 => /opt/cp2k-toolchain/install/mpich-3.3.2/lib/libmpi.so.12 (0x00007f657b82f000) libmpicxx.so.12 => /opt/cp2k-toolchain/install/mpich-3.3.2/lib/libmpicxx.so.12 (0x00007f657b80b000) libopenblas.so.0 => /opt/cp2k-toolchain/install/openblas-0.3.10/lib/libopenblas.so.0 (0x00007f657ac8e000) libmpifort.so.12 => /opt/cp2k-toolchain/install/mpich-3.3.2/lib/libmpifort.so.12 (0x00007f657ac0f000) libgfortran.so.5 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libgfortran.so.5 (0x00007f657a956000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007f657a805000) libmvec.so.1 => /lib/x86_64-linux-gnu/libmvec.so.1 (0x00007f657a7d9000) libgomp.so.1 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libgomp.so.1 (0x00007f657a798000) libgcc_s.so.1 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libgcc_s.so.1 (0x00007f657a77e000) libquadmath.so.0 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libquadmath.so.0 (0x00007f657a735000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007f657a543000) /lib64/ld-linux-x86-64.so.2 (0x00007f657c83f000) libplumedKernel.so => /opt/cp2k-toolchain/install/plumed-2.6.2/lib/libplumedKernel.so (0x00007f6579d4e000) librt.so.1 => /lib/x86_64-linux-gnu/librt.so.1 (0x00007f6579d43000) -------------------------------------------------------------------------- Copying tests into working directory ... Inside Docker, using normal copy ... done! CP2K supports: cp2kflags: omp libint fftw3 libxc pexsi elpa parallel mpi3 scalapack quip smm_dnn smm xsmm plumed2 no_abort spglib sirius libvori libbqb Skipping QS/regtest-rma : missing required feature : mpiranks==4 Skipping QS/regtest-rma-3D : missing required feature : mpiranks==8 Skipping TMC/regtest_ana_on_the_fly : missing required feature : mpiranks>2 Starting unit test in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/test/UNIT/parallel_rng_types_unittest (1 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/UNIT/parallel_rng_types_unittest (1 of 271) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/test/UNIT/memory_utilities_unittest (2 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/UNIT/memory_utilities_unittest memory_utilities_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/UNIT/memory_utilities_unittest (2 of 271) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/test/UNIT/libcp2k_unittest (3 of 271) Starting unit test in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/test/UNIT/grid_unittest (4 of 271) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-corr_dipm (5 of 271) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-admm-gapw (6 of 271) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-rs-dhft (7 of 271) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-sos-mp2-lr (8 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/UNIT/grid_unittest grid_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/UNIT/grid_unittest (4 of 271) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-rpa-lr (9 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/UNIT/libcp2k_unittest (3 of 271) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-mp2-lr (10 of 271) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-xastdp (11 of 271) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-gw2x (12 of 271) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-negf (13 of 271) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-negf-fft (14 of 271) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-ri-rpa-axk (15 of 271) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-ri-rpa-rse (16 of 271) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-cdft-hirshfeld-2 (17 of 271) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-cdft-hirshfeld (18 of 271) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/SIRIUS/regtest-1 (19 of 271) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-embed (20 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615106 OK ( 4.45 sec) He+-noconstraint.inp -2.05007934458407 OK ( 0.87 sec) H-noconstraint.inp -0.45734465780303 OK ( 1.01 sec) HeH-cdft-1.inp 1.135281643193 OK ( 0.95 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.94 sec) HeH-cdft-3.inp 1.197176182555 OK ( 1.20 sec) HeH-cdft-4.inp 1.567706385507 OK ( 1.02 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-cdft-hirshfeld (18 of 271) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-pod (21 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-cdft-hirshfeld-2 HeH-noconstraint.inp -3.01067446615106 OK ( 4.83 sec) HeH-cdft-state-1.inp 0.161058337229 OK ( 2.69 sec) HeH-cdft-state-2.inp 1.849710970222 OK ( 5.69 sec) HeH-mixed-cdft-1.inp 204.357138289182 OK ( 1.65 sec) HeH-mixed-cdft-2.inp 154.149819064026 OK ( 1.78 sec) HeH-mixed-cdft-3.inp -2.80477609770157 OK ( 1.80 sec) HeH-mixed-cdft-8.inp 204.357138289182 OK ( 1.11 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-cdft-hirshfeld-2 (17 of 271) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-debug-1 (22 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -6.235769997143993 OK ( 11.33 sec) H2O-srLDAlrMP2.inp -14.953293495369531 OK ( 13.74 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-rs-dhft (7 of 271) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-debug-2 (23 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757753309 OK ( 24.45 sec) Cubic_RPA_RSE_H2.inp -1.174785704100757 OK ( 6.12 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-ri-rpa-rse (16 of 271) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-debug-3 (24 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.861102330661843 OK ( 21.57 sec) H2O-sos-mp2-lr.inp -16.861066997407871 OK ( 18.92 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-sos-mp2-lr (8 of 271) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-cdft-diag (25 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507405792476 OK ( 23.81 sec) RPA_AXK_H2O_svd.inp -17.230359322898341 OK ( 23.77 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-ri-rpa-axk (15 of 271) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/xTB/regtest-1 (26 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 11.48 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 40.84 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-corr_dipm (5 of 271) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/xTB/regtest-2 (27 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373260570 OK ( 15.97 sec) H2O-mp2-gpw-lr.inp -16.964068900720918 OK ( 9.36 sec) H2O-ri-mp2-lr.inp -16.861821881789222 OK ( 13.55 sec) H2O-ri-mp2-lr-mme.inp -16.856287095036553 OK ( 25.31 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-mp2-lr (10 of 271) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/xTB/regtest-3 (28 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.847828958556686 OK ( 15.63 sec) H2O-ri-rpa-lr-mme.inp -16.851159582022152 OK ( 7.02 sec) H2O-rpa-axk-lr.inp -16.840956522841569 OK ( 17.39 sec) H2O-rpa-cubic-lr.inp -16.867724875646243 OK ( 20.18 sec) H2O-rpa-cubic-lr-mme.inp -16.857667482756714 OK ( 8.97 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-rpa-lr (9 of 271) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/xTB/regtest-4 (29 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-negf li_chain.inp - OK ( 100.05 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-negf (13 of 271) done in 101.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/xTB/regtest-5 (30 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327501148 OK ( 3.77 sec) H2O-32-xtb-ls-2.inp -46.150675466617479 OK ( 1.28 sec) H2O-32-xtb-ls-3.inp -92.315985244652168 OK ( 1.43 sec) H2O-32-xtb-ls-4.inp -92.315984055047480 OK ( 2.08 sec) H2O-32-xtb-ls-5.inp -92.315984900840050 OK ( 1.91 sec) H2O-32-xtb-ls-6.inp -92.315984055047480 OK ( 1.91 sec) H2O-32-xtb-ls-7.inp -92.315984880279359 OK ( 1.85 sec) H2O-32-xtb-ls-8.inp -92.315984903564399 OK ( 1.85 sec) H2O-xtb-tc2-1.inp -92.315984177510842 OK ( 1.87 sec) H2O-xtb-tc2-2.inp -92.315984177511353 OK ( 1.73 sec) H2O-32-xtb-trs4.inp -46.150675498649136 OK ( 0.94 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498649136 OK ( 1.06 sec) h2o_vib.inp 1465.664690 OK ( 4.23 sec) tmol.inp -41.908538858132438 OK ( 1.29 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/xTB/regtest-4 (29 of 271) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/xTB/regtest-debug (31 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 119.06 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-negf-fft (14 of 271) done in 120.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-almo-strong (32 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/SIRIUS/regtest-1 Au.inp -147.225566682675606 OK ( 25.40 sec) Fe.inp -253.637351900908982 OK ( 17.36 sec) Fe_dos.inp -253.637351900908982 OK ( 17.09 sec) He-full-potential.inp -2.834735418133360 OK ( 56.49 sec) SrVO.inp -156.376729567113472 OK ( 29.77 sec) LiF.inp -36.658529534327926 OK ( 6.36 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/SIRIUS/regtest-1 (19 of 271) done in 158.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-elpa-2 (33 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-elpa-2 H2O-elpa-redistribute.inp -16.973327966484167 OK ( 1.07 sec) H2O-elpa-redistribute-forced.inp -16.973327966484167 OK ( 1.06 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-elpa-2 (33 of 271) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-cdft-5 (34 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010501961 OK ( 3.95 sec) H2O-field-gopt-lsd.inp -5.76960970095198 OK ( 7.45 sec) H2O-field.inp - OK ( 29.95 sec) H2O-field-lsd.inp -5.76948986131183 OK ( 1.76 sec) HF-field.inp -5.62817044142138 OK ( 3.65 sec) HF-field-gopt.inp -5.66007154675235 OK ( 2.16 sec) HF-field-debug.inp - OK ( 24.45 sec) HF-dfilter-debug.inp - OK ( 13.87 sec) HF-dfield-gopt.inp -5.66113975866154 OK ( 5.45 sec) HF-dfield.inp -5.66099020966660 OK ( 1.89 sec) HF-dfield-debug.inp - OK ( 13.44 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.27 sec) HF-loc-field-gopt.inp -5.66976248345445 OK ( 3.14 sec) HF-loc-field-debug.inp - OK ( 3.39 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/xTB/regtest-2 (27 of 271) done in 126.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Pimd/regtest-1 (35 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/xTB/regtest-3 NdF3.inp -16.30904020314353 OK ( 0.40 sec) h2o_rtp.inp -5.76549019124211 OK ( 15.03 sec) h2o_emd.inp -5.76683221354590 OK ( 9.21 sec) si8_wan.inp -14.36403406802527 OK ( 5.28 sec) si_kp.inp -14.75266668155253 OK ( 9.54 sec) tmol.inp -41.90853885813242 OK ( 1.74 sec) ch2o.inp -7.84456570305607 OK ( 0.47 sec) ch2o_print.inp -7.84456570305607 OK ( 0.64 sec) ch2o_cube.inp -7.84456570305607 OK ( 3.21 sec) ch2o_dens.inp -7.84456570305607 OK ( 3.59 sec) ch2o_loc.inp -13.55045387785824 OK ( 2.93 sec) ch2o_mos.inp -7.84456570305607 OK ( 1.61 sec) si_print.inp -14.75266668154357 OK ( 8.13 sec) si_band.inp -14.75266668154357 OK ( 7.95 sec) H2O-geo-pdos.inp -5.76984102056605 OK ( 0.56 sec) graphite-stm.inp -7.91352193418849 OK ( 23.29 sec) si_dos.inp -14.75266668154357 OK ( 7.76 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/xTB/regtest-3 (28 of 271) done in 114.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Pimd/regtest-2 (36 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-gw2x H2O-B3LYP-pseudo_cano.inp 538.170258 OK ( 15.93 sec) H2O-B3LYP-GW2Xs.inp 537.831758 OK ( 16.59 sec) HCN-PBE0-SCS_GW2X.inp 404.819361 OK ( 15.14 sec) O2-HF-uks.inp 524.866496 OK ( 8.39 sec) CH3F-PBEh-admm-pseudo.inp 679.556996 OK ( 63.60 sec) Ne-pbc-shortrange.inp 905.355502 OK ( 7.96 sec) Ne-pbc-truncated.inp 919.922795 OK ( 8.70 sec) SiH4-HF-xps_only.inp 106.675736 OK ( 28.38 sec) SiH4-BHandHLYP-xps_only.inp 106.089668 OK ( 34.61 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-gw2x (12 of 271) done in 207.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-mp2-grad (37 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/xTB/regtest-debug ch2o_t01.inp 0.108915750509E+01 OK ( 0.93 sec) ch2o_t02.inp 0.108915750509E+01 OK ( 0.91 sec) ch2o_t03.inp 0.114591982142E+01 OK ( 3.79 sec) ch2o_t04.inp 0.109829662200E+01 OK ( 13.62 sec) ch2o_t05.inp 0.226843652140E+02 OK ( 1.04 sec) ch2o_t06.inp 0.230117849452E+02 OK ( 3.98 sec) ch3br_nonbond_2.inp -11.78062819229340 OK ( 2.86 sec) ch3br_nonbond.inp -11.78062802267188 OK ( 0.39 sec) ch3br_atprop_nonbond.inp -11.78101985876920 OK ( 62.76 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/xTB/regtest-debug (31 of 271) done in 98.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-kp-2 (38 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-debug-3 h2o_pbe0.inp 0.157066941183E+02 OK ( 85.31 sec) h2o_pbe0_admm.inp 0.159060491448E+02 OK ( 94.45 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-debug-3 (24 of 271) done in 182.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-pao-2 (39 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102559 OK ( 2.54 sec) He2H-cdft-state-1a.inp 1.594524947124 OK ( 4.85 sec) He2H-cdft-state-1b.inp 0.515235783271 OK ( 9.83 sec) He2H-cdft-state-2a.inp 1.994632273705 OK ( 8.82 sec) He2H-cdft-state-2b.inp 1.852668458844 OK ( 4.36 sec) He2H-mixed-cdft-1.inp -6.84813719587628 OK ( 3.83 sec) He2H-mixed-cdft-2.inp -7.90368524015277 OK ( 3.83 sec) He2H-mixed-cdft-3.inp -5.78009324694349 OK ( 2.67 sec) He2H-mixed-cdft-4.inp -6.73674733887134 OK ( 15.49 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-cdft-5 (34 of 271) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-tddfpt-2 (40 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 2.56 sec) ch2o_geo.inp -7.84652942485170 OK ( 0.64 sec) ch2o_lsd.inp -7.19650182424155 OK ( 4.59 sec) ch2o_smear.inp -7.19650182424155 OK ( 4.10 sec) tmol.inp -41.90853885813242 OK ( 1.27 sec) h2.inp -1.03458111733093 OK ( 0.82 sec) h2_kab.inp -0.99816595710837 OK ( 0.81 sec) h2o-md.inp -185.14802701162782 OK ( 26.86 sec) h2o_str.inp -5.76547341028038 OK ( 9.51 sec) h2o-atprop.inp -185.16704903779492 OK ( 30.31 sec) h2o-atprop0.inp -187.45499307089003 OK ( 4.53 sec) si_geo.inp -14.55678348978411 OK ( 9.02 sec) si_kp.inp -14.75431646565681 OK ( 88.93 sec) h2o_dimer.inp -11.54506384130838 OK ( 2.79 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/xTB/regtest-1 (26 of 271) done in 198.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-tddfpt-3 (41 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-almo-strong atomic-water.inp -33.939454720715986 OK ( 37.93 sec) bn.inp -50.599959228811898 OK ( 58.43 sec) BNH2-sheet.inp -13.641848377424100 OK ( 42.81 sec) FH-chain.strong.inp -98.638850796748443 OK ( 8.98 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-almo-strong (32 of 271) done in 152.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-p-efield (42 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846675 OK ( 4.90 sec) He2-cdft-diag-1.inp -4.526329437291669 OK ( 6.08 sec) He2-cdft-diag-2.inp -4.526329530761013 OK ( 6.03 sec) He2-mixed-cdft-diag-1.inp 444.493157682013 OK ( 2.77 sec) He2-mixed-cdft-diag-2.inp 0.120864933677 OK ( 2.69 sec) He2-mixed-cdft-diag-3.inp 444.493471275990 OK ( 3.09 sec) He2-mixed-cdft-diag-5.inp 444.493471275990 OK ( 2.77 sec) He2-mixed-cdft-diag-6.inp 34.273313989934 OK ( 2.87 sec) He2-mixed-cdft-diag-7.inp 535.869873289154 OK ( 2.71 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112494719 OK ( 5.18 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417644972 OK ( 4.55 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790116098 OK ( 2.66 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520677 OK ( 35.18 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492832 OK ( 32.47 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075426897 OK ( 45.05 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550177803 OK ( 41.27 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401365 OK ( 20.88 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-cdft-diag (25 of 271) done in 234.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-mp2-stress (43 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.875010 OK ( 4.93 sec) Ne-LDA-e_range.inp 829.640328 OK ( 3.73 sec) H2O-B3LYP-full.inp 519.822873 OK ( 16.01 sec) H2O-B3LYP-full-restart.inp - OK ( 2.37 sec) CO-PBE0.inp 519.471902 OK ( 11.97 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 22.48 sec) H2O-32-ot_solver.inp 500.422869 OK ( 50.17 sec) Ne-pbc-truncated.inp 890.773794 OK ( 8.10 sec) Ne-pbc-truncated-tc_metric.inp 890.780820 OK ( 10.80 sec) Ne-pbc-shortrange.inp 890.494623 OK ( 7.51 sec) Ne-pbc-shortrange-sr_metric.inp 890.495800 OK ( 9.32 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.501870 OK ( 9.59 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 47.13 sec) CH3-PBE-uks.inp 265.243341 OK ( 43.53 sec) Ar-HF-2p-SOC-rcs.inp 261.349222 OK ( 7.31 sec) Ar-HF-2p-SOC-os.inp 261.347682 OK ( 8.73 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-xastdp (11 of 271) done in 277.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-ri-rpa (44 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596212946 OK ( 30.92 sec) hellium-pbe-4A.inp -4.96152027219916 OK ( 61.82 sec) hellium-pbe-5A.inp -4.96149931116189 OK ( 45.86 sec) ethylene-pbe-4A.inp -26.56120428945648 OK ( 39.24 sec) furane-pbe-4A.inp -80.83277823390671 OK ( 107.89 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-pod (21 of 271) done in 291.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-kg (45 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.34857884918412 OK ( 21.06 sec) CH3-BP-MO_NO_DIAG.inp -7.34857884918409 OK ( 22.00 sec) CH3-BP-CAUCHY.inp -7.34857884918416 OK ( 22.77 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244367959300 OK ( 13.38 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.50560527586207 OK ( 24.37 sec) H2O-ADMMP-OPTX.inp -16.84585714177490 OK ( 7.30 sec) O2-triplet-ADMMS.inp -31.32005439225490 OK ( 62.91 sec) MD-1.inp -8.05212222523895 OK ( 56.96 sec) H2-geo-ALL.inp -1.15560300364642 OK ( 31.40 sec) MD-2-ALL.inp -8.05318571872172 OK ( 40.96 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-admm-gapw (6 of 271) done in 312.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-ec (46 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636671E+00 OK ( 28.54 sec) h2o_polar.inp 0.164538039002E+02 OK ( 36.00 sec) h2o_pdip.inp 0.961018561811E+00 OK ( 20.46 sec) h2o_periodic.inp 0.139741440658E+02 OK ( 27.52 sec) h2o_gga.inp 0.163373158130E+02 OK ( 79.93 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 93.11 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-debug-1 (22 of 271) done in 290.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-gpw-4 (47 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071193 OK ( 89.44 sec) ice.inp -46.31849039724638 OK ( 25.28 sec) ice2.inp -46.30633640910413 OK ( 67.32 sec) Ru_geo.inp -7.01246011344155 OK ( 58.28 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/xTB/regtest-5 (30 of 271) done in 245.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-gpw-8 (48 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-debug-2 h2o_lri.inp 0.216331278175E+02 OK ( 88.64 sec) h2o_pade_fd.inp 0.164539007391E+02 OK ( 90.33 sec) h2o_hfx.inp 0.155040875038E+02 OK ( 37.01 sec) h2o_hfx_admm.inp 0.151709407272E+02 OK ( 104.26 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-debug-2 (23 of 271) done in 324.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-gpw-2-3 (49 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-mp2-stress H2O_stress_an.inp -5.25550170628E-01 OK ( 9.11 sec) H2O_stress_numdiag_mme.inp 7.69448733614E-02 OK ( 13.05 sec) H2_stress_num.inp -3.92969741544E+00 OK ( 23.08 sec) H2_stress_num_mme.inp -1.10026731244E+00 OK ( 12.64 sec) CH3_stress_an.inp 1.66383005249E+01 OK ( 26.55 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-mp2-stress (43 of 271) done in 89.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-sccs-3 (50 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.182932E+00 OK ( 32.02 sec) ch2o_t2.inp 0.241502E+00 OK ( 41.76 sec) ch2o_t3.inp 0.182932E+00 OK ( 26.84 sec) ch2o_t4.inp 0.241502E+00 OK ( 16.80 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-tddfpt-3 (41 of 271) done in 121.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-gpw-5 (51 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766973106034076 OK ( 34.93 sec) H2O_grad_gpw.inp -16.990049611861892 OK ( 30.93 sec) H2_H2_no_freeHFX.inp -2.307711033963809 OK ( 12.51 sec) O2_dyn.inp -31.519148246527749 OK ( 14.82 sec) O2_dyn_mme.inp 0.50585576 OK ( 39.09 sec) CH_dyn_screen.inp -5.700371305132022 OK ( 23.14 sec) MOM_MP2_geoopt.inp -13.969020180064762 OK ( 23.10 sec) H2O_MD_mme.inp -17.056807611801187 OK ( 27.47 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-mp2-grad (37 of 271) done in 212.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-hfx (52 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665380048854 OK ( 30.49 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239110508 OK ( 36.55 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-sccs-3 (50 of 271) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-hfx-2 (53 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759379976 OK ( 2.37 sec) H2O-sl.inp -16.68704759379970 OK ( 3.35 sec) H2O-lsd-c.inp -16.68704759379976 OK ( 2.59 sec) H2O-lsd-sl.inp -16.68704759379970 OK ( 3.70 sec) H2O-lsd-c_ic.inp -16.68704759379976 OK ( 2.72 sec) H2O-lsd-sl_ic.inp -16.68704759379970 OK ( 3.60 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-hfx-2 (53 of 271) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-7-1 (54 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221375802 OK ( 16.54 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849243941 OK ( 14.59 sec) RI_RPA_CH3.inp -7.415612316029151 OK ( 21.39 sec) RI_RPA_H2O_SYRK.inp -17.145691221375802 OK ( 16.51 sec) RI_RPA_minimax_H_atom.inp -0.510122901484671 OK ( 8.49 sec) RI_RPA_H2O_minimax.inp -17.145691263471011 OK ( 16.21 sec) RI_RPA_H2O_PBE0.inp -17.122863632433312 OK ( 17.17 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055341 OK ( 22.43 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463747252 OK ( 9.13 sec) RI_RPA_H2O_svd.inp -17.145632690184613 OK ( 15.86 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315844964 OK ( 12.87 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-ri-rpa (44 of 271) done in 180.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-mom-2 (55 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.132381008153615 OK ( 4.10 sec) H2_H2O_ec.inp -18.464108628179215 OK ( 10.25 sec) H2_H2O_ecprim.inp -18.407102543305900 OK ( 7.66 sec) 2H2O_ecmao.inp -34.083890171069783 OK ( 26.55 sec) 2H2O_ecmao2.inp -34.502439004068357 OK ( 94.50 sec) H2O_ec.inp -17.262953794247291 OK ( 5.35 sec) HF_ec_dipole.inp -24.891706036834918 OK ( 14.11 sec) HF_ec_field.inp -24.890870603139028 OK ( 14.36 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-ec (46 of 271) done in 183.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-gw (56 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190562E-003 OK ( 52.73 sec) water-micro-helium-therminit.inp 1.0713749938279218E-003 OK ( 52.83 sec) w512_pint_nose.inp 9.5780711530210212 OK ( 3.64 sec) w512_pint_gle.inp -3.5646497002020774 OK ( 5.29 sec) w512_pint_pile.inp 3.1079980573539614 OK ( 7.02 sec) w512_pint_piglet.inp 218.99114652708909 OK ( 39.71 sec) w512_pint_qtb_fp0.inp 3.1097152626523572 OK ( 8.52 sec) w512_pint_qtb_fp1.inp 3.1102704018032385 OK ( 9.28 sec) w512_pint_qtb_fp1-1.restart 3.1548759203858019 OK ( 9.76 sec) centroid_velocity_init.inp 0.32999751991202325 OK ( 0.74 sec) he32_density.inp -2.1415575929544138E-005 OK ( 10.26 sec) he32_only_worm.inp 3.2848032583585626E-004 OK ( 31.80 sec) he32_only_worm_restart.inp 3.1056893819001900E-004 OK ( 11.88 sec) water-in-helium-worm.inp -4.2435303435780906E-004 OK ( 30.57 sec) water-in-helium-striding.inp 9.2149634888323367E-002 OK ( 30.53 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Pimd/regtest-2 (36 of 271) done in 339.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-rel (57 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-kg H2_MD.inp -3.154885004409613 OK ( 34.18 sec) H2_MD-2.inp -3.154887403181291 OK ( 25.56 sec) H2_MD-3.inp -2.128219439051493 OK ( 18.92 sec) H2-libxc.inp -3.045353063882915 OK ( 1.70 sec) H2-libxc-ot.inp -3.045353063674079 OK ( 6.21 sec) H2-libxc-diag.inp -3.045353063886819 OK ( 3.30 sec) geo-phase-1.inp -2.229629395161630 OK ( 41.76 sec) geo-phase-2.inp - OK ( 0.32 sec) H2_KG-1.inp -3.085715087444313 OK ( 1.85 sec) H2_KG-2.inp -3.226998193433443 OK ( 8.11 sec) H2_H2O-xcLC.inp -18.143825548681079 OK ( 3.31 sec) H2_H2O-xcLLP.inp -18.143534965542159 OK ( 3.47 sec) H2_H2O-xcPW86.inp -18.143043341041931 OK ( 3.37 sec) H2_H2O-xcPW91.inp -18.142668217740294 OK ( 3.46 sec) H2_H2O-xcT92.inp -18.143724635395202 OK ( 3.33 sec) H2_H2O_ks.inp -18.130229623675483 OK ( 11.02 sec) H2_H2O_lsks.inp -18.130225855669281 OK ( 9.53 sec) H2-none.inp -3.359679776870191 OK ( 4.96 sec) H2_H2O-vdW.inp -18.149003391709467 OK ( 3.21 sec) H2_H2O-lri.inp 0.00011458 OK ( 16.51 sec) H2_H2O-kglri.inp -18.315742972812398 OK ( 17.64 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-kg (45 of 271) done in 237.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-admm-qps (58 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718063E-002 OK ( 0.29 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629521E-002 OK ( 0.41 sec) h2o_pint_qs_nve.inp -17.137404051036988 OK ( 23.17 sec) h2o_pint_qs_nose.inp -17.129537082566660 OK ( 23.09 sec) h2o_pint_qs_nose_restart.inp -17.129536882732687 OK ( 23.71 sec) h2o_pint_exact_harm.inp 2.8542777100474888E-003 OK ( 0.24 sec) h2o_pint_rpmd.inp 1.1503487725277883E-002 OK ( 0.24 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.28 sec) h2o_pint_constraints_exact.inp 2.8127812079331727E-003 OK ( 0.27 sec) he32_only.inp -2.1415575929544138E-005 OK ( 61.26 sec) he32_only_restart.inp -1.4377236656991880E-005 OK ( 58.42 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 58.47 sec) water-in-helium-restart.inp 1.0716120146125484E-003 OK ( 56.08 sec) water-in-helium-lastforce.inp 1.0708166830830854E-003 OK ( 56.55 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Pimd/regtest-1 (35 of 271) done in 417.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-sccs-1 (59 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092199812564001 OK ( 6.03 sec) G0W0_H2O_PBE0_ADMM.inp -17.094819020855205 OK ( 8.73 sec) evGW_H2O_PBE.inp -17.052437673842821 OK ( 7.06 sec) evGW_H2O_PBE_Fermi_level_offset.inp -17.102203855184261 OK ( 17.13 sec) evGW_OH_PBE.inp -16.414920515641771 OK ( 11.16 sec) evGW_H2O_PBE_RI_HFX.inp -13.112474185033397 OK ( 6.18 sec) G0W0_H2O_PBE_periodic.inp -17.144843116443724 OK ( 37.12 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 4.97 sec) evGW_OH_PBE_svd.inp -16.452864482253389 OK ( 10.90 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.176028671319333 OK ( 6.26 sec) scGW0_H2O_PBE.inp -17.118441200805229 OK ( 6.46 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-gw (56 of 271) done in 131.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-kp-1 (60 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.85329 OK ( 55.46 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21230 OK ( 50.85 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.90427 OK ( 99.27 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.18878 OK ( 76.15 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87145 OK ( 57.32 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.87063 OK ( 45.11 sec) no_pbe_uks_d_tddfpt.inp 0.26787 OK ( 41.76 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-tddfpt-2 (40 of 271) done in 432.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-kp-3 (61 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913408372 OK ( 32.67 sec) H2O_sccs_td_cd5_fg.inp -17.23638536606790 OK ( 41.66 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-sccs-1 (59 of 271) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-slab (62 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812328601 OK ( 4.03 sec) H2O_pao_exp.inp -17.202700832967722 OK ( 23.61 sec) H2O_pao_fock.inp -17.202700809208089 OK ( 53.36 sec) H2O_pao_rotinv.inp -17.202692125260651 OK ( 122.55 sec) H2O_pao_eq_prim.inp -17.202700829854226 OK ( 1.59 sec) H2O_pao_gth.inp -17.202684748185778 OK ( 51.34 sec) H2O_pao_exp_cluster.inp -17.202700830166599 OK ( 2.10 sec) H2O_pao_exp_cluster_sp.inp -17.202701080368712 OK ( 1.38 sec) H2O_pao_exp_sp.inp -17.202699922604065 OK ( 1.45 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 46.83 sec) H2O_pao_exp_hybrid.inp -17.202700830086549 OK ( 10.06 sec) H2O_pao_fock_hybrid.inp -17.202700806800937 OK ( 16.71 sec) H2O_pao_rotinv_hybrid.inp -17.202694074049219 OK ( 43.25 sec) H2O_pao_gth_hybrid.inp -17.202681595947013 OK ( 6.11 sec) H2O_ref2.inp -17.202822380855970 OK ( 3.80 sec) H2O_pao_rotinv_restart.inp -17.202811345592306 OK ( 3.83 sec) H2O_pao_check_grad.inp - OK ( 30.65 sec) H2O_pao_mixing.inp -17.204697953018186 OK ( 38.69 sec) H2O_pao_minimal.inp -17.140031230471109 OK ( 5.00 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-pao-2 (39 of 271) done in 481.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/ATOM/regtest-pseudo (63 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420861217 OK ( 7.01 sec) H2O-field-gopt-lsd.inp -16.84348812829888 OK ( 11.97 sec) H2O-field.inp -15.90320150373305 OK ( 1.82 sec) H2O-field-lsd.inp -15.92914916395204 OK ( 3.26 sec) HF-field.inp -24.70767796237132 OK ( 16.16 sec) HF-field-gopt.inp -24.70292863028825 OK ( 44.40 sec) HF-field-debug.inp - OK ( 90.58 sec) HF-dfilter-debug.inp - OK ( 41.66 sec) HF-dfield-gopt.inp -24.70417205608737 OK ( 35.23 sec) HF-dfield.inp -24.70404339826432 OK ( 17.97 sec) HF-dfield-debug.inp - OK ( 66.44 sec) HF-loc-field.inp -24.70412191165756 OK ( 21.03 sec) HF-loc-field-gopt.inp -24.72100063320970 OK ( 59.45 sec) HF-loc-field-debug.inp - OK ( 44.35 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-p-efield (42 of 271) done in 472.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/DFTB/regtest-scc (64 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 3.86 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 4.15 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 4.42 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 6.30 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 6.50 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 4.58 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 4.79 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 4.56 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.25 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.64 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.63 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 2.09 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.36 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 1.97 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 2.00 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 2.04 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 4.38 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 4.52 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 4.75 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 4.52 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 4.67 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 4.73 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 7.50 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 4.50 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 4.62 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 4.36 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 4.36 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 4.53 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 4.59 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 4.90 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 4.85 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 4.85 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 4.98 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 4.99 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 5.08 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 11.34 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 11.09 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 11.98 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 13.06 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 9.38 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 21.79 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 8.62 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 8.16 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 2.79 sec) UO2-4x4x4-core-shell-debug.inp 0.000002483712 OK ( 4.67 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 2.94 sec) UO2-4x4x4-autofit.inp -948.240950199941381 OK ( 3.20 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.39 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.66 sec) UO2-2x2x2-coord-0.inp -77.461096471996356 OK ( 0.38 sec) UO2-2x2x2-coord-1.inp -77.461096471996356 OK ( 0.41 sec) UO2-2x2x2-coord-2.inp -77.461096471996385 OK ( 0.44 sec) UO2-2x2x2-coord-3.inp -77.461096471996242 OK ( 0.48 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482422874 OK ( 0.46 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-7-1 (54 of 271) done in 291.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/DFTB/regtest-scc-2 (65 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535886802 OK ( 2.62 sec) H2O-6.inp -17.14603641519599 OK ( 1.15 sec) H2-geo-1.inp -0.58531808518524 OK ( 2.78 sec) H2-geo-2.inp -1.12365243716356 OK ( 7.93 sec) H2-geo-3.inp -1.12364549811055 OK ( 7.34 sec) H2-geo-4.inp -1.09108573600831 OK ( 21.90 sec) H2-geo-5.inp -1.15154865139816 OK ( 44.09 sec) Cu.inp -64.51883502594866 OK ( 4.93 sec) H2O-debug-1.inp -8.12084591824403 OK ( 8.10 sec) H2O-debug-2.inp -16.00183627257295 OK ( 3.68 sec) H2O-debug-3.inp -15.74262975093200 OK ( 2.23 sec) H2O-debug-4.inp -15.74262975093200 OK ( 2.38 sec) H2O-debug-5.inp -0.535129866071E+00 OK ( 14.17 sec) H2O-debug-6.inp -0.535125994126E+00 OK ( 27.65 sec) H2O-debug-7.inp -34.01122049555221 OK ( 24.37 sec) C2H4-meta.inp -14.34735860769572 OK ( 2.43 sec) test-pdb.inp -115.77996962551735 OK ( 7.97 sec) H2O+SC.inp - OK ( 4.65 sec) spin_restraint.inp -4.63868802468076 OK ( 6.77 sec) H2O-meta_g.inp -17.16168353866065 OK ( 13.22 sec) H2O-meta_hydro.inp -77.65379785769139 OK ( 15.32 sec) H2O-7.inp -17.14737299451026 OK ( 4.53 sec) H2O_wavelet_free.inp -16.59417144640766 OK ( 3.44 sec) H2O_wavelet_free2.inp -16.58217277110834 OK ( 3.29 sec) H2O_wavelet_XZ.inp -16.58705134722992 OK ( 2.95 sec) NO2-EFG-1.inp 0.2895206349741990E+00 OK ( 2.63 sec) H2O-8.inp -16.99998002341155 OK ( 2.44 sec) H2O-9.inp -17.16151288984322 OK ( 14.87 sec) H.inp -0.40345508311902 OK ( 2.81 sec) basis_none_1.inp -17.10569678759882 OK ( 30.37 sec) basis_none_2.inp -17.11076726695857 OK ( 22.52 sec) cell-1.inp -21.0495583581 OK ( 2.54 sec) cell-2.inp -21.0496558677 OK ( 2.17 sec) He3_multi_ddapc.inp -7.33496694423807 OK ( 4.93 sec) N.inp -9.66927782045864 OK ( 2.36 sec) N_notfixedMM.inp -9.66080047890017 OK ( 2.01 sec) h2o-otdiag.inp -17.09951347030799 OK ( 6.23 sec) h2o-diag.inp -16.10105776251674 OK ( 1.16 sec) h2o-diag-sub.inp -17.10796281427757 OK ( 2.76 sec) h2o-otdiag-lsd.inp -12.43939517338322 OK ( 7.42 sec) H2O-extpot.inp -17.140002715568961 OK ( 10.17 sec) H-extpot.inp 0.367583149161672 OK ( 3.05 sec) H2O-analytic_vee.inp -17.165089831920518 OK ( 13.10 sec) H2O-read_cube.inp -17.165069594404432 OK ( 7.90 sec) 2H2O_meta_welltemp.inp -34.16302155139829 OK ( 8.72 sec) ND3_meta_welltemp.inp -11.80921591725135 OK ( 4.33 sec) H2O-gapw.inp -17.13880431623730 OK ( 5.76 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-gpw-4 (47 of 271) done in 434.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/DFTB/regtest-debug (66 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24953726499797 OK ( 43.29 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94460291505703 OK ( 44.38 sec) h2o_pbe0_admm-none_mom_s2.inp -16.85700206146388 OK ( 55.71 sec) h2o_pbe0_admm-none_t1.inp -16.95601021349956 OK ( 79.58 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87732775153639 OK ( 71.82 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-mom-2 (55 of 271) done in 299.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-gpw-3 (67 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/DFTB/regtest-debug ch2o_t01.inp 0.712276774819E+00 OK ( 0.83 sec) ch2o_t02.inp 0.712276774819E+00 OK ( 0.82 sec) ch2o_t03.inp 0.755534217819E+00 OK ( 1.24 sec) ch2o_t04.inp 0.718756134707E+00 OK ( 1.20 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/DFTB/regtest-debug (66 of 271) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-ot (68 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636360939603 OK ( 83.61 sec) H2O_H2_pbe_mp2.inp -18.317851232516780 OK ( 82.11 sec) H2O_H2_pbe_rpa_restart.inp -18.361085676983382 OK ( 16.44 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805931644 OK ( 114.28 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711900 OK ( 21.26 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558163 OK ( 20.84 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244854 OK ( 40.70 sec) H2O_H2_pbe_grid.inp -18.324624974104907 OK ( 75.77 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387271 OK ( 17.30 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378191 OK ( 16.08 sec) H_H_given_embed.inp -0.490806789474797 OK ( 5.58 sec) H2O_H2_pbe_baerends_uks.inp -18.324676017163615 OK ( 145.95 sec) H2O_H2_pbe_FAB.inp -18.382658542702799 OK ( 105.54 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-embed (20 of 271) done in 756.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-gpw-1 (69 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764183 OK ( 12.14 sec) hcn_ts_r.inp 0.0841824075 OK ( 11.99 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 10.86 sec) hcn_ts_fix_e.inp -0.0641024007 OK ( 22.84 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 23.01 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 22.38 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 22.90 sec) hcn_md.inp -16.50121471895415 OK ( 15.09 sec) hcn_meta_coord.inp -16.65113632013794 OK ( 16.00 sec) hcn_meta_chaincoord.inp -16.64019903493707 OK ( 16.70 sec) hcn_meta_chaincoord_kind.inp -16.64019903493707 OK ( 17.12 sec) H2O_meta_pop.inp -17.15519750558881 OK ( 17.45 sec) H2O_meta_langevin.inp -17.16840573885144 OK ( 21.22 sec) Au13ico_mtd.inp -433.32355790140031 OK ( 81.08 sec) Au12_rmsd_AB_mtd.inp -397.79481882158473 OK ( 58.66 sec) Au12_rmsd_A_mtd.inp -397.77606915975042 OK ( 57.16 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-gpw-2-3 (49 of 271) done in 439.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-ps-implicit-2-1 (70 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-kp-3 cc1.inp -45.38964266770493 OK ( 155.88 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-kp-3 (61 of 271) done in 157.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-rtp-3 (71 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-rel h2o-1.inp -75.93975427734813 OK ( 14.87 sec) h2o-2.inp -75.93978939363279 OK ( 14.98 sec) h2o-3.inp -75.94409355499896 OK ( 52.67 sec) h2o-4.inp -75.95928403933596 OK ( 59.88 sec) h2o-5.inp -75.51398967112749 OK ( 50.03 sec) Hg_rel.inp -19596.66535606438629 OK ( 117.73 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-rel (57 of 271) done in 316.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-dft-vdw-corr-3 (72 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089184 OK ( 5.02 sec) H2O-hfx-2.inp -75.88215405089187 OK ( 5.24 sec) H2O-hfx-3.inp -75.90339016479575 OK ( 4.79 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 16.36 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 15.15 sec) H2O_pw.inp -3.7204188635 OK ( 8.58 sec) H2O_pw_a.inp -3.7270114713 OK ( 8.01 sec) H2O_pw_b.inp -1.9046706475 OK ( 7.27 sec) 4H2O-disk.inp -301.75610704461786 OK ( 19.48 sec) 4H2O-mix-disk-ram.inp -301.75610704461786 OK ( 18.91 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704461786 OK ( 48.27 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 53.49 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 39.49 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 39.36 sec) H2O-hfx-atprop.inp -16.95511512921457 OK ( 4.97 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 33.37 sec) H2O-hfx-ls-rtp.inp -16.83980778496802 OK ( 13.47 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496802 OK ( 12.90 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 26.59 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 37.18 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-hfx (52 of 271) done in 433.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-opt (73 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083589266 OK ( 22.21 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083460367 OK ( 97.54 sec) H2O-ADMMP-OPTX.inp -16.85527517093382 OK ( 7.68 sec) H2O-ADMMS.inp -16.85334183947311 OK ( 8.96 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905326 OK ( 64.15 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257210 OK ( 81.08 sec) O2-triplett-ADMMS.inp -31.21968910681206 OK ( 15.61 sec) H2O-ADMMS-OPTX.inp -16.85655784132827 OK ( 8.32 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-admm-qps (58 of 271) done in 312.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-hfx-block (74 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300650711 OK ( 17.38 sec) si8_kerker.inp -31.15224294859112 OK ( 18.14 sec) si8_pulay.inp -31.16058546019439 OK ( 17.92 sec) si8_broy.inp -31.14863007620926 OK ( 17.21 sec) si8_pulay_md.inp -31.16148751713591 OK ( 76.27 sec) si8_pulay_skip.inp -31.16145405092684 OK ( 30.62 sec) si8_pulay_reduce.inp -31.16058546019585 OK ( 18.08 sec) si8_pulay_restore.inp -31.16058546019439 OK ( 17.94 sec) si8_pulay_inverse.inp -31.16058546019461 OK ( 18.07 sec) si8_pulay_inv_dbcsr.inp -31.16058546018989 OK ( 18.61 sec) si8_pulay_off.inp -33.01431207828544 OK ( 19.00 sec) si8_pmix_nosmear_mocubes.inp -31.18760296986716 OK ( 21.11 sec) si8_pulay_mocubes.inp -31.16058546019439 OK ( 18.94 sec) si7c_kerker_test4.inp -32.89092890929135 OK ( 20.81 sec) si7c_kerker_test4_nopmix.inp -32.96309487122827 OK ( 21.88 sec) si7c_pulay_gapw.inp -32.83710556026524 OK ( 27.29 sec) si7c_broy_gapw.inp -32.76991775845806 OK ( 33.83 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474208414 OK ( 36.92 sec) si7c_broy_gapw_a04_restart.inp -32.70494373738999 OK ( 7.13 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168873952 OK ( 37.50 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-gpw-5 (51 of 271) done in 510.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-ls-rtp (75 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28412117 OK ( 1.30 sec) si8_broy_stm.inp -30.92831595126392 OK ( 14.27 sec) si8_broy_wc.inp 1902.3466860220 OK ( 10.10 sec) si8_broy_wc_crazy.inp 149.4749285591 OK ( 12.26 sec) si8_broy_wc_crazy_ene.inp 154.1072048800 OK ( 12.11 sec) si8_broy_dav_t300.inp -30.97124289408197 OK ( 18.43 sec) si8_broy_dav_t300_r.inp -31.06536104796937 OK ( 26.43 sec) si8_broy_dav_t5000_r.inp -31.15851464182369 OK ( 19.53 sec) si8_broy_dav_t300_lsd.inp -30.97300207097177 OK ( 33.00 sec) si8_broy_std_md.inp -31.06548770703436 OK ( 49.13 sec) si8_broy_dav_md.inp -31.07283550686576 OK ( 51.68 sec) si8_broy_davsparse_md.inp -31.06607603274013 OK ( 50.20 sec) si8_broy_ch.inp -30.95911274385508 OK ( 35.87 sec) mao_1.inp -34.30168601758659 OK ( 30.44 sec) mao_2.inp -34.30168601758659 OK ( 27.81 sec) mao_3.inp -34.30168601758659 OK ( 28.80 sec) mao_4.inp -16.76483187199719 OK ( 29.89 sec) mao_5.inp -17.15424637321077 OK ( 7.87 sec) local_energy.inp -34.30165995965518 OK ( 9.93 sec) local_stress.inp -31.06560242697203 OK ( 56.93 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-gpw-8 (48 of 271) done in 541.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QMMM/SE/regtest-force-mixing (76 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-gpw-1 Ar.inp -21.04944231395037 OK ( 2.03 sec) NO2_lsd.inp -41.80953286582679 OK ( 6.09 sec) Ar-2.inp -21.04944231395036 OK ( 1.96 sec) Ar-3.inp -21.04610871679217 OK ( 1.46 sec) H2O_tddfpt.inp - OK ( 9.92 sec) H2O-tddfpt-saop.inp -17.25120086999109 OK ( 22.90 sec) Ar-4.inp -21.02354170107168 OK ( 3.43 sec) Ar-5.inp -20.99356122927982 OK ( 1.64 sec) pyridine.inp -57.88808976772958 OK ( 4.06 sec) Ar-12.inp -20.98454527375588 OK ( 0.67 sec) Ar-6.inp -63.10192148105104 OK ( 1.23 sec) Ar-7.inp -63.10192148105122 OK ( 1.30 sec) Ar-8.inp -63.10192148105123 OK ( 1.17 sec) Ar-9.inp -63.29915444324044 OK ( 2.10 sec) Ar-10.inp -63.29916456439260 OK ( 1.69 sec) Ar-11.inp -63.29916456439260 OK ( 1.63 sec) Ar-13.inp -21.19887770475323 OK ( 3.92 sec) K2.inp -0.37652979317666 OK ( 4.23 sec) H2.inp -1.06345574964566 OK ( 0.74 sec) H2O-geoopt.inp -17.15265559026894 OK ( 4.51 sec) H2O-fixed.inp -17.15247383327696 OK ( 4.38 sec) h2o_dip_berry.inp 2.91646301 OK ( 1.38 sec) h2o_dip_iso.inp 2.88539751 OK ( 1.40 sec) H2-inpp.inp - OK ( 0.90 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 1.29 sec) core_pp_1.inp -17.06757316686468 OK ( 0.70 sec) core_pp_2.inp -16.52445511182569 OK ( 0.96 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.25 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 1.66 sec) Ar-fine-1.inp -21.10344502369166 OK ( 0.81 sec) H2O-none.inp -17.64549062000245 OK ( 0.78 sec) H2O-noheader.inp -17.64549062000245 OK ( 0.62 sec) h4.t1.inp -2.09271001057910 OK ( 1.04 sec) h4.t2.inp -1.16908577343932 OK ( 1.39 sec) h4.t3.inp -2.02728809228925 OK ( 1.49 sec) h4.t4.inp 2.20545334174377 OK ( 1.44 sec) h4.t5.inp -2.09271001057910 OK ( 1.23 sec) h2.t1.inp -1.13667556232085 OK ( 15.05 sec) h2.t2.inp -1.13667556232086 OK ( 14.05 sec) Li2-0-SCF-PBE.inp -3.49794779473645 OK ( 59.40 sec) Li2-1-nSCF-EV.inp -3.56444711606754 OK ( 2.41 sec) Li2-2-nSCF-EV93.inp -3.88884912686047 OK ( 2.32 sec) Li2-3-nSCF-EV93.inp 0.054496680776 OK ( 2.47 sec) Li2-4-nSCF-EV93.inp -0.128993904859 OK ( 2.29 sec) Ne_debug.inp -34.33457110264367 OK ( 6.72 sec) ghost_md.inp 0.00000000000000 OK ( 6.14 sec) hf.inp -19.51410572465912 OK ( 0.71 sec) He_PBE.inp -1.14398524502662 OK ( 2.19 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-gpw-1 (69 of 271) done in 247.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-xc (77 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-gpw-3 H+.inp 0.01842623370790 OK ( 1.58 sec) H+.TI.inp 0.01842623370778 OK ( 1.61 sec) He2H-.inp -0.64219584186814 OK ( 1.37 sec) H+-bloechl.inp 0.01842328533387 OK ( 1.09 sec) He2H-bloechl-md.inp -0.53855807719400 OK ( 2.41 sec) He2H-bloechl.inp -0.33998448719759 OK ( 1.14 sec) H2O-bloechl.inp -17.15579833529083 OK ( 7.30 sec) H2O-bloechl-Spl.inp -17.15578542650812 OK ( 7.78 sec) H2O-bloechl-restraint.inp -17.14839328267187 OK ( 8.96 sec) CN.inp 0.751382 OK ( 1.43 sec) rsgrid-dist-1.inp -1.71460241033641 OK ( 10.55 sec) 2H2O_bsse.inp -0.000221 OK ( 3.45 sec) 2H2O_bsse_r.inp -0.000221 OK ( 2.32 sec) 3H2O_bsse.inp -1.271011 OK ( 5.77 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 6.11 sec) OH-H2O-bsse.inp -0.112213 OK ( 17.09 sec) H2O-langevin-1.inp -17.14549194468277 OK ( 2.85 sec) H2O-langevin-2.inp -17.14566019286764 OK ( 2.06 sec) H2O-ref-1.inp -17.14023455320292 OK ( 5.65 sec) H2O-ref-2.inp -17.14023455845744 OK ( 2.49 sec) H2O-ata.inp -17.14619636541358 OK ( 2.80 sec) CN-lowdin.inp 1.000000 OK ( 1.38 sec) H-ROKS.inp -0.47437344093798 OK ( 1.56 sec) N-ROKS.inp -9.72861898224378 OK ( 2.07 sec) O2-ROKS.inp -31.86289250218326 OK ( 7.25 sec) H+solv1.inp -0.10460403923644 OK ( 5.66 sec) H2O-solv.inp -14.76967241543187 OK ( 6.36 sec) H2O-solv2.inp -14.76967241543187 OK ( 6.13 sec) H2O-xc_none.inp -13.34544293762809 OK ( 4.63 sec) dynamics.inp -15.53408184307822 OK ( 1.13 sec) CH3OH.inp - OK ( 1.30 sec) rsgrid-dist-2.inp -17.15330028606835 OK ( 6.01 sec) rsgrid-dist-3.inp -16.47649111001179 OK ( 5.73 sec) dynamics-2.inp -17.19699427513575 OK ( 6.25 sec) ghost_overlap.inp -17.10554013359480 OK ( 4.11 sec) ghost_overlap_vdw.inp -17.10561530430209 OK ( 4.06 sec) NO2-mulliken.inp 1.000000 OK ( 6.96 sec) NO2-lowdin.inp 1.000000 OK ( 7.78 sec) O2-UKS-GPW-relax_multip.inp -31.86509210053485 OK ( 2.00 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069242792 OK ( 14.14 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209577837 OK ( 39.68 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-gpw-3 (67 of 271) done in 260.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-hfx-wfn-fitting (78 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105672482 OK ( 94.55 sec) H2plus2_implicit_md.inp -0.480570779548552 OK ( 65.06 sec) Hplus_dbl_cstr_md.inp -0.240556884153797 OK ( 35.77 sec) H2O_dbl_cstr_otcg.inp -17.21985837788870 OK ( 37.15 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-ps-implicit-2-1 (70 of 271) done in 237.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-tddfpt (79 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732555 OK ( 0.77 sec) ch2o-2.inp -5.75087368892706 OK ( 0.27 sec) ch2o-3.inp -5.75463060809440 OK ( 1.10 sec) H+.inp 0.23499952945092 OK ( 1.73 sec) ch2o-4.inp -5.75087369849489 OK ( 0.98 sec) ch2o-5.inp -5.75463063389092 OK ( 2.84 sec) ch2o.inp -5.75087391751537 OK ( 0.21 sec) ch2o-r.inp -5.75087391754637 OK ( 0.13 sec) ch2o-p.inp -5.75087391754637 OK ( 0.26 sec) co.inp -5.04980895105760 OK ( 0.19 sec) h2o-1.inp -130.55701160134799 OK ( 5.06 sec) h2o-2.inp -130.54671457543003 OK ( 3.95 sec) h2o-3.inp -130.53135445145833 OK ( 4.97 sec) h2o-4.inp -130.55701202522701 OK ( 5.35 sec) h2o.inp -130.41378131485655 OK ( 2.29 sec) h2o_hb_corr.inp -12.22019537999130 OK ( 5.25 sec) ch2o-ot1.inp -5.75817760657272 OK ( 0.44 sec) ch2o-ot2.inp -5.60300975790436 OK ( 0.35 sec) ch2o-ot3.inp -5.74238713882779 OK ( 0.46 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.41 sec) ch2o-ot6.inp -5.72519022607778 OK ( 0.31 sec) h2o-5.inp -130.55701160134799 OK ( 6.53 sec) test-lsd.inp -5.75878702495211 OK ( 2.26 sec) fa_atprop.inp -5.75463073188988 OK ( 0.64 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.19 sec) h2o_atprop.inp -130.55609411129302 OK ( 16.19 sec) h2o_md.inp -130.43511524968505 OK ( 9.92 sec) h2o_emd.inp -4.06522754234820 OK ( 6.58 sec) h2o_rtp.inp -4.06552855730937 OK ( 2.60 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 8.86 sec) h2o_hb_corr_1.inp -12.22019537999130 OK ( 5.05 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 5.28 sec) h2o_disp1.inp -130.41378131485655 OK ( 2.88 sec) h2o_disp2.inp -130.75835613183929 OK ( 2.81 sec) h2o_disp3.inp -130.76542984866683 OK ( 13.83 sec) h2o-6.inp -131.25337252595810 OK ( 13.91 sec) h2o-7.inp -131.26536755467669 OK ( 20.10 sec) h2o-atprop1.inp -130.77763634728424 OK ( 23.02 sec) h2o-atprop2.inp -131.68099550861825 OK ( 22.56 sec) h2o-atprop3.inp -131.33465894123026 OK ( 11.64 sec) c_kp1.inp -13.76936383448731 OK ( 27.70 sec) c_kp2.inp -13.76786043591554 OK ( 20.63 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/DFTB/regtest-scc (64 of 271) done in 291.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-tddfpt-stda (80 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543667 OK ( 0.97 sec) geo_opt_cg_2pnt.inp -35.282422123859611 OK ( 1.09 sec) geo_opt_cg_fit.inp -35.282422125840093 OK ( 2.39 sec) geo_opt_cg_gold.inp -35.282422125930694 OK ( 2.19 sec) geo_opt_lbfgs.inp -35.282422125160885 OK ( 0.66 sec) cell_opt_direct_bfgs.inp -35.644084205321583 OK ( 1.88 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340690 OK ( 2.07 sec) cell_opt_direct_cg_gold.inp -35.644084195146732 OK ( 6.69 sec) cell_opt_direct_lbfgs.inp -35.644084204265283 OK ( 1.08 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653457 OK ( 6.47 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084152034608 OK ( 4.01 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203939904 OK ( 10.20 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084205412547 OK ( 8.32 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084195688301 OK ( 2.94 sec) cs_geo_opt_bfgs.inp -34.165775691654943 OK ( 1.16 sec) cs_geo_opt_cg_2pnt.inp -34.165775860241922 OK ( 1.26 sec) cs_geo_opt_cg_fit.inp -34.165775838192282 OK ( 3.56 sec) cs_geo_opt_cg_gold.inp -34.165775835825713 OK ( 3.33 sec) cs_geo_opt_lbfgs.inp -34.165775670048319 OK ( 0.54 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233519 OK ( 1.78 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049055 OK ( 1.88 sec) cs_cell_opt_direct_cg_gold.inp -34.187395868578641 OK ( 6.33 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212221 OK ( 0.85 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767854 OK ( 3.56 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395702698112 OK ( 2.58 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859426090 OK ( 5.19 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395865820903 OK ( 3.99 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395782490263 OK ( 2.63 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867265531 OK ( 1.51 sec) cell_sym_cubic.inp -129.122479134467710 OK ( 4.91 sec) cell_sym_hexagonal.inp -129.052065318845564 OK ( 5.70 sec) cell_sym_monoclinic.inp -129.286370337215317 OK ( 5.67 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702949290 OK ( 5.20 sec) cell_sym_none.inp -129.286370322639556 OK ( 5.49 sec) cell_sym_orthorhombic.inp -129.286369453629675 OK ( 4.93 sec) cell_sym_rhombohedral.inp -129.034371050831453 OK ( 4.24 sec) cell_sym_tetragonal_ab.inp -129.236924374202971 OK ( 4.40 sec) cell_sym_tetragonal_ac.inp -129.221951269888592 OK ( 4.35 sec) cell_sym_tetragonal_bc.inp -129.123186086819146 OK ( 4.21 sec) cell_sym_tetragonal.inp -129.236924374202971 OK ( 4.47 sec) cell_sym_triclinic.inp -129.286370322639556 OK ( 5.30 sec) cell_opt_constraint_none.inp -1210.562919202424382 OK ( 3.87 sec) cell_opt_constraint_xy.inp -1210.460826328136363 OK ( 5.21 sec) cell_opt_constraint_z.inp -1210.524637046745966 OK ( 3.47 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-opt (73 of 271) done in 194.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-libxc (81 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-ot C2H4-init.inp -12.67942273926146 OK ( 1.22 sec) C2H4.inp -13.40449179131765 OK ( 6.22 sec) He2_ddapc_constraint.inp -5.12409717641054 OK ( 7.59 sec) He2_ddapc_constraint-2.inp -45.93925860099813 OK ( 7.54 sec) He2_ddapc_constraint-3.inp -6.83736408177577 OK ( 8.52 sec) He2_none.inp -5.14307655580263 OK ( 3.65 sec) He2_none_full_all.inp -5.14633419448993 OK ( 9.10 sec) He2_none_full_single.inp -5.14635296460529 OK ( 8.24 sec) He2_none_full_inverse.inp -5.14635321507567 OK ( 7.74 sec) He2_lumos.inp - OK ( 20.22 sec) H2O-geo-ot-evals.inp -16.79779859561343 OK ( 3.11 sec) H2O-geo-ot-mols.inp -33.56384349082702 OK ( 6.05 sec) H2O-geo-ot-pdos.inp -17.11010057083330 OK ( 11.34 sec) H2O-geo-pdos.inp -17.11090886162135 OK ( 10.31 sec) H2O-geo-pdos_comp.inp -17.11090886166307 OK ( 15.60 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083338 OK ( 15.90 sec) H2O-geo-pdos_comp_list.inp -17.11090886166307 OK ( 15.20 sec) H2O-geo-ot-lumo-all.inp -17.08951226957486 OK ( 8.81 sec) sic_ddapc_rt.inp -13.49756236388241 OK ( 3.99 sec) He2_ddapc_constraint-4.inp -5.11306984458338 OK ( 6.96 sec) H2-BECKE-MD.inp -1.22343353229859 OK ( 45.96 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115975 OK ( 23.59 sec) sic_energy.inp -16.68885651353140 OK ( 1.69 sec) C2H4-elf.inp -13.40989428421631 OK ( 4.05 sec) He_a_xyz.inp -2.79892971636483 OK ( 0.59 sec) He_a_xz.inp -2.79892418663801 OK ( 0.55 sec) He_a_yz.inp -2.79892418663801 OK ( 0.52 sec) He_a_xy.inp -2.79892418663801 OK ( 0.61 sec) He_a_x.inp -2.79892988624923 OK ( 0.57 sec) He_a_y.inp -2.79892988624923 OK ( 0.52 sec) He_a_z.inp -2.79892988624922 OK ( 0.65 sec) H2O-geo-dos-1.inp -17.11090886164500 OK ( 9.45 sec) H2O-geo-dos-2.inp -17.11090886164500 OK ( 9.77 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-ot (68 of 271) done in 300.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-ps-implicit-2-2 (82 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954555 OK ( 2.41 sec) base2.inp -4.08611630192434 OK ( 23.60 sec) base3.inp -4.08519715577319 OK ( 41.63 sec) str1.inp -4.08612900850098 OK ( 20.48 sec) str2.inp -32.67544573650539 OK ( 121.85 sec) str3.inp -4.08521550626912 OK ( 124.90 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/DFTB/regtest-scc-2 (65 of 271) done in 340.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QMMM/QS/regtest-1 (83 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.663397284084E+03 OK ( 165.32 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 37.14 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QMMM/SE/regtest-force-mixing (76 of 271) done in 205.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-gpw-6-2 (84 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055962 OK ( 11.12 sec) H2O-ls-emd-ewindow.inp 0.05293807927568 OK ( 7.56 sec) H2O-ls-emd-ngs.inp -17.02550719537808 OK ( 4.07 sec) H2O-ls-rtp-bch.inp -17.08907706662019 OK ( 4.70 sec) H2O-ls-rtp.inp -17.08907732641314 OK ( 7.85 sec) H2O-ls-rtp-scf-restart.inp -17.08907732641314 OK ( 1.90 sec) H2O-ls-emd-scf-restart.inp -17.08906866055962 OK ( 2.97 sec) H2O-ls-emd-mcweeny.inp -17.08906866055962 OK ( 10.09 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336603 OK ( 3.27 sec) emd-KG.inp -18.11820168769542 OK ( 6.20 sec) H2plus-ls-rtp.inp -0.52809706445685 OK ( 5.40 sec) H2plus-ls-rtp2.inp -0.53624161700166 OK ( 5.23 sec) H2O-ls-emd-mixing.inp -17.08894042536643 OK ( 18.96 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556816873 OK ( 134.32 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-ls-rtp (75 of 271) done in 235.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-12 (85 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718474 OK ( 12.73 sec) wfn_mix_1.inp -16.04727679178779 OK ( 5.16 sec) wfn_mix_2.inp -17.19408422718476 OK ( 23.73 sec) wfn_mix_loc-0.inp -17.18852591875700 OK ( 19.36 sec) wfn_mix_loc-1.inp -16.86459883779063 OK ( 9.64 sec) wfn_mix_loc_mark-0.inp -17.18852591875700 OK ( 17.63 sec) wfn_mix_loc_mark-1.inp -16.75084004876485 OK ( 6.65 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 18.43 sec) H2O-delta-01.inp -16.81088193411482 OK ( 55.94 sec) H2O-delta-02.inp -17.17819891050897 OK ( 29.06 sec) H2O-delta-03.inp -16.81088185881683 OK ( 55.16 sec) H2O-delta-04.inp -17.17819854564583 OK ( 28.66 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 18.79 sec) H2O_added_mos_emd.inp -17.16616425765393 OK ( 12.59 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-rtp-3 (71 of 271) done in 325.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-lvlshift (86 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 3.12 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 3.19 sec) NO_tddfpt-s-1.inp 0.348494E+00 OK ( 16.38 sec) NO_tddfpt-t-1.inp 0.359779E+00 OK ( 17.07 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 3.99 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 3.82 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 19.05 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 4.16 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 4.53 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 10.04 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 17.35 sec) H2O_tddfpt_NTO.inp 0.551476E+00 OK ( 6.92 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-tddfpt (79 of 271) done in 119.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-plus_u (87 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104418978 OK ( 42.78 sec) H2-block-02.inp -5.92585104418978 OK ( 43.94 sec) H2-block-03.inp -5.92585104418978 OK ( 44.72 sec) H2-block-04.inp -5.92585104418978 OK ( 43.46 sec) H2-block-05.inp -6.05772455352326 OK ( 8.18 sec) H2-block-06.inp -5.79943194410648 OK ( 100.91 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-hfx-block (74 of 271) done in 290.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-ps-implicit-1-3 (88 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.02754472903479 OK ( 23.51 sec) argon06.inp -85.18920856558519 OK ( 13.06 sec) argon07.inp -85.02497817794040 OK ( 36.36 sec) argon08.inp -85.02306261372588 OK ( 35.52 sec) argon09.inp -85.02787775598834 OK ( 20.15 sec) argon10.inp -85.02786470427095 OK ( 20.37 sec) argon11.inp -84.67837136855326 OK ( 36.78 sec) argon12.inp -84.67843111945557 OK ( 44.42 sec) argon13.inp -84.81673425599620 OK ( 17.33 sec) argon14.inp -84.69943317947229 OK ( 6.50 sec) argon-beef.inp -42.46387625350556 OK ( 46.22 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.92 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 5.80 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 14.35 sec) dftd3bj_t4.inp -84.2983390350 OK ( 9.68 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-dft-vdw-corr-3 (72 of 271) done in 342.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-admm-4 (89 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.06 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.06 sec) 1He_PBE0.inp -2.894541926125 OK ( 0.06 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.06 sec) 3He_PBE.inp -1.898978064584 OK ( 0.05 sec) 3He_PBEsol.inp -1.865368393941 OK ( 0.06 sec) 3He_PBE0.inp -1.898189558770 OK ( 0.03 sec) 3He_PBEsol0.inp -1.874085008704 OK ( 0.05 sec) 1Ne_PBE.inp -128.831202892088 OK ( 0.06 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.06 sec) 1Ne_PBE0.inp -128.836041444428 OK ( 0.08 sec) 1Ne_PBEsol0.inp -128.596981446281 OK ( 0.08 sec) 1H2_PBE.inp -1.15888443195051 OK ( 30.07 sec) 3H2_PBE.inp -0.79527067237614 OK ( 51.38 sec) 1H2_PBEsol.inp -1.14060061541948 OK ( 30.88 sec) 3H2_PBEsol.inp -0.77570074529871 OK ( 52.92 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-xc (77 of 271) done in 177.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/ATOM/regtest-1 (90 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349917E+00 OK ( 15.71 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212156E+00 OK ( 37.69 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452E+00 OK ( 8.99 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483E+00 OK ( 0.38 sec) CH2O_stda-xtb-s.inp 0.256889E-01 OK ( 0.47 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658E+00 OK ( 6.64 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329E+00 OK ( 14.09 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565E+00 OK ( 6.08 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391E+00 OK ( 7.85 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489E+00 OK ( 7.84 sec) H2O_tddfpt_stda-s-1.inp 0.173064E+00 OK ( 2.19 sec) NO_tddfpt_stda-s-1.inp 0.375613E+00 OK ( 11.76 sec) water_xTB.inp 0.185374E+00 OK ( 22.81 sec) water_xTBi_NTO.inp 0.185374E+00 OK ( 24.53 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-tddfpt-stda (80 of 271) done in 177.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-gw-ic-model (91 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964071321 OK ( 26.46 sec) CH3-PBE0.inp -7.36936246287970 OK ( 20.69 sec) CH3-PBE0_TC.inp -7.35880126707148 OK ( 40.62 sec) CH4-HSE06.inp -8.07752172778759 OK ( 20.10 sec) CH4-HSE06_2.inp -8.07752172778759 OK ( 18.36 sec) CH4-HSE06_TC_2.inp -8.07752172778759 OK ( 24.05 sec) CH4-rsLDA.inp -8.07876568953529 OK ( 20.05 sec) CH4-PBE0.inp -8.07859057522728 OK ( 14.81 sec) CH4-PBE0_TC.inp -8.06493647354278 OK ( 25.93 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-hfx-wfn-fitting (78 of 271) done in 219.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-almo-md (92 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 36.74 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-gw-ic-model (91 of 271) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-pao-1 (93 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 2.39 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 2.38 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.28 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.28 sec) water_massive.inp -0.643671130135E+01 OK ( 1.46 sec) water_3_dist_startC.inp -0.145189973904E-03 OK ( 2.37 sec) acn-3.inp - OK ( 1.29 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.35 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.33 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.33 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.33 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 1.50 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.75 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 1.30 sec) test_pair.inp -0.138093943980071 OK ( 0.14 sec) test_ub1.inp 3.217393655177664 OK ( 0.04 sec) test_ub2.inp 2.580760859555949 OK ( 0.04 sec) mfi.inp 0.433855168086E+00 OK ( 2.78 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 2.22 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 2.30 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 2.41 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.29 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.34 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.82 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.80 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 2.31 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 2.38 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 2.17 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 2.25 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 2.32 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 2.16 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 2.31 sec) water_3_dist_2_restr.inp 0.705966204146E-03 OK ( 2.47 sec) interface.inp -0.582242994901E+00 OK ( 0.23 sec) interface-2.inp - OK ( 0.16 sec) mfi_geo.inp 0.1229559807 OK ( 1.75 sec) mfi_geo2.inp 0.0119785072 OK ( 3.68 sec) mfi_geo3.inp 0.0000039863 OK ( 4.77 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 1.50 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 1.41 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 1.65 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 1.51 sec) argon_opt_cell.inp -0.1961397942 OK ( 17.68 sec) argon_opt_cell_ks.inp -0.1951755507 OK ( 13.80 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 1.87 sec) Si_tersoff.inp -4.9278652447 OK ( 3.70 sec) nptf_ortho.inp -0.168009364820E+01 OK ( 1.21 sec) nptf_ortho_screen.inp -0.168087079778E+01 OK ( 1.17 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.38 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.37 sec) ch4legendre.inp 0.000337730329915 OK ( 0.04 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.40 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-12 (85 of 271) done in 138.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-ri-mp2 (94 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626887050 OK ( 74.16 sec) H2O_mixed_periodic_planar.inp -17.23057683721701 OK ( 78.13 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192009 OK ( 46.25 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-ps-implicit-2-2 (82 of 271) done in 202.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-almo-2 (95 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74956799 OK ( 128.74 sec) hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 113.17 sec) hbn3_1h2o_dipcor_ff.inp 13.98684707 OK ( 117.89 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.32520255 OK ( 119.31 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 102.87 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-slab (62 of 271) done in 587.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-nonortho (96 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-kp-1 c_1.inp -45.10384660417697 OK ( 47.10 sec) c_2.inp -45.68042106170507 OK ( 72.64 sec) c_3.inp -45.66762356227647 OK ( 50.06 sec) c_4.inp -45.66762356227647 OK ( 50.18 sec) c_5.inp -46.02680478899993 OK ( 31.32 sec) c_6.inp -45.65758013574231 OK ( 29.98 sec) c_gapw.inp -302.06260708591481 OK ( 50.77 sec) c_gapwxc.inp -45.66746891470724 OK ( 47.14 sec) cn_1.inp -49.27303752714298 OK ( 72.18 sec) c_dos.inp -45.65699752126596 OK ( 204.87 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-kp-1 (60 of 271) done in 664.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-gapw-4 (97 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541228099 OK ( 35.16 sec) C-HF-q4-semi.inp 7.4532330838 OK ( 25.41 sec) C-rsPBE-q4-semi.inp 7.3738759610 OK ( 28.75 sec) C-rsPBE-q4-num.inp 7.3738759845 OK ( 9.63 sec) C-rsPBE-q4-num-herm.inp 7.3738759604 OK ( 7.94 sec) H-B3LYP-q1.inp 2.5428630953 OK ( 31.41 sec) O-B97-q6.inp 30.4819187839 OK ( 39.80 sec) O-PBE0-q6.inp 2055.4451885481 OK ( 73.22 sec) O_KG.inp 0.9385716531E-01 OK ( 0.26 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.40 sec) C_nlcc_2.inp -6.886838336582 OK ( 2.39 sec) C_nlcc_3.inp 21.5261679320 OK ( 45.25 sec) C_nlcc_4.inp 1463.9149798259 OK ( 255.69 sec) upf1.inp -5.352864657647 OK ( 1.06 sec) upf2.inp -5.363886120382 OK ( 1.04 sec) ecp1.inp -5.362932801635 OK ( 0.31 sec) ecp2.inp -5.362932801635 OK ( 0.35 sec) ecp3.inp -14.882766372377 OK ( 0.37 sec) C_basis1.inp -37.747721651890 OK ( 0.61 sec) C_basis2.inp -37.728835366125 OK ( 0.12 sec) C_basis3.inp -13.923782735900 OK ( 0.60 sec) C_grb.inp -5.360945665362 OK ( 1.81 sec) C_grb2.inp -5.360945665362 OK ( 1.39 sec) Li_NLCC.inp 0.5527955347 OK ( 14.89 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/ATOM/regtest-pseudo (63 of 271) done in 595.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QMMM/SE/regtest (98 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 168.90 sec) Ar_2.inp -1055.79170847234082 OK ( 11.92 sec) Ar_3.inp -1055.30526447111311 OK ( 10.63 sec) Al_1_4.inp -8.27931596226247 OK ( 94.23 sec) H_sym.inp - OK ( 5.79 sec) cc1.inp -45.64761389790378 OK ( 165.84 sec) cc2.inp -46.03625569798427 OK ( 168.75 sec) C_bs.inp -11.26359819446581 OK ( 17.79 sec) C_band1.inp -45.08915810850812 OK ( 45.24 sec) C_band2.inp -45.08915810850812 OK ( 42.34 sec) C_band3.inp -45.08903830921183 OK ( 61.57 sec) ccn1.inp 12.8455 OK ( 61.91 sec) ccn2.inp 12.8456 OK ( 68.34 sec) ccn3.inp 3.7586 OK ( 26.81 sec) ccn4.inp 3.7586 OK ( 32.37 sec) cc2_lri.inp -55.63725191049954 OK ( 98.41 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-kp-2 (38 of 271) done in 1093.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-7-2 (99 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109223785 OK ( 19.91 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 21.24 sec) c2h2-gpw-off.inp -12.47387109223786 OK ( 20.91 sec) c2h2-gpw-off.inp 0.261219 OK ( 20.62 sec) c2h2-gpw-reduce.inp -12.47387109223785 OK ( 20.44 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 20.74 sec) c2h2-gpw-restore.inp -12.47387109223785 OK ( 20.41 sec) c2h2-gpw-restore.inp 0.261219 OK ( 20.52 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-lvlshift (86 of 271) done in 172.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-nmr-uks-1 (100 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205314608 OK ( 0.86 sec) H2O-qmmm-gauss-1.inp -16.70851092184273 OK ( 17.32 sec) H2O-qmmm-gauss-2.inp -16.86188849952111 OK ( 2.25 sec) H2O-qmmm-gauss-3.inp -16.83342020737277 OK ( 2.85 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 5.21 sec) H2O-qmmm-gauss-5.inp -16.86188849952111 OK ( 2.31 sec) H2O-qmmm-gauss-6.inp -16.78375982393608 OK ( 2.29 sec) H2O-qmmm-gauss-7.inp -16.89896479548675 OK ( 2.23 sec) H2O-qmmm-gauss-8.inp -16.87501328403209 OK ( 2.27 sec) H2O-qmmm-gauss-9.inp -16.69361998788434 OK ( 1.93 sec) H2O-qmmm-gauss-10.inp -16.76034008277713 OK ( 1.71 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 2.77 sec) H2O-qmmm-gauss-12.inp -16.85836829399485 OK ( 2.26 sec) H2O-qmmm-gauss-13.inp -16.67363982385216 OK ( 5.12 sec) H2O-qmmm-none-1.inp -16.8984814276 OK ( 3.39 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 10.89 sec) H2O-qmmm-gauss-15.inp -17.1591059586 OK ( 2.14 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 4.75 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 4.67 sec) H2O-qmmm-gauss-18.inp -17.4328106396 OK ( 8.00 sec) H2O-qmmm-gauss-19.inp -17.4328106396 OK ( 7.66 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414136430 OK ( 45.59 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620357936 OK ( 70.34 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QMMM/QS/regtest-1 (83 of 271) done in 226.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-hfx-periodic (101 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012313 OK ( 38.04 sec) Ar_mixed_planar.inp -21.07446762463886 OK ( 33.62 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739778 OK ( 6.15 sec) Ar_spatial_dep_dielec.inp -33.08869360711060 OK ( 27.55 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132456 OK ( 74.20 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-ps-implicit-1-3 (88 of 271) done in 184.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-hybrid-4 (102 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388142586 OK ( 5.22 sec) H2O-rks-otcg.inp 0.00810424620003 OK ( 6.92 sec) H2O-uks-diag.inp 0.00708260976912 OK ( 6.21 sec) H2O-uks-otcg.inp 0.00708256745164 OK ( 10.83 sec) H2O-rks-diag-mulliken.inp 0.04016461164773 OK ( 5.42 sec) H2O-rks-otcg-mulliken.inp 0.04016161482100 OK ( 7.67 sec) H2O-uks-diag-mulliken.inp 0.04340477282840 OK ( 6.46 sec) H2O-uks-otcg-mulliken.inp 0.04340807277597 OK ( 9.37 sec) H2O-rks-diag-lowdin.inp 0.03063888608614 OK ( 2.47 sec) H2O-rks-otcg-lowdin.inp 0.03063889566775 OK ( 0.61 sec) H2O-uks-diag-lowdin.inp 0.03279091877857 OK ( 3.95 sec) H2O-uks-otcg-lowdin.inp 0.03279099850601 OK ( 4.08 sec) H2O-rks-u_ramping.inp 0.04016157905618 OK ( 17.34 sec) H2O-uks-u_ramping.inp 0.04016672561923 OK ( 28.01 sec) H2O-rks-u_ramping_reset.inp 0.04016030369609 OK ( 22.37 sec) H2O-uks-u_ramping_reset.inp 0.04016518518633 OK ( 36.93 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-plus_u (87 of 271) done in 185.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-gapw (103 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525971 OK ( 11.10 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448826015 OK ( 8.94 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205542257 OK ( 9.20 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448826015 OK ( 9.39 sec) MD-1.inp -8.09070010111090 OK ( 43.09 sec) MD-2_OT.inp -8.08815690678403 OK ( 44.03 sec) MD-2_no_OT.inp -8.08817594713598 OK ( 44.70 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-admm-4 (89 of 271) done in 177.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-nmr-6 (104 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/ATOM/regtest-1 Ac.inp -24338.791030113960 OK ( 0.45 sec) Ag.inp -5315.691187428907 OK ( 2.76 sec) Al.inp -242.815232497788 OK ( 1.60 sec) Am.inp -30427.792798442002 OK ( 3.67 sec) Ar.inp -526.694446799818 OK ( 1.64 sec) As.inp -2260.822276847686 OK ( 2.33 sec) At.inp -21838.167125322623 OK ( 0.36 sec) Au.inp -19017.203789898038 OK ( 0.82 sec) Ba.inp -8135.267022793064 OK ( 0.65 sec) Be.inp -12.028666750855 OK ( 0.22 sec) Bi.inp -21538.492056252562 OK ( 3.85 sec) B.inp -24.642996122822 OK ( 1.70 sec) Bk.inp -29092.102935137038 OK ( 1.54 sec) Br.inp -2573.230344502084 OK ( 0.16 sec) Ca.inp -36.624348718726 OK ( 0.14 sec) Cd.inp -4755.162250522523 OK ( 0.09 sec) Ce.inp -7580.953295739560 OK ( 0.69 sec) Cf.inp -32945.088998310493 OK ( 0.71 sec) C.inp -37.800453482379 OK ( 1.50 sec) Cl.inp -12.014421996940 OK ( 0.15 sec) Cm.inp -32145.587504855048 OK ( 0.75 sec) Co.inp -1380.064008932946 OK ( 1.17 sec) Cr.inp -1048.280115347612 OK ( 1.63 sec) Cs.inp -7783.852858866988 OK ( 2.39 sec) Cu.inp -1660.947580362266 OK ( 2.88 sec) Dy.inp -12424.359254432267 OK ( 2.35 sec) Er.inp -13365.376348109585 OK ( 1.18 sec) Es.inp -28975.418149042984 OK ( 0.10 sec) Eu.inp -11038.900942216127 OK ( 2.12 sec) Fe.inp -1269.185907354047 OK ( 0.13 sec) F.inp -24.155930244393 OK ( 0.12 sec) Fm.inp -31274.345815344710 OK ( 1.77 sec) Fr.inp -24256.533496930395 OK ( 1.72 sec) Ga.inp -141.305136524845 OK ( 0.27 sec) Gd.inp -10382.687670791551 OK ( 0.71 sec) Ge.inp -2076.605271023540 OK ( 2.72 sec) He.inp -2.855160426154 OK ( 0.07 sec) Hf.inp -14315.157855084744 OK ( 0.29 sec) Hg.inp -18489.969415112206 OK ( 4.21 sec) H.inp -0.457648648451 OK ( 0.05 sec) Ho.inp -12061.463640656399 OK ( 2.27 sec) I.inp -6277.337937891361 OK ( 0.10 sec) In.inp -5742.002592064519 OK ( 2.45 sec) Ir.inp -16809.392853649311 OK ( 2.69 sec) K.inp -599.894767798057 OK ( 0.06 sec) Kr.inp -1202.238539503369 OK ( 0.52 sec) La.inp -8907.178393447981 OK ( 0.64 sec) Li.inp -7.448964316275 OK ( 0.06 sec) Lr.inp -33560.761446558652 OK ( 1.11 sec) Lu.inp -13847.754838320003 OK ( 0.74 sec) Md.inp -32034.920390459109 OK ( 1.09 sec) Mg.inp -199.838235999810 OK ( 0.08 sec) Mn.inp -1148.426745992360 OK ( 1.26 sec) Mo.inp -7.280764062212 OK ( 0.22 sec) Na.inp -162.164361900050 OK ( 3.25 sec) Nb.inp -3788.706944734592 OK ( 0.73 sec) Nd.inp -9285.360557295460 OK ( 2.38 sec) Ne.inp -128.741292431383 OK ( 2.43 sec) Ni.inp -1507.584369129005 OK ( 2.23 sec) N.inp -54.324392743876 OK ( 0.47 sec) No.inp -32781.062987846890 OK ( 0.62 sec) Np.inp -26324.227023421809 OK ( 0.56 sec) O.inp -74.916452218172 OK ( 0.36 sec) Os.inp -16293.593739778880 OK ( 1.11 sec) Pa.inp -25009.637645804236 OK ( 1.27 sec) Pb.inp -19523.620036653570 OK ( 2.69 sec) Pd.inp -4937.941493761916 OK ( 2.73 sec) P.inp -341.025422074612 OK ( 4.00 sec) Pm.inp -9651.249736044909 OK ( 1.78 sec) Po.inp -20670.502303047491 OK ( 1.47 sec) Pr.inp -8895.969300207922 OK ( 0.37 sec) Pt.inp -16995.855824396440 OK ( 0.35 sec) Pu.inp -27028.459891878832 OK ( 2.79 sec) Ra.inp -14723.104398983742 OK ( 0.27 sec) Rb.inp -2936.319637163681 OK ( 0.96 sec) Re.inp -15779.783125021464 OK ( 0.78 sec) Rh.inp -4682.991529519682 OK ( 0.38 sec) Rn.inp -21819.776384259429 OK ( 2.11 sec) Ru.inp -4438.882360361501 OK ( 1.46 sec) Sb.inp -6310.230407621424 OK ( 1.41 sec) Sc.inp -758.665287388328 OK ( 1.12 sec) Se.inp -2401.120959563852 OK ( 1.73 sec) Si.inp -289.360567005378 OK ( 1.31 sec) S.inp -398.093297681921 OK ( 1.53 sec) Sm.inp -10038.122558654812 OK ( 2.64 sec) Sn.inp -6019.814831869664 OK ( 1.60 sec) Sr.inp -3129.388218546495 OK ( 1.20 sec) Ta.inp -14795.474901677389 OK ( 1.52 sec) Tb.inp -11229.649115708400 OK ( 1.05 sec) Tc.inp -4206.714144398898 OK ( 0.65 sec) Te.inp -6614.277191170428 OK ( 2.22 sec) Th.inp -24362.665311389981 OK ( 2.73 sec) Ti.inp -849.069869775764 OK ( 1.81 sec) Tl.inp -18964.980392422691 OK ( 0.84 sec) Tm.inp -12943.673231341223 OK ( 2.73 sec) U.inp -25598.130377186073 OK ( 2.79 sec) V.inp -941.660675122608 OK ( 0.47 sec) W.inp -15283.018032218426 OK ( 1.88 sec) Xe.inp -5307.534782330818 OK ( 0.71 sec) Yb.inp -13395.794054369173 OK ( 0.94 sec) Y.inp -3333.557345854184 OK ( 0.70 sec) Zn.inp -1699.535304184785 OK ( 0.23 sec) Zr.inp -3536.662607697576 OK ( 1.27 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/ATOM/regtest-1 (90 of 271) done in 205.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-ot-1 (105 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557666877226 OK ( 21.12 sec) RI_MP2_H2O_MME.inp -17.054236987687052 OK ( 4.93 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399840514 OK ( 23.83 sec) RI_MP2_CH3.inp -7.284101370683208 OK ( 10.78 sec) opt_basis_O_ext_init.inp -0.09704622649536 OK ( 23.39 sec) opt_basis_O_auto_gen.inp -0.09700205003012 OK ( 30.62 sec) opt_basis_O_num_func.inp -0.09706597860860 OK ( 21.64 sec) RI_MP2_CH3_auto.inp -7.283986189880472 OK ( 10.01 sec) RI_MP2_H2O_svd.inp -17.049450979836418 OK ( 7.37 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-ri-mp2 (94 of 271) done in 160.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QMMM/QS/regtest-cdft (106 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420359 OK ( 0.42 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482423017 OK ( 0.43 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549252 OK ( 0.70 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310725 OK ( 0.70 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672387 OK ( 0.77 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547741795 OK ( 0.74 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333186 OK ( 0.90 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839907 OK ( 0.97 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699650 OK ( 1.14 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934948 OK ( 1.01 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535751 OK ( 0.70 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410289 OK ( 0.73 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843827 OK ( 0.75 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997920 OK ( 0.72 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055820 OK ( 1.04 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735538 OK ( 0.97 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106034 OK ( 1.08 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522517 OK ( 1.00 sec) UO2-switch2binary_restart-1.inp -77.426302152735047 OK ( 0.96 sec) UO2-switch2binary_restart-2.inp -77.379440574247951 OK ( 0.92 sec) UO2-switch2binary_restart-3.inp -77.372160495540044 OK ( 0.96 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184137358807 OK ( 1.11 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600962788110 OK ( 0.98 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969918737873 OK ( 1.92 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440298183958078 OK ( 2.12 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246616984 OK ( 3.27 sec) UO2-2x2x2-genpot_units.inp -77.461096432231173 OK ( 0.98 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232766 OK ( 0.74 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309457 OK ( 1.05 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722075 OK ( 0.94 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219966 OK ( 1.51 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455303 OK ( 0.68 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101291 OK ( 1.43 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618425 OK ( 0.94 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020459894 OK ( 1.68 sec) UO2-2x2x2-cascade-1.inp -77.223324647985123 OK ( 4.06 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455303 OK ( 0.69 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043114780 OK ( 0.94 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089610 OK ( 0.59 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549252 OK ( 0.71 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266279 OK ( 0.97 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972895 OK ( 0.70 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232766 OK ( 0.70 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377197 OK ( 0.95 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543743 OK ( 0.68 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549252 OK ( 0.67 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915493 OK ( 0.85 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499302 OK ( 0.68 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070552 OK ( 1.00 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774068065 OK ( 0.56 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070623 OK ( 0.55 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827853654 OK ( 2.48 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827851608 OK ( 0.56 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827854876 OK ( 0.60 sec) UO2-4x4x4-fixd.inp -619.588154772235043 OK ( 1.79 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 3.03 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 3.41 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 4.22 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 2.32 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-7-2 (99 of 271) done in 112.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/SE/regtest-2-2 (107 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966916493 OK ( 2.55 sec) H2_pao_exp.inp -1.160920889695268 OK ( 31.28 sec) H2_pao_fock.inp -1.160920879047440 OK ( 29.19 sec) H2_pao_rotinv.inp -1.160920882476354 OK ( 8.48 sec) H2_pao_gth.inp -1.160920853930925 OK ( 17.42 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 12.68 sec) H2_pao_exp_checkgrad.inp - OK ( 4.46 sec) H2_pao_fock_checkgrad.inp - OK ( 8.13 sec) H2_pao_rotinv_checkgrad.inp - OK ( 5.05 sec) H2_pao_gth_checkgrad.inp - OK ( 15.70 sec) H2_pao_fock_checkforces.inp - OK ( 8.99 sec) H2_pao_rotinv_checkforces.inp - OK ( 8.01 sec) H2O_hybrid_ML.inp -17.187378917591555 OK ( 4.02 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-pao-1 (93 of 271) done in 166.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-gapw-1 (108 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845207361392 OK ( 43.26 sec) almo-md-full-x-then-scf.inp -136.986095054989505 OK ( 62.02 sec) almo-md-no-aspc.inp -136.473484272127507 OK ( 22.26 sec) xalmo-scf-md.inp -136.705599283542540 OK ( 42.19 sec) almo-md.inp -136.622582484208749 OK ( 24.74 sec) almo-md-wannier.inp -136.473478973445481 OK ( 16.15 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-almo-md (92 of 271) done in 216.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-ps-implicit-1-1 (109 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 1.29 sec) mol.inp -0.713831957463E+02 OK ( 38.92 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.52 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.57 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.10 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.15 sec) water_3_fdbg.inp -348.94150458005100 OK ( 3.41 sec) water_3_fdbg_inv.inp -352.12828908277044 OK ( 3.91 sec) water_3_full.inp -12.8190719912 OK ( 1.97 sec) water_3_full_num.inp -12.8190719693 OK ( 2.10 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 9.48 sec) water_3_walls.inp -0.127764135533E+02 OK ( 9.72 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 9.44 sec) zwitt.inp -0.336338875788E+02 OK ( 8.43 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 14.92 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 15.31 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 13.79 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 18.52 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QMMM/SE/regtest (98 of 271) done in 165.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-pao-4 (110 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249670 OK ( 72.65 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698960 OK ( 78.28 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272432 OK ( 74.25 sec) si8_noort_broy_wc_direct_ene.inp 555.1771781396 OK ( 72.86 sec) si8_lsd_broy_stm.inp -30.92831595126390 OK ( 22.88 sec) si8_lsd_broy_wc_ene.inp 1440.4655687358 OK ( 18.89 sec) si8_lsd_broy_wc.inp 2032.3788471243 OK ( 19.67 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-gpw-6-2 (84 of 271) done in 365.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-kind (111 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 4.04 sec) CH4-PBE0_TC.inp -7.94392207394982 OK ( 13.11 sec) CH3-PBE0_TC.inp -7.34351803811808 OK ( 15.05 sec) CH3-PBE0_TC_LRC.inp -7.35848767039029 OK ( 20.04 sec) CH4-PBE0_TC_LRC.inp -7.96099821193434 OK ( 17.76 sec) farming-1.inp - OK ( 29.14 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853835 OK ( 2.90 sec) Ne-periodic-shortrange.inp -772.98184640121030 OK ( 24.55 sec) wB97X-V.inp -1.11098988553847 OK ( 8.41 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-hybrid-4 (102 of 271) done in 142.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-polar (112 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581155 OK ( 9.15 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251470411 OK ( 10.56 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833455465 OK ( 9.24 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251474723 OK ( 21.38 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581153 OK ( 7.30 sec) H2O-hybrid-tpssh_libxc.inp -76.40918264715242 OK ( 8.77 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833455856 OK ( 18.49 sec) H2O-tpssx_libxc.inp -33.88300963208439 OK ( 8.39 sec) diamond_br89_libxc_uks.inp -11.06581614908316 OK ( 205.07 sec) diamond_br89_libxc.inp -11.06581614908316 OK ( 97.91 sec) H2O-tpss_lsd.inp -34.34060245665610 OK ( 20.14 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-libxc (81 of 271) done in 425.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-5 (113 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504501110 OK ( 6.90 sec) H2O-trunc-auto.inp -75.99943504501110 OK ( 7.71 sec) H2O-coul-0.inp -76.02314790926958 OK ( 4.57 sec) H2O-trunc-auto-md.inp -0.752385976533E+02 OK ( 8.82 sec) CH3-trunc-auto.inp -39.13005530524275 OK ( 8.76 sec) CH3-trunc-1.inp -39.36116309744132 OK ( 12.28 sec) CH3-trunc-auto-md.inp -0.387264301930E+02 OK ( 20.97 sec) CH3-coul-0.inp -39.39910229689036 OK ( 10.35 sec) h2o-respa.inp -76.02310918725237 OK ( 57.56 sec) h2o-respa_restart.inp -76.02267217093630 OK ( 39.09 sec) H2O-id-auto.inp -88.00800458675090 OK ( 4.42 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-hfx-periodic (101 of 271) done in 190.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-nmr-1 (114 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 6.15 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 2.98 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 5.88 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 5.84 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 4.99 sec) no-gapw-1.inp 0.239535E+04 OK ( 11.87 sec) no-gapw-2.inp 0.134947E+05 OK ( 5.03 sec) no-gapw-3.inp 0.135134E+05 OK ( 6.74 sec) no-gapw-4.inp 0.329471E+03 OK ( 10.88 sec) no-gapw-5.inp 0.163574E+05 OK ( 4.60 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 5.55 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 5.66 sec) no-gapw-1-distributed.inp 0.239542E+04 OK ( 12.79 sec) no-gapw-1-replicated.inp 0.239542E+04 OK ( 12.69 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 5.04 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 4.70 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 3.64 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 2.38 sec) no-gapw-gpw-1.inp 0.162123E+04 OK ( 3.63 sec) h2-gapw-1.inp 0.236339E+02 OK ( 1.21 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 8.32 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 8.55 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-nmr-6 (104 of 271) done in 155.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-ot-2 (115 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681314E+03 OK ( 15.77 sec) O2-UKS-NMR-2.inp 0.681793E+03 OK ( 17.09 sec) O2-UKS-NMR-3.inp 0.681173E+03 OK ( 16.39 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 7.40 sec) O2-UKS-NMR-5.inp 0.681793E+03 OK ( 17.08 sec) O2-UKS-NMR-6.inp 0.681793E+03 OK ( 17.68 sec) O2-UKS-NMR-7.inp 0.681055E+03 OK ( 17.28 sec) O2-UKS-NMR-8.inp 0.681793E+03 OK ( 16.12 sec) O2-UKS-NMR-9.inp 0.681173E+03 OK ( 16.92 sec) O2-UKS-NMR-10.inp 0.681055E+03 OK ( 17.76 sec) O2-UKS-NMR-11.inp 0.681793E+03 OK ( 16.90 sec) O2-UKS-NMR-12.inp 0.680232E+03 OK ( 17.39 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-nmr-uks-1 (100 of 271) done in 203.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-almo-1 (116 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-nonortho graphite.inp -0.195249325171E+02 OK ( 4.33 sec) graphite2.inp -0.197272966908E+02 OK ( 4.97 sec) graphite3.inp -0.195249325171E+02 OK ( 4.00 sec) graphite-stm.inp - OK ( 49.79 sec) graphite-lumo.inp -15.517030 OK ( 10.13 sec) graph_b111.inp 2.15956187930E+01 OK ( 81.77 sec) graph_b111_gapw.inp 1.70660769660E+01 OK ( 98.19 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-nonortho (96 of 271) done in 259.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-1-4 (117 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-gapw-4 CO.inp -111.98853660284676 OK ( 2.31 sec) CO_xastpxfh.inp -92.34078808082904 OK ( 7.11 sec) CO_xastpxfh_locall.inp -92.76703520816079 OK ( 9.84 sec) CO_xastpxfh_150Ry.inp -92.84739365620283 OK ( 10.85 sec) CO_xastpxfh_pdos.inp -92.34078808082904 OK ( 8.30 sec) H2O_gpw.inp -17.10774257570917 OK ( 9.82 sec) Ne-BP.inp -128.04346037104057 OK ( 8.63 sec) H2O_gpw_full_gapw.inp -17.10774257570917 OK ( 9.54 sec) H2O_Onopaw.inp -17.10774257570917 OK ( 9.85 sec) H2O_allnopaw.inp -16.14000416645573 OK ( 103.81 sec) H2O_Hnopaw_pp.inp -14.67461500143088 OK ( 1.71 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 3.08 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 3.18 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 3.27 sec) H2O_Onopaw_gop.inp -17.10699808931176 OK ( 8.52 sec) Fe.inp -1169.32261586005461 OK ( 1.92 sec) H2O_constant_extpot_GAPW.inp -17.15693243216129 OK ( 8.36 sec) H2O_uniform_efield_GAPW.inp -17.15696477358685 OK ( 10.89 sec) O2_xas_beta_spin.inp -20.79715367779697 OK ( 16.35 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-gapw-4 (97 of 271) done in 252.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/SE/regtest-3-4 (118 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488258815 OK ( 6.03 sec) ZrF2-PM6.inp -986.05934590959043 OK ( 2.10 sec) Hg_cat.inp -17.60873200000000 OK ( 0.42 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.10 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.11 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.10 sec) Fe2.inp -841.18110698087821 OK ( 0.88 sec) FeC.inp -545.05816363206497 OK ( 0.51 sec) FeH_1cat.inp -427.83088810217498 OK ( 0.75 sec) FeH_7cat.inp -144.32569270051394 OK ( 0.47 sec) FeH_8cat.inp -46.77363824958216 OK ( 0.69 sec) FeH_9cat.inp 11798.83943644446481 OK ( 0.07 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968341670 OK ( 5.63 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488258815 OK ( 6.61 sec) CH3Cl2.inp -675.24590158166961 OK ( 2.90 sec) c2h5cl.inp -567.95662868872773 OK ( 30.07 sec) sio2.inp -655.26147156431989 OK ( 9.95 sec) stp1.inp -1789.84713338782581 OK ( 0.47 sec) stp2.inp -1866.80999960500480 OK ( 0.58 sec) stp3.inp -1830.57737362865873 OK ( 0.60 sec) stp4.inp -1855.59205973407916 OK ( 0.46 sec) stp6.inp -1789.84713338782581 OK ( 0.46 sec) scan_zn_1w_cp2k.inp -282.31129947389360 OK ( 5.15 sec) zn_1w_debug.inp -329.29454943709055 OK ( 27.23 sec) H2O-32.inp -10178.11028409515893 OK ( 9.75 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983702 OK ( 0.75 sec) 2h2o_disp1.inp -649.05174548613297 OK ( 0.30 sec) 2h2o_disp2.inp -649.05174548613297 OK ( 0.32 sec) 2h2o_disp3.inp -649.14047694570911 OK ( 0.72 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/SE/regtest-2-2 (107 of 271) done in 135.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-mp2-3 (119 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QMMM/QS/regtest-cdft HeH-water-noconstraint.inp -2.95332848942852 OK ( 6.16 sec) HeH-water-cdft-state-1.inp - OK ( 30.18 sec) HeH-water-cdft-state-2.inp - OK ( 22.04 sec) HeH-water-mixed-cdft-1.inp 0.318940758388 OK ( 8.34 sec) HeH-water-mixed-cdft-2.inp 0.318940758388 OK ( 12.04 sec) HeH-water-mixed-cdft-3.inp -2.564762048137434 OK ( 23.52 sec) HeH-water-mixed-cdft-4.inp -2.564762048124400 OK ( 32.83 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QMMM/QS/regtest-cdft (106 of 271) done in 141.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-sccs-2 (120 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-ot-1 H2O.inp -17.13993294347303 OK ( 4.16 sec) H2O-print.inp -17.13993294347303 OK ( 9.10 sec) H2O-OT-1.inp -17.13993288711852 OK ( 4.54 sec) H2O-OT-2.inp -17.13993271169231 OK ( 3.90 sec) H2O-OT-3.inp -17.14010565296122 OK ( 14.37 sec) H2O-OT-4.inp -17.13983663796187 OK ( 2.28 sec) H2O-OT-5.inp -17.14028120016565 OK ( 1.16 sec) H2O-OT-6.inp -17.14023441038948 OK ( 6.85 sec) H2-1.inp -0.81434928939898 OK ( 7.12 sec) H2-2.inp -0.80551808334131 OK ( 5.53 sec) H2-3.inp -0.81893458480549 OK ( 7.04 sec) Ar-14.inp -20.95260103651521 OK ( 0.84 sec) Ar-15.inp -20.94915328744419 OK ( 1.28 sec) Ar-16.inp -20.95260103651521 OK ( 0.83 sec) Ar-17.inp -20.94915310647788 OK ( 0.98 sec) Ar-18.inp -20.95260103651521 OK ( 0.72 sec) Ar-19.inp -20.94915329488905 OK ( 1.07 sec) Ar-20.inp -20.95260103651521 OK ( 0.78 sec) Ar-21.inp -20.94915329581136 OK ( 0.88 sec) H2O-7.inp -16.61131960956055 OK ( 1.04 sec) H2O-8.inp -16.81098263922691 OK ( 4.22 sec) H2O-9.inp -16.81101028393629 OK ( 2.62 sec) H2O-10.inp -16.81101154661030 OK ( 2.92 sec) H2O-OT-ASPC-1.inp -17.13993294752109 OK ( 7.46 sec) H2O-OT-ASPC-2.inp -17.13994191008362 OK ( 6.15 sec) H2O-OT-ASPC-3.inp -17.13994199189057 OK ( 8.25 sec) H2O-OT-ASPC-4.inp -17.13994198373833 OK ( 7.57 sec) H2O-OT-ASPC-5.inp -17.13993068768172 OK ( 4.14 sec) H2O-OT-ASPC-6.inp -17.13941008477987 OK ( 4.07 sec) H2O-bs_input.inp -17.13993294347303 OK ( 3.79 sec) H2O-broyden-1.inp -17.16150836032280 OK ( 7.20 sec) H2O-broyden-2.inp -17.16049547937275 OK ( 7.51 sec) H2O-inverse_up.inp -17.14017488222621 OK ( 6.30 sec) H2O-magnetic.inp 0.00000000 OK ( 2.34 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-ot-1 (105 of 271) done in 173.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-dm-ls-scf-3 (121 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049703096 OK ( 31.22 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-sccs-2 (120 of 271) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-hole-funct (122 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005919 OK ( 17.80 sec) H2_dist_0.9_pao.inp -1.153696829899788 OK ( 18.71 sec) H2_dist_1.2_pao.inp -1.105593015895766 OK ( 15.47 sec) H2_dist_0.9_GP.inp -1.153605590905096 OK ( 1.64 sec) H2_dist_0.9_NN.inp -1.153602373735636 OK ( 4.71 sec) H2_dist_0.9_LAZY.inp -1.153510619360206 OK ( 1.55 sec) H2_GP_pot_checkforces.inp - OK ( 11.57 sec) H2_GP_overlap_checkforces.inp - OK ( 10.47 sec) H2_GP_r12_checkforces.inp - OK ( 12.33 sec) H2_LAZY_checkforces.inp - OK ( 12.32 sec) H2_NN_r12_checkforces.inp - OK ( 13.76 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-pao-4 (110 of 271) done in 129.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/MC/regtest (123 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200276498 OK ( 15.68 sec) CH3_GPW.inp -7.299545357478635 OK ( 27.14 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-mp2-3 (119 of 271) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/SE/regtest-3-2 (124 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725440486 OK ( 18.82 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726266039 OK ( 20.89 sec) Ar_mixed_cuboidal.inp -21.07447022552227 OK ( 39.75 sec) Ar_mixed_cylindrical.inp -21.07447169544775 OK ( 38.06 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467386 OK ( 5.05 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467386 OK ( 4.82 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550852 OK ( 11.73 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-ps-implicit-1-1 (109 of 271) done in 145.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-bs (125 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 29.15 sec) JAC_us.inp -0.123302841454E+03 OK ( 29.52 sec) JAC_gen.inp -0.125331681881E+03 OK ( 30.51 sec) arginine.inp 0.109450724370E+00 OK ( 0.66 sec) arginine0.inp 0.115267385339E+00 OK ( 0.60 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.48 sec) water_reord.inp 0.183700943310E-02 OK ( 2.41 sec) phenobenz.inp 0.218738848255E+00 OK ( 0.80 sec) liquid.inp -0.857747949868E+02 OK ( 2.91 sec) wat125.inp -0.201482786158E+01 OK ( 1.06 sec) wat125_Tanneal.inp 125.766658 OK ( 1.00 sec) wat125_Tanneal_restart.inp 443.013117 OK ( 0.95 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 1.45 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.21 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.22 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 1.06 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 1.92 sec) acn-2.inp - OK ( 1.14 sec) H2OFe-5_75-2.inp - OK ( 1.00 sec) I3.inp 0.130398739829E+02 OK ( 0.36 sec) water_tip4p.inp -0.111390529409E-01 OK ( 2.26 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-5 (113 of 271) done in 125.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-dft-filtermat (126 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-kind ch2o_1.inp -22.56644338703136 OK ( 1.81 sec) ch2o_2.inp -22.56644338703136 OK ( 1.85 sec) ch2o_3.inp -59.93603129436826 OK ( 2.18 sec) ch2o_4.inp -59.93603129436826 OK ( 2.14 sec) ch2o_5.inp -22.56644338703136 OK ( 1.92 sec) ch2o_6.inp -59.93603129436826 OK ( 2.29 sec) ch2o_7.inp -22.56644338703136 OK ( 2.18 sec) ch2o_8.inp -22.56644338703136 OK ( 2.22 sec) ch2o_9.inp -22.56644338703136 OK ( 2.01 sec) H2_upf.inp -1.13501865920223 OK ( 21.60 sec) H2O_upf.inp -17.11484023961889 OK ( 36.22 sec) CH2O_upf.inp -22.74204053309940 OK ( 53.73 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-kind (111 of 271) done in 139.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-nmr-4 (127 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-polar h2o_LRraman.inp 0.006125121412 OK ( 1.45 sec) h2o_LRraman_loc.inp 0.009153812508 OK ( 28.21 sec) h2o_LRraman_noort.inp 0.023303680948 OK ( 11.29 sec) H2O_md_polar.inp 0.635317998131 OK ( 75.56 sec) xTB_LRraman.inp 0.804852847403 OK ( 0.41 sec) xTB_LRraman_loc.inp 0.804852847403 OK ( 0.43 sec) h2o_LRraman_LRI.inp 0.004262650646 OK ( 3.70 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-polar (112 of 271) done in 127.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-gpw-7 (128 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414028 OK ( 2.62 sec) H2O-gapw-all.inp -75.88129901177507 OK ( 3.06 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 1.15 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 1.07 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 1.05 sec) H2O-gapwxc-gth.inp -17.16421780562361 OK ( 7.24 sec) H2S-gapw.inp -11.26886317831774 OK ( 2.18 sec) HF_gapw_all_LB.inp -98.78814781392279 OK ( 2.84 sec) OF_gapw_all_lsd_LB.inp -174.10093734962655 OK ( 5.25 sec) H-gapw-all.inp -0.49303180665609 OK ( 1.26 sec) He2-all.inp -5.00398521082511 OK ( 1.98 sec) He2-all-md.inp -5.02915069982163 OK ( 14.34 sec) H2O-gapw-gth-pvh.inp -17.16034506414028 OK ( 2.51 sec) H2O-gapw-all_noortho.inp -75.88145710711738 OK ( 6.50 sec) H2O-gapw-all_localize_noortho.inp 7.0317611594 OK ( 1.68 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 2.09 sec) Be_GAPW.inp -14.78558413889484 OK ( 1.60 sec) Na_atom.inp -154.80563563673249 OK ( 15.45 sec) h2o_dist.inp -17.10541211309395 OK ( 5.10 sec) H2S-gapw-gop.inp -11.25667348799493 OK ( 6.75 sec) H2S-gapw-ot.inp -11.03318649928661 OK ( 2.55 sec) H2S-gapw-gop-ot.inp -11.25777225805319 OK ( 7.16 sec) xrd.inp - OK ( 3.34 sec) HF_gapw_TPSS.inp -100.48684877597384 OK ( 174.34 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-gapw (103 of 271) done in 291.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-pol (129 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-ot-2 N3-1.inp -29.59821176167740 OK ( 1.10 sec) N3-2.inp -29.65932125325980 OK ( 5.72 sec) N3-3.inp -29.49104040642095 OK ( 6.29 sec) N3-4.inp -29.21393266859449 OK ( 5.79 sec) N3-5.inp -29.50636857434670 OK ( 10.33 sec) N3-6.inp -29.47155900749362 OK ( 6.25 sec) N3-7.inp -29.34245996480403 OK ( 6.82 sec) N3-8.inp -27.49588880552323 OK ( 4.12 sec) N3-9.inp -29.51855379656316 OK ( 4.27 sec) N3-10.inp -29.76885496566738 OK ( 3.00 sec) H2O-sic-ad-1.inp -16.09479367271419 OK ( 1.46 sec) H2O-sic-ad-2.inp -16.19211475613395 OK ( 1.97 sec) H-1.inp -0.48747822927139 OK ( 0.89 sec) H-2.inp -0.48747588716603 OK ( 0.67 sec) H2O-1.inp -15.42239209735924 OK ( 0.71 sec) H2O.inp -17.16150637179279 OK ( 3.77 sec) H2O-dist-1.inp -34.28553811389403 OK ( 1.98 sec) H2O-dist-2.inp -34.28553811389403 OK ( 1.96 sec) H2O-dist-3.inp -34.28553811389403 OK ( 1.93 sec) H2O-dist-4.inp -34.28553811389403 OK ( 1.91 sec) H2O-dist-8.inp -33.47012389901272 OK ( 0.59 sec) H2_trip.inp -0.71619563505474 OK ( 1.66 sec) C-sic-1.inp -5.25260234791285 OK ( 3.86 sec) C-sic-2.inp -5.28420620593523 OK ( 2.64 sec) C_ot.inp -5.33746454516260 OK ( 1.24 sec) C_fermi.inp -5.34109284627952 OK ( 1.21 sec) Al_fermi.inp -8.17296838739046 OK ( 10.84 sec) H2O-plan-2.inp - OK ( 3.78 sec) H2O-plan-3.inp - OK ( 4.54 sec) H2O-broy.inp -15.92280592863549 OK ( 1.41 sec) H2O-dist-17.inp -33.47012389901272 OK ( 0.56 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-ot-2 (115 of 271) done in 125.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-6 (130 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 6.98 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 6.21 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 7.57 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 7.08 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 7.19 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 7.68 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 7.67 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 7.23 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 7.92 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 7.02 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 6.59 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 7.24 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 7.23 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 7.04 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 25.76 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-nmr-1 (114 of 271) done in 137.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-ps-implicit-1-2 (131 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649560448 OK ( 13.26 sec) almo-no-deloc.inp -137.557304847837173 OK ( 12.23 sec) s-almo-no-deloc.inp -376.100811039360281 OK ( 31.47 sec) s-almo-no-deloc-odd-ne.inp -115.255611360340424 OK ( 36.41 sec) FH-chain.inp -98.108319996507802 OK ( 11.99 sec) ion-pair.inp -115.006279639492021 OK ( 114.29 sec) LiF.inp -127.539319485678277 OK ( 62.53 sec) zero-electron-frag.inp -98.728605260075284 OK ( 20.40 sec) matrix-iterate.inp -127.379124535160543 OK ( 79.00 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-almo-2 (95 of 271) done in 388.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/SE/regtest-2-1 (132 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-gapw-1 CO.inp -110.24233125201616 OK ( 1.34 sec) CO_xastphh.inp -100.25171072116839 OK ( 2.66 sec) CO_xastphh_r.inp -90.51322995242403 OK ( 5.04 sec) CO_xastpfh.inp -79.09997117400279 OK ( 6.80 sec) CH3SH_xastpfh_overlap.inp -430.51912534155224 OK ( 62.35 sec) CH3SH_xastpfh_list.inp -430.51907934798334 OK ( 18.70 sec) c8_pmix_gapw_all.inp -302.63376739633361 OK ( 22.62 sec) c8_pmix_gapw_all_xashh.inp -297.77088288774564 OK ( 17.49 sec) c8_broy_gapw_all.inp -303.76231051465663 OK ( 5.11 sec) c8_broy_gapw_all_xashh.inp -296.95066303778185 OK ( 43.16 sec) CO_xastpfh_gsot.inp -79.09997113686592 OK ( 9.44 sec) CO_xastpflex.inp -104.77564814878893 OK ( 31.55 sec) CO_xastpflex_c0.3l0.7.inp -96.35021370323874 OK ( 4.17 sec) CO_xastpflex_c0.3.inp -96.24333752598636 OK ( 4.40 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-gapw-1 (108 of 271) done in 245.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-dft-vdw-corr-2 (133 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668858981 OK ( 14.39 sec) Al2O3.inp -202.455703790501957 OK ( 8.93 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 8.70 sec) Co_complex.inp -134.129933981832437 OK ( 3.70 sec) N3_rp_md.inp -270.165560049583632 OK ( 27.52 sec) N3_dp_md.inp -270.165693708854633 OK ( 27.44 sec) N3_rp_dp_md.inp -270.165612978418324 OK ( 27.39 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/SE/regtest-3-4 (118 of 271) done in 124.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-sparsity (134 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-almo-1 almo-x.inp -137.653122943844011 OK ( 10.38 sec) almo-guess.inp -137.653042892982540 OK ( 25.07 sec) almo-scf.inp -137.652214083391328 OK ( 27.48 sec) almo-d.inp -85.963944793059085 OK ( 37.09 sec) almo-fullx.inp -137.653899517152922 OK ( 13.55 sec) almo-fullx-then-scf.inp -137.653043387272248 OK ( 19.78 sec) almo-then-wannier.inp -137.653091045559307 OK ( 13.08 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-almo-1 (116 of 271) done in 152.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-admm-2 (135 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 2.92 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818486 OK ( 16.38 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106016 OK ( 6.59 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 3.35 sec) multipole_dipole.dbg_f_real.inp -0.386351982869722 OK ( 2.29 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345726 OK ( 6.35 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 5.59 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 13.08 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621473 OK ( 10.60 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 1.36 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.60 sec) multipole_ch_dip.dbg_st.inp 0.000000013963 OK ( 4.45 sec) multipole_ch_dip_qu.dbg_st.inp 0.000000036253 OK ( 3.55 sec) multipole_ch_qu.dbg_st.inp 0.000000051385 OK ( 2.77 sec) multipole_charge.dbg_st.inp 0.000000001737 OK ( 0.60 sec) multipole_dip_qu.dbg_st.inp 0.000000032576 OK ( 3.20 sec) multipole_dipole.dbg_st.inp 0.000000010655 OK ( 4.21 sec) multipole_quadrupole.dbg_st.inp 0.000000057912 OK ( 6.57 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 2.21 sec) water_charge_array.inp -0.396436748361E-03 OK ( 2.20 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 1.51 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 1.60 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 2.70 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 2.88 sec) argon_atprop.inp -0.211229963864E+00 OK ( 5.24 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 3.82 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 10.67 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-1-4 (117 of 271) done in 148.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-double-hybrid-2 (136 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931276 OK ( 11.35 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832587 OK ( 12.59 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710763003 OK ( 2.75 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850057257 OK ( 2.52 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290241293 OK ( 0.79 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605730683 OK ( 4.65 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854822990 OK ( 1.90 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835219 OK ( 10.75 sec) CH_GV09_1.0.inp -4.43307760725293 OK ( 18.31 sec) H2O_GV09_1.0.inp -13.36025091212551 OK ( 21.02 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-hole-funct (122 of 271) done in 94.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/SE/regtest (137 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985507744 OK ( 12.21 sec) H2O_DSD-BLYP.inp -76.311305833142072 OK ( 12.22 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-double-hybrid-2 (136 of 271) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-dm-ls-scf-1 (138 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 1.94 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 5.90 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 6.02 sec) o2-gapw-uks-1.inp 0.754417E+03 OK ( 14.96 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 2.01 sec) c2h2_list-1.inp 0.287924E+03 OK ( 8.72 sec) no_list-1.inp 0.105739E+04 OK ( 11.98 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 10.76 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 15.21 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 7.04 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 4.38 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 5.02 sec) o2-gapw-uks-restart-1.inp 0.754417E+03 OK ( 15.01 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-nmr-4 (127 of 271) done in 118.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-admm-dm (139 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.05 sec) O2.inp -23.350344185743410 OK ( 5.86 sec) H2O-3.inp -23.374149178307526 OK ( 18.64 sec) N3-rp_colvar.inp -270.215634431175545 OK ( 23.71 sec) Periclase.inp -44.998481897028796 OK ( 6.98 sec) Periclase_2.inp -42.823082209124095 OK ( 14.88 sec) H2O-MNDO-KDSOd.inp -351.37908064005399 OK ( 6.51 sec) LM-KSDO.inp -5270.28169316251842 OK ( 11.31 sec) LM-KSDO-D.inp -5270.37710158088612 OK ( 17.56 sec) SiO2.inp -2190.75485610860824 OK ( 20.23 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/SE/regtest-3-2 (124 of 271) done in 133.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-md-extrap (140 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587656 OK ( 2.94 sec) Ar-ref-2.inp -42.09263109461509 OK ( 3.80 sec) Ar-ref-3.inp -42.11488990470006 OK ( 13.95 sec) Ar-ref-4.inp -42.28547136845742 OK ( 18.62 sec) Ar-ref-5.inp -42.11488990470007 OK ( 6.79 sec) Ar-ref-6.inp -42.28547136845744 OK ( 8.72 sec) Ar-ref-7.inp -42.28547136845744 OK ( 8.20 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-sparsity (134 of 271) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-double-hybrid-3 (141 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 2.17 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 2.30 sec) JAC_distr.inp -0.123353543684E+03 OK ( 29.69 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.61 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.23 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 4.67 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.94 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 5.46 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 1.45 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.42 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.23 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 1.28 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 1.53 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 1.47 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 2.33 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 2.26 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 2.24 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 2.09 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 2.30 sec) cubane_15.inp 0.1143720633 OK ( 1.24 sec) cubane_0.inp 0.1143720633 OK ( 1.17 sec) cf_genpot_debug.inp - OK ( 0.53 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 3.74 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 2.20 sec) argon_ext.inp 0.184419373617E-01 OK ( 1.13 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.18 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.17 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.17 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 1.02 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.98 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.85 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.89 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.97 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-6 (130 of 271) done in 101.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-ps-implicit-2-3 (142 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 9.02 sec) MC_QS_restart.inp -51.34909000 OK ( 10.44 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 4.09 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 4.03 sec) GEMC_swap_box1.inp 0.55872200 OK ( 6.62 sec) canonical.inp 0.55333815 OK ( 0.29 sec) canonical_bias.inp 0.38566238 OK ( 1.01 sec) virial.inp -.723498E+03 OK ( 1.40 sec) hmc.inp -2.49775342 OK ( 29.84 sec) MC_QS_cluster.inp -123.50714373283112 OK ( 79.17 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/MC/regtest (123 of 271) done in 153.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-gpw-2-2 (143 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797682 OK ( 19.40 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672598 OK ( 21.80 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209148 OK ( 22.48 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230290 OK ( 3.90 sec) Ar_neumann.inp -21.07453252008573 OK ( 38.76 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-ps-implicit-1-2 (131 of 271) done in 111.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-epr-1 (144 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273364 OK ( 0.17 sec) c2h4.inp -311.78373390456750 OK ( 0.17 sec) ch2o.inp -475.58698781898659 OK ( 0.27 sec) ch4.inp -180.05471494670985 OK ( 0.17 sec) ch4-restart.inp -180.05471494670979 OK ( 0.08 sec) h2o.inp -348.56201315272006 OK ( 0.55 sec) h2o_lsd.inp -348.56201315083570 OK ( 0.86 sec) h2op.inp -325.35457974557687 OK ( 0.25 sec) hcn.inp -346.49686119222849 OK ( 0.16 sec) hf.inp -499.98506659307873 OK ( 0.61 sec) nh4.inp -256.98965446201584 OK ( 0.33 sec) st.inp -2068.33296097919492 OK ( 1.58 sec) ch4-ot.inp -180.05385433113005 OK ( 0.76 sec) h2o_lsd-ot.inp -348.56201309940315 OK ( 13.44 sec) O-ROKS.inp -316.09951999999998 OK ( 0.09 sec) O2-ROKS.inp -641.56947944509807 OK ( 0.83 sec) NO2-ROKS.inp -746.41195758854087 OK ( 0.69 sec) hf_z.inp -499.28113628477752 OK ( 0.64 sec) h2o_meta.inp -0.127588615393E+02 OK ( 6.39 sec) H2O-PDDG.inp -327.87747718063753 OK ( 0.15 sec) b2h6_pm6.inp -191.26932146375472 OK ( 0.55 sec) ch2o_pm6.inp -440.23051289700732 OK ( 0.50 sec) hcn_pm6.inp -314.52868313880816 OK ( 0.48 sec) md.inp -233.396761017515473 OK ( 6.15 sec) O2-ROKS-PM6.inp -580.14588779285600 OK ( 0.98 sec) hcl.inp -279.22122951626670 OK ( 10.57 sec) hcl_ot.inp -279.22471953336878 OK ( 29.36 sec) hcl_z.inp -279.21403016786417 OK ( 10.16 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/SE/regtest-2-1 (132 of 271) done in 106.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-4 (145 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246287970 OK ( 15.06 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080371468 OK ( 18.40 sec) CH3-BP-CAUCHY.inp -7.36936246287970 OK ( 15.59 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080371468 OK ( 18.73 sec) CH4-BP-MO_DIAG.inp -8.07859057522728 OK ( 9.35 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522728 OK ( 9.49 sec) CH4-BP-NONE.inp -8.07630758920405 OK ( 9.52 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-admm-2 (135 of 271) done in 102.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-3 (146 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/SE/regtest H2O-MNDO.inp -351.41062851273364 OK ( 0.14 sec) c2h4.inp -311.78373390456750 OK ( 0.16 sec) ch2o.inp -475.58698781898693 OK ( 0.23 sec) ch4.inp -180.05471494670985 OK ( 0.13 sec) ch4-restart.inp -180.05471494670979 OK ( 0.06 sec) h2o.inp -348.56201315272023 OK ( 0.52 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.83 sec) h2op.inp -325.35457974557687 OK ( 0.26 sec) hcn.inp -346.49686119222849 OK ( 0.16 sec) hf.inp -499.98506659307861 OK ( 0.54 sec) nh4.inp -256.98965446201538 OK ( 0.31 sec) st.inp -2068.33296098482924 OK ( 1.64 sec) ch4-ot.inp -180.05385433113005 OK ( 0.69 sec) h2o_lsd-ot.inp -348.56201309940326 OK ( 13.32 sec) O-ROKS.inp -316.09951999999998 OK ( 0.07 sec) O2-ROKS.inp -641.56947944509864 OK ( 0.89 sec) NO2-ROKS.inp -746.41195754911928 OK ( 0.78 sec) c2h4_rm1.inp -306.76506723639005 OK ( 0.15 sec) h2op_2.inp -329.25843414661284 OK ( 2.07 sec) h2po4.inp -2630.34613336931397 OK ( 7.94 sec) geom.inp -5484.98115383715412 OK ( 12.58 sec) b2h6_pm6.inp -191.26932146375313 OK ( 0.53 sec) ch2o_pm6.inp -440.23051289700885 OK ( 0.51 sec) hcn_pm6.inp -314.52868313880822 OK ( 0.46 sec) H2O-MNDOD.inp -351.41062850631891 OK ( 0.76 sec) hcl.inp -277.98253318495534 OK ( 0.25 sec) brcl.inp -421.70439235613475 OK ( 0.46 sec) sih_x.inp -96.26092844300446 OK ( 0.29 sec) sih_y.inp -96.26092844300439 OK ( 0.30 sec) tio.inp -349.24954119989434 OK ( 0.26 sec) tio_noheader.inp -349.24954119989434 OK ( 0.40 sec) H2O-MNDO-si.inp -351.41062850810101 OK ( 0.15 sec) H2O-MNDO-si-nc.inp -351.41062851273364 OK ( 0.15 sec) h2o_gks.inp -312.50238362395925 OK ( 0.16 sec) h2o_gks_p.inp -312.50255232278272 OK ( 3.43 sec) h2o_gks_e.inp -312.28506268669054 OK ( 3.17 sec) ice-ewald-mol.inp -2502.02061965270195 OK ( 1.65 sec) ice-ewald-nomol.inp -2502.02061965270150 OK ( 1.60 sec) ice-ewald-r_cut.inp -2502.01852258319104 OK ( 1.52 sec) dimer_atprop.inp -697.08211512091827 OK ( 2.87 sec) h2o_vib.inp 1922.908914 OK ( 5.91 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/SE/regtest (137 of 271) done in 97.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-hybrid-3 (147 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523319557 OK ( 12.65 sec) CH3_B2PLYP_allelec.inp -39.834792818663722 OK ( 34.85 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-double-hybrid-3 (141 of 271) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-excl-R (148 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833861336 OK ( 38.06 sec) cu2cl6_m3_std.inp -169.43148332723064 OK ( 37.11 sec) cu2cl6_m1_clp6cud9.inp -183.98920658851580 OK ( 38.11 sec) cu2cl6_m3_clp6cud9.inp -183.76051965973173 OK ( 39.12 sec) o2.inp -31.67129696552274 OK ( 31.74 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-bs (125 of 271) done in 189.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QMMM/QS/regtest-3 (149 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216400349 OK ( 18.52 sec) si8_broy_kry.inp -31.06534449861446 OK ( 28.18 sec) si8_broy_kry_r.inp -31.06537126808321 OK ( 60.54 sec) H2O-meta-mindisp.inp -0.171442928645E+02 OK ( 13.19 sec) H2O-meta-mindisp2.inp -0.171500041401E+02 OK ( 13.56 sec) si8_broy_lsd.inp -31.14863007679910 OK ( 31.72 sec) md-01.inp -0.116386167897E+01 OK ( 19.24 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-gpw-7 (128 of 271) done in 191.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-excl-G (150 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.20 sec) H2OandI-dangchang.inp -0.264972264736E+01 OK ( 37.91 sec) deca_cg.inp -0.710872118265618 OK ( 0.88 sec) deca_sc.inp -0.252779471272457 OK ( 1.30 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.12 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.18 sec) nacl_cg.inp -160.303854183954797 OK ( 4.24 sec) nacl_sc.inp -160.303854183864075 OK ( 7.48 sec) quartz_cg.inp 0.110910625643E+02 OK ( 56.17 sec) quartz_sc.inp 0.110910625668E+02 OK ( 51.29 sec) flibe.inp -0.117512040363E+01 OK ( 0.26 sec) fli_small1.inp 1.310083443876858 OK ( 0.06 sec) fli_small2.inp -0.280532103030175 OK ( 0.08 sec) fli_small3.inp -0.204261021617205 OK ( 0.09 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-pol (129 of 271) done in 170.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/ATOM/regtest-2 (151 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641249296 OK ( 41.41 sec) Si_bulk8-2.inp -31.297821641249296 OK ( 39.41 sec) Si_bulk8-3.inp -31.297821641251289 OK ( 39.42 sec) Si_bulk8-4.inp -31.297821641251602 OK ( 39.89 sec) Si_bulk8-5.inp -31.297821643497901 OK ( 39.31 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-dft-filtermat (126 of 271) done in 203.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-lrigpw (152 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245523573 OK ( 17.98 sec) CH3-BP-NONE_DM.inp -7.36784986947963 OK ( 15.24 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787149084 OK ( 18.22 sec) CH4-BP-NONE_DM.inp -8.07630758920425 OK ( 9.03 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364831 OK ( 10.73 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448826015 OK ( 7.85 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554868 OK ( 10.76 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-admm-dm (139 of 271) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-lrigpw-2 (153 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-md-extrap extrap-1.inp -34.29743922021459 OK ( 3.76 sec) extrap-2.inp -34.29743946995603 OK ( 4.38 sec) extrap-3.inp -34.29743946992100 OK ( 4.05 sec) extrap-4.inp -23.96815293123432 OK ( 4.17 sec) extrap-5.inp -34.29743946992100 OK ( 4.02 sec) extrap-6.inp -34.29743970376116 OK ( 3.92 sec) extrap-7.inp -24.76638357917957 OK ( 4.79 sec) extrap-8.inp -34.29743792262857 OK ( 3.34 sec) extrap-9.inp -34.29743942804841 OK ( 4.63 sec) extrap-10.inp -34.29743946992100 OK ( 4.03 sec) extrap-1-far.inp -34.03789069166156 OK ( 3.54 sec) extrap-2-far.inp -34.03789067208667 OK ( 3.49 sec) extrap-3-far.inp -34.03789067213835 OK ( 3.45 sec) extrap-4-far.inp -34.03789067214970 OK ( 3.47 sec) extrap-5-far.inp -34.03789067213835 OK ( 3.35 sec) extrap-6-far.inp -34.03789055570343 OK ( 3.75 sec) extrap-7-far.inp -34.03789064672592 OK ( 4.18 sec) extrap-8-far.inp -34.03789067213749 OK ( 3.39 sec) extrap-9-far.inp -34.03789088339535 OK ( 4.92 sec) extrap-10-far.inp -34.03789067213835 OK ( 3.59 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-md-extrap (140 of 271) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-admm-3 (154 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.63 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 1.51 sec) nh3-meta-ref.inp - OK ( 0.56 sec) nh3-meta-ref2.inp - OK ( 0.24 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 1.50 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 1.45 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 1.44 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 1.47 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 1.34 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 1.58 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 1.49 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.15 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.50 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.50 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.50 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.49 sec) H2O-restraint_3x3.inp 0.769155421056E-03 OK ( 0.11 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.48 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.44 sec) loop.inp -0.110975214201E+01 OK ( 0.79 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.45 sec) cyhex.inp 0.334467445119E-01 OK ( 0.45 sec) cycbut.inp 0.146699955633E+00 OK ( 0.36 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.16 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.15 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.17 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.18 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.17 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.21 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.28 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.25 sec) acn_respa.inp -0.161228239673E+00 OK ( 1.78 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.42 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.97 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.53 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.38 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.44 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 1.39 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 1.32 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.31 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.27 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 1.48 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 1.49 sec) nh3-meta-walks_1r.inp 0.955868401522E-02 OK ( 1.49 sec) nh3-meta-walks_2r.inp 0.146633526519E-01 OK ( 1.33 sec) H2O-meta-combine.inp 0.104312613924E-02 OK ( 0.34 sec) lewis.inp -25.423499443424980 OK ( 0.66 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-4 (145 of 271) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-cdft-3 (155 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055039301 OK ( 4.74 sec) H2-big-2.inp -27.808422055526421 OK ( 4.46 sec) H2-big-3.inp -27.808586398678528 OK ( 4.90 sec) H2-big-4.inp -27.808505168773550 OK ( 4.25 sec) H2-big-5.inp -18.233645147453323 OK ( 1.98 sec) H2-big-6.inp -18.233645147453323 OK ( 1.60 sec) H2-big-7.inp -27.808422055039301 OK ( 8.37 sec) H2-big-8.inp -27.808422055039301 OK ( 7.63 sec) H2-big-9.inp -27.808395635729632 OK ( 4.22 sec) H2-big-10.inp -27.861568430864910 OK ( 20.61 sec) H2-big-11.inp -27.861590342779653 OK ( 37.76 sec) H2-big-12.inp -27.808422055039301 OK ( 4.59 sec) H2O-32-se-ls-2.inp -91.844809918117363 OK ( 3.39 sec) H2-big-nimages.inp -27.808422055039301 OK ( 4.73 sec) H2O-32-dftb-ls-2.inp -32.574187281046818 OK ( 0.78 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537354 OK ( 2.69 sec) H2O-32-dftb-ls-3.inp -65.156508566365318 OK ( 0.83 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-dm-ls-scf-1 (138 of 271) done in 130.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-gw-cubic (156 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 5.59 sec) dftd3_t5.inp -0.00012095226817 OK ( 4.43 sec) dftd3_t6.inp -84.2986351038 OK ( 9.58 sec) dftd3_t7.inp -84.2986244998 OK ( 9.60 sec) dftd3_t8.inp -0.00115782786021 OK ( 14.75 sec) dftd3_t9.inp -0.00115772641844 OK ( 5.13 sec) dftd3_t10.inp -0.00117296325816 OK ( 5.01 sec) dftd3_t11.inp -84.2986400085 OK ( 9.69 sec) dftd3_t12.inp -0.00117296325816 OK ( 5.28 sec) dftd3_t13.inp -0.00045037056834 OK ( 1.30 sec) dftd3_t14.inp -0.00022349123009 OK ( 1.34 sec) dftd3_t15.inp -0.00022349123009 OK ( 1.30 sec) argon-vdW-DF1.inp -85.04054534692297 OK ( 3.87 sec) argon-vdW-DF2.inp -85.20254545255041 OK ( 3.86 sec) argon-vdW-DF-cx.inp -84.54205188165942 OK ( 3.73 sec) argon-vdW-DF1-C09.inp -84.50117957603449 OK ( 3.75 sec) argon-vdW-DF-optB88.inp -84.83650261177553 OK ( 8.25 sec) argon-vdW-DF-optPBE.inp -84.83934531956025 OK ( 8.17 sec) argon-vdW-DF2-b86r.inp -84.62927314676057 OK ( 3.82 sec) argon-vdW-DF-cx0p.inp -42.30331559084034 OK ( 48.70 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-dft-vdw-corr-2 (133 of 271) done in 172.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-double-hybrid-1 (157 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.23 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-excl-R (148 of 271) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-mp2-4 (158 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.30 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.51 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.32 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.84 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.32 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.48 sec) al2o3.inp -0.281494799779E+03 OK ( 1.43 sec) al2o3-res.inp -0.281518554272E+03 OK ( 3.96 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.71 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.79 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.88 sec) nh3_dist_npt.inp -0.612567549413E+00 OK ( 1.01 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.37 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.48 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.52 sec) cu_eam_3.inp -0.089118611086518 OK ( 3.61 sec) NaCl.inp -0.754271873807E+02 OK ( 1.05 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.74 sec) water_2_TS.inp -0.0007023080 OK ( 7.99 sec) water_2_TS_CG.inp -0.0034700359 OK ( 18.44 sec) argon.inp -0.0001787063 OK ( 2.58 sec) 2d_pot.inp -0.3565466437 OK ( 0.17 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.78 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.87 sec) ace_ala_nme-amber.inp -0.1090707150 OK ( 0.13 sec) agpt.inp -0.292077327941E+01 OK ( 1.32 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.24 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.08 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.07 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.09 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-3 (146 of 271) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-sym-3 (159 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134920 OK ( 68.96 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400042429 OK ( 31.85 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-ps-implicit-2-3 (142 of 271) done in 103.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-gpw-6-4 (160 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.19 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-excl-G (150 of 271) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/LIBTEST (161 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674842987 OK ( 13.25 sec) H2O-meta.inp -17.16168353866065 OK ( 12.08 sec) H2O-meta_res0.inp -17.16173774136889 OK ( 5.37 sec) H2O-meta_res1.inp -17.16200759021136 OK ( 3.11 sec) H2O-meta_res2.inp -17.16019189141382 OK ( 7.93 sec) H2O-meta_res3.inp -17.16211383662699 OK ( 7.67 sec) H2O-tpss.inp -34.47564039700802 OK ( 6.78 sec) H2O-tpss_new.inp -34.47564039700802 OK ( 5.84 sec) farming.inp - OK ( 9.46 sec) H2O-meta_coord.inp -0.171568202245E+02 OK ( 13.55 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 7.16 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 7.85 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-gpw-2-2 (143 of 271) done in 109.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/LIBTEST/libvori (162 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223311 OK ( 11.78 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401862 OK ( 6.73 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312679 OK ( 7.10 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702224 OK ( 17.80 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245526673 OK ( 4.93 sec) Li-hybrid-MCY3.inp -7.46323602712937 OK ( 18.92 sec) Ne-hybrid-MCY3.inp -128.86159937471899 OK ( 7.22 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-hybrid-3 (147 of 271) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/LIBTEST/libbqb (163 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 1.23 sec) H2O-32-dftb-ls-8.inp -65.156509052448342 OK ( 1.22 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112380 OK ( 0.68 sec) H2_curvy-1.inp -27.808687287776742 OK ( 7.23 sec) H2_curvy-2.inp -27.808687287776749 OK ( 19.73 sec) H2_curvy-3.inp -27.808687287776742 OK ( 7.55 sec) H2O-chebyshev-01.inp -32.574187281046818 OK ( 3.02 sec) H2O-ewindow-01.inp -17.178459065026125 OK ( 16.13 sec) H2O-dft-ecube.inp -51.496123149380807 OK ( 12.16 sec) H2O-dipole.inp 0.48621123 OK ( 8.92 sec) H2O-restart-write.inp -51.496123149380807 OK ( 9.04 sec) H2O-restart-read.inp -51.496123418413561 OK ( 4.02 sec) H2O-restart-read-curvy.inp -51.496124073690225 OK ( 5.59 sec) H2O-curvy-prop.inp -17.163926787928460 OK ( 10.21 sec) H2O-dftb-tc2-1.inp -65.156509348969877 OK ( 0.95 sec) H2O-dftb-tc2-2.inp -65.156509348964875 OK ( 0.97 sec) ch4_DIIS-TRS4.inp -7.995026750654187 OK ( 2.76 sec) cho_DIIS-TRS4.inp -22.137028020221514 OK ( 4.03 sec) C_TRS4.inp -5.308510903423351 OK ( 169.98 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-dm-ls-scf-3 (121 of 271) done in 299.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-5-vib (164 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155346226279782 OK ( 18.45 sec) H2O_B2PLYP.inp -76.294872753304531 OK ( 11.49 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-double-hybrid-1 (157 of 271) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-hfx-stress (165 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 21.32 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 31.16 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 26.15 sec) NO2-EPR-keys-1.inp -0.136901E-02 OK ( 20.83 sec) H2Om.inp -75.90112324269104 OK ( 16.69 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-epr-1 (144 of 271) done in 121.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-admm-1 (166 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/LIBTEST/libvori test_01.inp - OK ( 27.38 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/LIBTEST/libvori (162 of 271) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-sym-4 (167 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-cdft-3 HeH-noconstraint.inp -3.01067446615106 OK ( 4.40 sec) HeH-cdft-state-1.inp 0.048406444550 OK ( 5.56 sec) HeH-cdft-state-2.inp 1.819391902440 OK ( 6.32 sec) HeH-mixed-cdft-1.inp 509.054275709540 OK ( 1.14 sec) HeH-mixed-cdft-2.inp 509.054275709540 OK ( 1.19 sec) HeH-mixed-cdft-3.inp 544.950180202139 OK ( 1.17 sec) HeH-mixed-cdft-11.inp 616.641603575064 OK ( 1.20 sec) HeH-mixed-cdft-4.inp -2.432588089627032 OK ( 1.52 sec) HeH-mixed-cdft-5.inp -2.432588089627032 OK ( 1.55 sec) HeH-mixed-cdft-6.inp -2.438344396867959 OK ( 5.27 sec) HeH-mixed-cdft-7.inp -2.438344396867959 OK ( 5.42 sec) HeH-mixed-cdft-12.inp -2.84548287253492 OK ( 1.16 sec) HeH-mixed-cdft-8.inp 509.054275709541 OK ( 1.70 sec) HeH-mixed-cdft-9.inp -2.432588089627035 OK ( 2.13 sec) HeH-mixed-cdft-10.inp -2.438344396868298 OK ( 7.92 sec) HeH-mixed-cdft-13.inp -2.84548287253492 OK ( 1.52 sec) HeH-mixed-cdft-14.inp -2.432588089627034 OK ( 2.45 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-cdft-3 (155 of 271) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-sym-2 (168 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557462294 OK ( 20.84 sec) H2O_ADMM_MP2.inp -17.098151921312628 OK ( 25.97 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-mp2-4 (158 of 271) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-gapw-3 (169 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.10 sec) c_27_CdSb.inp - OK ( 0.13 sec) c_27_Cementite.inp - OK ( 0.16 sec) c_27_CNCl.inp - OK ( 0.09 sec) c_27_Co2Si.inp - OK ( 0.17 sec) c_27_CrB.inp - OK ( 0.12 sec) c_27_Cu3Sb.inp - OK ( 0.10 sec) c_27_CuSbS2.inp - OK ( 0.15 sec) c_27_CuTe.inp - OK ( 0.11 sec) c_27_Fe2C.inp - OK ( 0.10 sec) c_27_FeB.inp - OK ( 0.14 sec) c_27_FeS2.inp - OK ( 0.11 sec) c_27_Ga3Pt5.inp - OK ( 0.12 sec) c_27_GeS.inp - OK ( 0.10 sec) c_27_gPu.inp - OK ( 0.08 sec) c_27_HgCl2.inp - OK ( 0.13 sec) c_27_I2.inp - OK ( 0.06 sec) c_27_KCNS.inp - OK ( 0.15 sec) c_27_MgB2C2.inp - OK ( 0.33 sec) c_27_MgB4.inp - OK ( 0.19 sec) c_27_MnP.inp - OK ( 0.11 sec) c_27_MoPt2.inp - OK ( 0.10 sec) c_27_PbCl2.inp - OK ( 0.12 sec) c_27_PtSn4.inp - OK ( 0.09 sec) c_27_ReSi2.inp - OK ( 0.11 sec) c_27_Sb2O3.inp - OK ( 0.17 sec) c_27_Sb2S3.inp - OK ( 0.17 sec) c_27_sGa.inp - OK ( 0.08 sec) c_27_SnS.inp - OK ( 0.07 sec) c_27_SSi2.inp - OK ( 0.11 sec) c_27_TiO2.inp - OK ( 0.20 sec) c_27_TiS2.inp - OK ( 0.08 sec) c_27_TlF.inp - OK ( 0.05 sec) c_28_aHg.inp - OK ( 0.06 sec) c_28_arsenic.inp - OK ( 0.08 sec) c_28_bPo.inp - OK ( 0.05 sec) c_28_CO.inp - OK ( 0.06 sec) c_28_corundum.inp - OK ( 0.10 sec) c_28_CoU.inp - OK ( 0.10 sec) c_28_CuPt.inp - OK ( 0.11 sec) c_28_Ga4Ni.inp - OK ( 0.17 sec) c_28_NH3.inp - OK ( 0.15 sec) c_28_NiSSb.inp - OK ( 0.10 sec) c_29_Al12W.inp - OK ( 0.14 sec) c_29_aN2.inp - OK ( 0.07 sec) c_29_BC8.inp - OK ( 0.07 sec) c_29_bixbyite.inp - OK ( 0.36 sec) c_29_SC16.inp - OK ( 0.13 sec) c_29_skutterudite.inp - OK ( 0.15 sec) c_2_aPu.inp - OK ( 0.16 sec) c_2_Cf.inp - OK ( 0.06 sec) c_2_P2I4.inp - OK ( 0.09 sec) c_31_aMn.inp - OK ( 0.29 sec) c_31_AsCu3S4.inp - OK ( 0.09 sec) c_31_C3Pu2.inp - OK ( 0.17 sec) c_31_cl16.inp - OK ( 0.10 sec) c_31_Cu5Zn8.inp - OK ( 0.19 sec) c_31_Fe4C.inp - OK ( 0.10 sec) c_31_MgAgAs.inp - OK ( 0.13 sec) c_31_MgSnCu4.inp - OK ( 0.16 sec) c_31_SiF4.inp - OK ( 0.09 sec) c_31_sulvanite.inp - OK ( 0.12 sec) c_31_zincblende.inp - OK ( 0.09 sec) c_32_Ag2O.inp - OK ( 0.11 sec) c_32_aPo.inp - OK ( 0.06 sec) c_32_aReO3.inp - OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-sym-3 (159 of 271) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-sym-5 (170 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166137156 OK ( 3.14 sec) C4H10-qmmm-gauss-1.inp -27.99615935897852 OK ( 1.91 sec) C4H10-qmmm-gauss-2.inp -14.5644203760 OK ( 2.13 sec) C4H10-qmmm-gauss-3.inp -16.28646466174748 OK ( 4.05 sec) C4H10-qmmm-gauss-4.inp -14.20640099563049 OK ( 3.98 sec) C4H10-qmmm-gauss-5.inp -14.20640099563038 OK ( 4.13 sec) C4H10-qmmm-gauss-6.inp -14.20640099562944 OK ( 4.13 sec) C4H10-qmmm-gauss-7.inp -14.93841856837101 OK ( 4.03 sec) C4H10-qmmm-gauss-9.inp -14.5593809076 OK ( 2.07 sec) C4H10-qmmm-gauss-10.inp -58.7819435511 OK ( 2.34 sec) C4H10-qmmm-gauss-11.inp -69.4186451942 OK ( 5.66 sec) C11H24-qmmm-gauss-0.inp -27.4305594836 OK ( 5.77 sec) sio2-qmmm-gauss-1.inp -487.25602648636419 OK ( 5.30 sec) sio2-qmmm-gauss-2.inp -487.31898448595393 OK ( 5.46 sec) sio2-qmmm-gauss-3.inp -488.02714102071303 OK ( 3.01 sec) constr.inp -28.2314151411 OK ( 11.67 sec) C4H10-qmmm-gauss-12.inp -14.20640099562924 OK ( 3.94 sec) constr_hb_mm.inp -30.72831524249863 OK ( 8.33 sec) constr_hb_qm.inp -30.55019251858446 OK ( 8.26 sec) water_3_dist.inp -0.171314409828E+02 OK ( 2.58 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QMMM/QS/regtest-3 (149 of 271) done in 106.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-ri-laplace-mp2 (171 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 1.29 sec) He_1.inp -1.399307796698 OK ( 0.06 sec) He_2.inp -1.336212351224 OK ( 0.06 sec) He_3.inp -1.416270865184 OK ( 0.05 sec) He_5.inp -1.408879880907 OK ( 0.07 sec) F_1.inp -24.171954774816 OK ( 0.17 sec) F_2.inp -24.171954774816 OK ( 0.17 sec) F_3.inp -24.171954774816 OK ( 0.17 sec) F_4.inp -23.517790822115 OK ( 0.13 sec) F_5.inp -23.437623684262 OK ( 0.13 sec) U.inp -25598.253318868872 OK ( 23.70 sec) Ru.inp -15.9518066199 OK ( 10.95 sec) Ru_basis.inp -15.951806619855 OK ( 0.21 sec) Ru_conf.inp -15.9897774741 OK ( 20.30 sec) atom_1.inp -0.462506882641 OK ( 0.27 sec) atom_2.inp -0.356859139125 OK ( 0.26 sec) atom_3.inp -0.462506882641 OK ( 0.21 sec) atom_4.inp -0.146531730136 OK ( 0.30 sec) atom_5.inp -0.462506882641 OK ( 0.27 sec) atom_c1.inp -0.460470116001 OK ( 0.06 sec) atom_c2.inp -0.348633649362 OK ( 0.06 sec) atom_c3.inp -0.460470116001 OK ( 0.07 sec) atom_c4.inp -0.038182392054 OK ( 0.06 sec) atom_c5.inp -0.460470116001 OK ( 0.06 sec) slater_0.inp -2.847630187388 OK ( 0.03 sec) slater_1.inp -526.292493965898 OK ( 0.05 sec) slater_2.inp -24.243036046117 OK ( 1.29 sec) slater_3.inp -2.838751324071 OK ( 0.03 sec) slater_4.inp 8.063992740899 OK ( 0.08 sec) slater_5.inp 109583.1142107928 OK ( 0.10 sec) slater_6.inp 3762956.0621810784 OK ( 0.73 sec) slater_7.inp -2.8616551247 OK ( 2.43 sec) slater_8.inp -0.1875976021 OK ( 0.09 sec) slater_9.inp -525.7615443522 OK ( 0.67 sec) slater_10.inp -2.841058209720 OK ( 0.04 sec) Hg.inp -19601.624766751116 OK ( 14.46 sec) C.inp -37.799871796427 OK ( 1.57 sec) C_ADMM.inp -37.758721798836 OK ( 0.41 sec) C_tpss.inp -37.801438870459 OK ( 1.70 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/ATOM/regtest-2 (151 of 271) done in 108.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-pexsi (172 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/LIBTEST/libbqb test_01.inp - OK ( 51.77 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/LIBTEST/libbqb (163 of 271) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-sym-1 (173 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198522 OK ( 11.15 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522728 OK ( 8.99 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105880 OK ( 10.88 sec) CH4-BP-CAUCHY.inp -8.07859057522727 OK ( 9.29 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105880 OK ( 10.82 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554868 OK ( 10.70 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003719355 OK ( 10.89 sec) admm_dbcsr_thread_dist.inp -217.92580754868331 OK ( 24.60 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-admm-3 (154 of 271) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-rpa-cubic-scaling (174 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.25 sec) wat_freq_norot.inp 1736.710173 OK ( 0.25 sec) wat_freq_freeze.inp -37.593284 OK ( 0.19 sec) wat_mode_sel.inp - OK ( 0.21 sec) wat_mode_sel_range.inp - OK ( 0.21 sec) wat_md_vib_init.inp 165.643778 OK ( 0.12 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.81 sec) N3dye_geoopt.inp 0.5616272352 OK ( 31.71 sec) N3dye_vib_bfgs.inp 1503.827691 OK ( 6.68 sec) N3dye_vib_bfgs2.inp 1721.151829 OK ( 2.65 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 2.97 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 2.52 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.62 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 2.38 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.56 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-5-vib (164 of 271) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-cdft-4-3 (175 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.43 sec) c_32_B6Cu.inp - OK ( 0.11 sec) c_32_BaHg11.inp - OK ( 0.18 sec) c_32_bcc.inp - OK ( 0.09 sec) c_32_bcristobalite.inp - OK ( 0.25 sec) c_32_Ca33Ge.inp - OK ( 0.22 sec) c_32_Ca7Ge.inp - OK ( 0.34 sec) c_32_causterite.inp - OK ( 0.32 sec) c_32_cferrite.inp - OK ( 0.78 sec) c_32_Cr23C6.inp - OK ( 0.55 sec) c_32_Cr3Si.inp - OK ( 0.11 sec) c_32_CsCl.inp - OK ( 0.07 sec) c_32_Cu2Mg.inp - OK ( 0.21 sec) c_32_Cu3Au.inp - OK ( 0.12 sec) c_32_diamond.inp - OK ( 0.18 sec) c_32_F3W3C.inp - OK ( 0.46 sec) c_32_fcc.inp - OK ( 0.16 sec) c_32_ferrite.inp - OK ( 0.22 sec) c_32_fluorite.inp - OK ( 0.27 sec) c_32_Ga4Ni3.inp - OK ( 0.46 sec) c_32_hausterite.inp - OK ( 0.26 sec) c_32_Heusler.inp - OK ( 0.37 sec) c_32_hferrite16.inp - OK ( 0.17 sec) c_32_hferrite54.inp - OK ( 0.37 sec) c_32_La2O3.inp - OK ( 0.14 sec) c_32_NaCl.inp - OK ( 0.25 sec) c_32_NbO.inp - OK ( 0.12 sec) c_32_NiTi2.inp - OK ( 0.35 sec) c_32_Pt3O4.inp - OK ( 0.14 sec) c_32_Sb2Tl7.inp - OK ( 0.20 sec) c_32_Si34.inp - OK ( 0.43 sec) c_32_Si46.inp - OK ( 0.41 sec) c_32_spinel.inp - OK ( 0.33 sec) c_32_UB12.inp - OK ( 0.27 sec) c_3_Te.inp - OK ( 0.06 sec) c_4_PbZrO3.inp - OK ( 0.09 sec) c_5_AgAuTe4.inp - OK ( 0.09 sec) c_5_AlCl3.inp - OK ( 0.08 sec) c_5_AsCu3S4.inp - OK ( 0.14 sec) c_5_aSe.inp - OK ( 0.23 sec) c_5_AsGa.inp - OK ( 0.08 sec) c_5_AsK3S4.inp - OK ( 0.22 sec) c_5_Au5Mn2.inp - OK ( 0.10 sec) c_5_AuTe2.inp - OK ( 0.12 sec) c_5_B2Pd5.inp - OK ( 0.13 sec) c_5_bSe.inp - OK ( 0.11 sec) c_5_CdTe.inp - OK ( 0.05 sec) c_5_CeNiC2.inp - OK ( 0.08 sec) c_5_CuO.inp - OK ( 0.09 sec) c_5_FeCaSi2O6.inp - OK ( 0.20 sec) c_5_GeS2.inp - OK ( 0.11 sec) c_5_HgBr2.inp - OK ( 0.09 sec) c_5_KClO3.inp - OK ( 0.11 sec) c_5_NiTi.inp - OK ( 0.09 sec) c_5_O2.inp - OK ( 0.06 sec) c_5_P84.inp - OK ( 1.00 sec) c_5_PdSn2.inp - OK ( 0.07 sec) c_5_Pu.inp - OK ( 0.10 sec) c_5_ZrO2.inp - OK ( 0.14 sec) c_7_AgZn.inp - OK ( 0.08 sec) c_7_BiI3.inp - OK ( 0.07 sec) c_7_cubane.inp - OK ( 0.14 sec) c_7_FeTiO3.inp - OK ( 0.13 sec) c_7_PdAl.inp - OK ( 0.24 sec) c_8_AlF3.inp - OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-sym-4 (167 of 271) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-1-2 (176 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.11 sec) c_17_rutile.inp - OK ( 0.12 sec) c_17_sCrFe.inp - OK ( 0.31 sec) c_17_SeTl.inp - OK ( 0.08 sec) c_17_Si2U3.inp - OK ( 0.11 sec) c_17_SiU3.inp - OK ( 0.09 sec) c_17_TCC.inp - OK ( 0.11 sec) c_17_ThH2.inp - OK ( 0.07 sec) c_17_V4Zn5.inp - OK ( 0.14 sec) c_17_zircon.inp - OK ( 0.18 sec) c_1_AsKSe2.inp - OK ( 0.10 sec) c_1_FeS2.inp - OK ( 0.13 sec) c_21_bainite.inp - OK ( 0.13 sec) c_21_bquartz.inp - OK ( 0.12 sec) c_21_CrSi2.inp - OK ( 0.08 sec) c_21_Mg2Ni.inp - OK ( 0.10 sec) c_22_Al5C3N.inp - OK ( 0.17 sec) c_22_bgraphite.inp - OK ( 0.07 sec) c_22_BN.inp - OK ( 0.10 sec) c_22_moissanite4.inp - OK ( 0.09 sec) c_22_moissanite6.inp - OK ( 0.10 sec) c_22_wurzite.inp - OK ( 0.07 sec) c_23_calcite.inp - OK ( 0.12 sec) c_23_Fe2P.inp - OK ( 0.10 sec) c_23_KAgCN2.inp - OK ( 0.21 sec) c_24_aLa.inp - OK ( 0.08 sec) c_24_AlB4Mg.inp - OK ( 0.15 sec) c_24_AlCCr2.inp - OK ( 0.12 sec) c_24_AlN3Ti4.inp - OK ( 0.21 sec) c_24_AsTi.inp - OK ( 0.10 sec) c_24_BNk.inp - OK ( 0.09 sec) c_24_CaCu5.inp - OK ( 0.09 sec) c_24_CaIn2.inp - OK ( 0.08 sec) c_24_CMo.inp - OK ( 0.16 sec) c_24_CoSn.inp - OK ( 0.10 sec) c_24_Ctb.inp - OK ( 0.12 sec) c_24_Cu2Te.inp - OK ( 0.10 sec) c_24_CuS.inp - OK ( 0.15 sec) c_24_graphite.inp - OK ( 0.08 sec) c_24_hcpA3.inp - OK ( 0.07 sec) c_24_idealo.inp - OK ( 0.11 sec) c_24_InNi2.inp - OK ( 0.11 sec) c_24_lavesC14.inp - OK ( 0.10 sec) c_24_lavesC36.inp - OK ( 0.16 sec) c_24_Li3N.inp - OK ( 0.10 sec) c_24_LiBC.inp - OK ( 0.12 sec) c_24_londsalite.inp - OK ( 0.10 sec) c_24_MoS2.inp - OK ( 0.08 sec) c_24_Na3As.inp - OK ( 0.10 sec) c_24_Ni3Sn.inp - OK ( 0.12 sec) c_24_NiAs.inp - OK ( 0.09 sec) c_24_sHex.inp - OK ( 0.06 sec) c_24_tridymite.inp - OK ( 0.13 sec) c_24_W2B5.inp - OK ( 0.20 sec) c_25_AgAuSe.inp - OK ( 0.07 sec) c_25_AlPS4.inp - OK ( 0.10 sec) c_25_BaS3.inp - OK ( 0.12 sec) c_27_aIrV.inp - OK ( 0.08 sec) c_27_aNp.inp - OK ( 0.08 sec) c_27_aS.inp - OK ( 0.20 sec) c_27_aU.inp - OK ( 0.05 sec) c_27_bP.inp - OK ( 0.05 sec) c_27_C3Cr7.inp - OK ( 0.36 sec) c_27_CaCl2.inp - OK ( 0.09 sec) c_27_CaTiO3.inp - OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-sym-2 (168 of 271) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-1-3 (177 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.08 sec) c_8_Fe2P.inp - OK ( 0.12 sec) c_8_gSe.inp - OK ( 0.07 sec) c_8_Ni3S2.inp - OK ( 0.08 sec) c_9_LiNbO3.inp - OK ( 0.15 sec) c_9_moissanite.inp - OK ( 0.14 sec) c_9_NiS.inp - OK ( 0.13 sec) c_s24_CrCl3.inp - OK ( 0.19 sec) G_C1.inp - OK ( 0.07 sec) G_C2h.inp - OK ( 0.07 sec) G_C2.inp - OK ( 0.07 sec) G_C2v.inp - OK ( 0.04 sec) G_C3h.inp - OK ( 0.05 sec) G_C3.inp - OK ( 0.04 sec) G_C3v.inp - OK ( 0.05 sec) G_C4h.inp - OK ( 0.03 sec) G_C4.inp - OK ( 0.05 sec) G_C4v.inp - OK ( 0.07 sec) G_C5h.inp - OK ( 0.06 sec) G_C5.inp - OK ( 0.04 sec) G_C5v.inp - OK ( 0.05 sec) G_C6h.inp - OK ( 0.05 sec) G_C6.inp - OK ( 0.06 sec) G_C6v.inp - OK ( 0.07 sec) G_C7h.inp - OK ( 0.06 sec) G_C7.inp - OK ( 0.06 sec) G_C7v.inp - OK ( 0.06 sec) G_C8h.inp - OK ( 0.05 sec) G_C8.inp - OK ( 0.05 sec) G_C8v.inp - OK ( 0.03 sec) G_Ci.inp - OK ( 0.04 sec) G_Cinfv.inp - OK ( 0.03 sec) G_Cs.inp - OK ( 0.07 sec) G_D2d.inp - OK ( 0.05 sec) G_D2h.inp - OK ( 0.07 sec) G_D2.inp - OK ( 0.05 sec) G_D3d.inp - OK ( 0.04 sec) G_D3h.inp - OK ( 0.06 sec) G_D3.inp - OK ( 0.03 sec) G_D4d.inp - OK ( 0.06 sec) G_D4h.inp - OK ( 0.04 sec) G_D4.inp - OK ( 0.05 sec) G_D5d.inp - OK ( 0.03 sec) G_D5h.inp - OK ( 0.05 sec) G_D5.inp - OK ( 0.04 sec) G_D6d.inp - OK ( 0.05 sec) G_D6h.inp - OK ( 0.05 sec) G_D6.inp - OK ( 0.05 sec) G_D7d.inp - OK ( 0.06 sec) G_D7h.inp - OK ( 0.07 sec) G_D7.inp - OK ( 0.04 sec) G_D8d.inp - OK ( 0.03 sec) G_D8h.inp - OK ( 0.04 sec) G_D8.inp - OK ( 0.05 sec) G_Dinfh.inp - OK ( 0.03 sec) G_Ih.inp - OK ( 0.06 sec) G_I.inp - OK ( 0.14 sec) G_Kh.inp - OK ( 0.05 sec) G_Oh.inp - OK ( 0.07 sec) G_O.inp - OK ( 0.09 sec) G_S4.inp - OK ( 0.03 sec) G_S6.inp - OK ( 0.07 sec) G_S8.inp - OK ( 0.09 sec) G_Td.inp - OK ( 0.06 sec) G_Th.inp - OK ( 0.08 sec) G_T.inp - OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-sym-5 (170 of 271) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-rtp-2 (178 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731286122 OK ( 18.99 sec) H2_tz2p_lri_diag.inp -1.05776908392504 OK ( 5.93 sec) H2_tz2p_lri_ot.inp -1.10263848159147 OK ( 5.85 sec) O2_opt_lribas.inp 0.0001055025 OK ( 9.78 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 11.01 sec) O2_debug_ints.inp - OK ( 23.12 sec) H2O_lri_stress.inp -17.14960221355710 OK ( 5.64 sec) H2O_lri_inv_autoselect.inp -17.14529622380732 OK ( 2.54 sec) H2O_lri_shg.inp -10.25090613732723 OK ( 5.75 sec) H2O_lri_molopt.inp -17.16068943093164 OK ( 19.53 sec) H2O_lri_ppl.inp 0.00096169 OK ( 18.48 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-lrigpw (152 of 271) done in 135.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-gpw-6-3 (179 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664193 OK ( 5.71 sec) c8_broy.inp -43.77621008751247 OK ( 8.06 sec) c8_broy_gop.inp -44.22132785400930 OK ( 15.33 sec) c8_broy_gapw.inp -41.31719460954758 OK ( 10.37 sec) c8_broy_gapw_gop.inp -41.82739236900859 OK ( 21.52 sec) Ne_nlcc_md.inp -70.15254024270585 OK ( 12.88 sec) c8_broy_elpa.inp -43.77621008751247 OK ( 7.48 sec) Ne_GAPW_nlcc_md.inp -70.17028025545684 OK ( 11.93 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-gpw-6-4 (160 of 271) done in 100.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-15 (180 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920483167 OK ( 14.45 sec) RI_laplace_MP2_CH3.inp -7.261764758835330 OK ( 17.72 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732493823 OK ( 18.38 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-ri-laplace-mp2 (171 of 271) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-hybrid-2 (181 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38599522490615 OK ( 18.00 sec) 2H2O_dpa_2.inp -34.38594667540322 OK ( 17.79 sec) 2H2O_dpa_3.inp -34.38555805568654 OK ( 20.03 sec) 2H2O_dpa_4.inp -34.32111681770056 OK ( 17.16 sec) 2H2O_dpa_5.inp -34.38555806145048 OK ( 28.82 sec) 2H2O_dpa_6.inp -34.32111668176121 OK ( 27.91 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-lrigpw-2 (153 of 271) done in 134.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-dm-ls-scf-2 (182 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/LIBTEST test_01.inp - OK ( 12.60 sec) test_02.inp - OK ( 3.41 sec) test_pw.inp - OK ( 0.42 sec) test_pw_02.inp - OK ( 0.11 sec) test_pw_03.inp - OK ( 0.02 sec) test_pw_04.inp - OK ( 1.89 sec) test_pw_05.inp - OK ( 0.03 sec) test_cp_fm_gemm_01.inp - OK ( 1.61 sec) test_cp_fm_gemm_02.inp - OK ( 1.07 sec) eig.inp - OK ( 0.04 sec) dbcsr_mm_blas.inp - OK ( 0.09 sec) dbcsr_multistack.inp - OK ( 0.30 sec) dbcsr_types.inp - OK ( 0.32 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.52 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.48 sec) dbcsr_blocks_03.inp 21561533688.640671 OK ( 0.42 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.45 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.48 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.25 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.28 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.28 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.28 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.27 sec) dbcsr_io_1.inp - OK ( 0.12 sec) dbcsr_order_N.inp 1910924.8949438382 OK ( 10.05 sec) test_eri_mme_accuracy.inp - OK ( 6.51 sec) test_eri_mme_accuracy_longrange.inp - OK ( 6.93 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 6.23 sec) test_eri_mme_performance.inp - OK ( 8.35 sec) test_minimax.inp - OK ( 0.79 sec) test_shg_integrals_01.inp - OK ( 8.75 sec) test_shg_integrals_02.inp - OK ( 2.03 sec) grid_ref_backend_ortho.inp -21.04944231395036 OK ( 1.77 sec) grid_validate_ortho.inp -21.04944231395036 OK ( 2.12 sec) grid_ref_backend_nonortho.inp -18.04976254476884 OK ( 0.85 sec) grid_validate_nonortho.inp -18.04976254476884 OK ( 1.16 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/LIBTEST (161 of 271) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-cdft-4-2 (183 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.11 sec) c_10_Al3Ni2.inp - OK ( 0.10 sec) c_10_aSm.inp - OK ( 0.09 sec) c_10_BaPtSb.inp - OK ( 0.07 sec) c_10_bB.inp - OK ( 1.07 sec) c_10_Bi2Te3.inp - OK ( 0.06 sec) c_10_bO2.inp - OK ( 0.07 sec) c_10_CaC6.inp - OK ( 0.09 sec) c_10_caswellsiverite.inp - OK ( 0.10 sec) c_10_Fe7W6.inp - OK ( 0.13 sec) c_10_H3Ho.inp - OK ( 0.18 sec) c_10_hgraphite.inp - OK ( 0.07 sec) c_10_LiNbO3.inp - OK ( 0.09 sec) c_10_Mo2B5.inp - OK ( 0.11 sec) c_10_omega.inp - OK ( 0.08 sec) c_10_WC.inp - OK ( 0.06 sec) c_12_Al2CdS4.inp - OK ( 0.07 sec) c_12_BPO4.inp - OK ( 0.10 sec) c_13_MoNi4.inp - OK ( 0.12 sec) c_13_PdS.inp - OK ( 0.12 sec) c_13_Te4Ti5.inp - OK ( 0.09 sec) c_14_cristaobalite.inp - OK ( 0.13 sec) c_14_keatite.inp - OK ( 0.24 sec) c_14_ST12.inp - OK ( 0.11 sec) c_15_BaS3.inp - OK ( 0.07 sec) c_15_chalcopyrite.inp - OK ( 0.08 sec) c_15_PZT.inp - OK ( 0.06 sec) c_15_stannite.inp - OK ( 0.10 sec) c_17_Al2Cu.inp - OK ( 0.11 sec) c_17_Al3Ti.inp - OK ( 0.09 sec) c_17_Al3Zr.inp - OK ( 0.12 sec) c_17_Al4Ba.inp - OK ( 0.09 sec) c_17_anatase.inp - OK ( 0.13 sec) c_17_aPa.inp - OK ( 0.08 sec) c_17_AsCuSiZr.inp - OK ( 0.16 sec) c_17_AuCu.inp - OK ( 0.08 sec) c_17_B50.inp - OK ( 0.49 sec) c_17_bBeO.inp - OK ( 0.15 sec) c_17_BCT5Si.inp - OK ( 0.09 sec) c_17_bNp.inp - OK ( 0.07 sec) c_17_bSn.inp - OK ( 0.08 sec) c_17_bU.inp - OK ( 0.16 sec) c_17_Cu2Sb.inp - OK ( 0.11 sec) c_17_CuTi3.inp - OK ( 0.06 sec) c_17_Ga2Hf.inp - OK ( 0.12 sec) c_17_gCuTi.inp - OK ( 0.07 sec) c_17_HoCoGa5.inp - OK ( 0.10 sec) c_17_In2S3.inp - OK ( 0.23 sec) c_17_In.inp - OK ( 0.08 sec) c_17_Ir3Si.inp - OK ( 0.10 sec) c_17_Mn12Th.inp - OK ( 0.16 sec) c_17_Mn3O4.inp - OK ( 0.17 sec) c_17_MoB.inp - OK ( 0.12 sec) c_17_MoSi2.inp - OK ( 0.09 sec) c_17_N2.inp - OK ( 0.08 sec) c_17_NbNi8.inp - OK ( 0.14 sec) c_17_NbP.inp - OK ( 0.09 sec) c_17_PbO.inp - OK ( 0.06 sec) c_17_PPr4.inp - OK ( 0.37 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-sym-1 (173 of 271) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/DFTB/regtest-nonscc (184 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679385E+00 OK ( 21.05 sec) ch3.inp 2.83902802187E+01 OK ( 23.06 sec) ch4-admm.inp -7.10695196137E+00 OK ( 23.33 sec) h2o.inp 1.26297506350E+01 OK ( 16.18 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-hfx-stress (165 of 271) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-2 (185 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-gapw-3 CO.inp -113.27555193628878 OK ( 8.84 sec) CO_xastpxhh.inp -103.60211898341180 OK ( 24.03 sec) CO_xastpval.inp -113.27555193676112 OK ( 1.59 sec) CO_xastpxhh_loclist.inp -89.94440214385911 OK ( 4.57 sec) CO_xes_core1homo0.inp -112.77416154443742 OK ( 11.64 sec) CO_xes_core0.5.inp -103.51266887220284 OK ( 21.75 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-gapw-3 (169 of 271) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/SE/regtest-4 (186 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 2.35 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 2.29 sec) water_3_dist.inp -0.146090953012E-03 OK ( 2.25 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.46 sec) water_hbonds_dist.inp 0.757996144598E-04 OK ( 2.19 sec) ethene.inp 0.300193181240E-02 OK ( 0.57 sec) butane.inp 0.465913117368E-01 OK ( 2.03 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.79 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.92 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 1.26 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 1.00 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.63 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.57 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.64 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.56 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.30 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.63 sec) h2po4.inp -0.793833783008E+01 OK ( 1.11 sec) multi_psf.inp -0.379512460146E+01 OK ( 3.17 sec) multi_frag.inp -0.417322869047E+01 OK ( 7.47 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 4.95 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.32 sec) water_intern.inp 0.326709021725E-02 OK ( 0.14 sec) argon_msst.inp 0.400621469680E+03 OK ( 0.30 sec) argon_msst_damped.inp 0.393987889378E+03 OK ( 0.24 sec) h2.inp 0.0031286159 OK ( 0.04 sec) h2_parse.inp 0.0031286159 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-1-2 (176 of 271) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-nmr-5 (187 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615106 OK ( 4.30 sec) HeH-cdft-newton-fd1.inp -2.432124886153815 OK ( 15.87 sec) HeH-cdft-md-newton-1-1.inp -2.438122049312252 OK ( 8.94 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661487315 OK ( 9.22 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661487315 OK ( 9.08 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966302513 OK ( 11.77 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-cdft-4-3 (175 of 271) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QMMM/QS/regtest-shell-pol (188 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-pexsi test_pexsi_md.inp -17.161733577340978 OK ( 13.74 sec) test_pexsi.inp -103.006481136741286 OK ( 9.04 sec) test_entropic_pexsi.inp -31.161826985072956 OK ( 23.15 sec) rho_mixing_pexsi.inp -43.839713739186280 OK ( 40.17 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-pexsi (172 of 271) done in 89.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-stress (189 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246287970 OK ( 15.11 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246287970 OK ( 15.02 sec) CH3-BP-NONE.inp -7.36784986947962 OK ( 14.99 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794172736 OK ( 18.45 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636702628 OK ( 14.21 sec) CH3-BP-NO_CORR_GAPW.inp -38.83705343348687 OK ( 21.51 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 12.13 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-admm-1 (166 of 271) done in 117.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-hirshfeld (190 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp 17.19 OK ( 10.82 sec) evGW_H2O_PBE_default_values.inp 17.47 OK ( 11.68 sec) G0W0_H2O_PBE_GAPW.inp 16.70 OK ( 12.32 sec) G0W0_H2O_PBE0.inp 16.72 OK ( 12.69 sec) G0W0_H2O_PBE0_30_pts.inp 15.61 OK ( 23.36 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp -17.108489005362330 OK ( 12.45 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp -13.191093644223274 OK ( 11.02 sec) G0W0_H2O_PBE_periodic.inp 16.47 OK ( 25.28 sec) G0W0_OH_PBE.inp 11.80 OK ( 19.49 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 7.73 sec) G0W0_OH_PBE_svd.inp 11.80 OK ( 19.57 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-gw-cubic (156 of 271) done in 175.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QMMM/QS/regtest-image (191 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977748 OK ( 1.07 sec) ace_ala_nme_pm6_01.inp -67.527159993652958 OK ( 3.75 sec) ace_ala_nme_pm6_02.inp -67.527159993652958 OK ( 3.84 sec) ace_ala_nme_pm6_03.inp -67.527159993652958 OK ( 3.85 sec) ace_ala_nme_pm6_04.inp -67.527160019357098 OK ( 2.25 sec) ace_ala_nme_pm6_05.inp -67.527160019357098 OK ( 2.38 sec) ace_ala_nme_pm6_06.inp -67.527160019357098 OK ( 2.65 sec) ace_ala_nme_pm6_07.inp -67.527159822622934 OK ( 3.83 sec) ace_ala_nme_pm6_08.inp -67.527159402693314 OK ( 4.07 sec) ace_ala_nme_pm6_09.inp -67.527159402693314 OK ( 4.01 sec) ace_ala_nme_pm6_10.inp -67.527164714465016 OK ( 2.27 sec) ace_ala_nme_pm6_11.inp -67.527159837484305 OK ( 2.58 sec) ace_ala_nme_pm6_12.inp -67.527159837484305 OK ( 2.44 sec) H2O-32-dftb-trs4.inp -32.574186126112380 OK ( 0.72 sec) H2O-32-dftb-ls-5.inp -65.156508922081997 OK ( 1.14 sec) H2O-32-dftb-ls-6.inp -65.156509160977748 OK ( 1.06 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-dm-ls-scf-2 (182 of 271) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/NEB/regtest-4 (192 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.61 sec) TNF2_OPLS.inp -0.0322667243 OK ( 1.17 sec) H+.inp 0.016349647995117 OK ( 1.03 sec) ef.inp 0.000237442973528 OK ( 0.03 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.50 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.25 sec) multipole_charge.inp -15.287642442896628 OK ( 0.13 sec) multipole_charge_check.inp -15.287641646632403 OK ( 0.10 sec) multipole_charge2.inp 6.596674009793626 OK ( 0.02 sec) multipole_charge3.inp 2.733060249900690 OK ( 0.02 sec) multipole_charge_dipole.inp -0.075070707584016 OK ( 0.03 sec) multipole_charge_quadrupole.inp -0.075069611498002 OK ( 0.05 sec) multipole_dipole.inp -0.010818588952921 OK ( 0.03 sec) multipole_dipole_quadrupole.inp -0.002019442612467 OK ( 0.03 sec) multipole_quadrupole.inp -0.001005395772078 OK ( 0.05 sec) multipole_zero.inp 0.113890035603410 OK ( 0.05 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 2.66 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 3.50 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855519 OK ( 2.69 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717433 OK ( 6.62 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400947 OK ( 3.23 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 2.17 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783028 OK ( 14.86 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514104731 OK ( 9.54 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.47 sec) multipole_charge.dbg_f_real.inp -0.445548301020569 OK ( 1.57 sec) multipole_charge.dbg_f_rec.inp -0.448621623307337 OK ( 0.43 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-1-3 (177 of 271) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-meta (193 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.13 sec) ch2o-2.inp -5.82159061359820 OK ( 0.26 sec) ch2o-3.inp -5.81373413468792 OK ( 0.28 sec) ch2o-r.inp -5.81373413468792 OK ( 0.24 sec) h2-1.inp -0.70875565358819 OK ( 0.09 sec) h2-2.inp -0.70875565358819 OK ( 0.10 sec) h2-3.inp -0.70875565358819 OK ( 0.10 sec) h2-4.inp -0.71042952969308 OK ( 0.25 sec) h2o-32_1.inp -131.08636939008778 OK ( 1.21 sec) h2o-32_2.inp -131.07999691054351 OK ( 1.25 sec) h2o-32_3.inp -131.07520911566402 OK ( 0.77 sec) h2o-32_4.inp -131.07520911521178 OK ( 5.97 sec) MoS.inp -2.99616182900092 OK ( 0.75 sec) n2.inp -4.86560729572791 OK ( 1.86 sec) s2.inp -4.83731808711857 OK ( 0.36 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.13 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.83 sec) h2o-32_atprop.inp -131.08636939008778 OK ( 1.47 sec) co2_1.inp -8.55586246566686 OK ( 0.12 sec) co2_2.inp -8.55586246566686 OK ( 0.15 sec) co2_3.inp -8.55586246566686 OK ( 0.13 sec) si_kp1.inp -10.06358203475393 OK ( 2.60 sec) si_kp2.inp - OK ( 16.67 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/DFTB/regtest-nonscc (184 of 271) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-mp2-2 (194 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 3.11 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 4.42 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 3.10 sec) H2-rtp_CN.inp -0.90223968344467 OK ( 2.83 sec) H2-rtp_ETRS_PADE.inp -0.90223968349592 OK ( 3.05 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 3.44 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 1.51 sec) H2-rtp_restart.inp -0.90223968349592 OK ( 2.83 sec) H2-rtp_restart-1.inp -0.90223968361438 OK ( 1.26 sec) H2-rtp-efield.inp -0.82968796540246 OK ( 4.54 sec) H2-emd-efield.inp -0.894866854824E+00 OK ( 6.40 sec) H2-emd-efield-ramp.inp -0.886674608727E+00 OK ( 6.45 sec) H2-emd-efield-custom.inp -0.902238072012E+00 OK ( 5.91 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349551 OK ( 2.80 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701468316 OK ( 11.04 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-rtp-2 (178 of 271) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-ot-refine-2 (195 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581153 OK ( 6.71 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728247 OK ( 9.66 sec) CH3-hybrid-handh-lsd.inp -39.50416074421319 OK ( 9.55 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535514 OK ( 9.68 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303160 OK ( 9.24 sec) NE-hybrid-HSE03-lda.inp -128.91384797313992 OK ( 7.21 sec) NE-hybrid-HSE06-lda.inp -128.80112152310474 OK ( 6.33 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-hybrid-2 (181 of 271) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-gpw-2-1 (196 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615106 OK ( 3.87 sec) HeH-cdft-newton-fd1backward.inp -2.80099069786646 OK ( 3.98 sec) HeH-cdft-newton-fd2.inp -2.71320054158546 OK ( 5.07 sec) HeH-cdft-newton-fd1central.inp -2.76357626246914 OK ( 5.08 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852317341060 OK ( 14.76 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516543 OK ( 3.17 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211831960454 OK ( 18.43 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-cdft-4-2 (183 of 271) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-dft-vdw-corr-1 (197 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.51 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.59 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.60 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.56 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.57 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.61 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.61 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.57 sec) fixed_points.inp 17.200199874623529 OK ( 0.04 sec) mtd_test0.inp -0.752844452883E-02 OK ( 11.05 sec) mtd_test0_hill.inp -0.827793953457E-02 OK ( 10.99 sec) mtd_test0_cuthill.inp -0.876148634830E-02 OK ( 10.97 sec) mtd_test0_hillslow.inp -0.975271933342E-02 OK ( 11.33 sec) mtd_test0_cuthillslow.inp -0.980794744895E-02 OK ( 10.59 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-15 (180 of 271) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QMMM/DFTB/regtest (198 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.47 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.66 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.50 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.17 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.19 sec) H2O-32_SPME_res_2.inp -0.589934803323E+00 OK ( 0.19 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.18 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.18 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.54 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.23 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.56 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.19 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.21 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.51 sec) water_IPBV.inp -0.774426618559E+01 OK ( 1.19 sec) water_IPBV_flex.inp -0.642809999235E+01 OK ( 1.07 sec) sod.inp 0.119421504330E+02 OK ( 0.39 sec) sod2.inp 0.119421504330E+02 OK ( 0.51 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 1.75 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 1.57 sec) nacl_wat.inp -0.911029622425E+01 OK ( 4.18 sec) H2O-ST_debug.inp 0.000001978113 OK ( 8.05 sec) H2O-32_SPME_fixed_clv.inp -0.802202744326E-04 OK ( 0.81 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.79 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 9.30 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 9.27 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 1.48 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-2 (185 of 271) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QMMM/xTB/regtest (199 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/SE/regtest-4 4ring1.inp -596.99320478994298 OK ( 5.56 sec) 4ring2.inp -596.99253714906945 OK ( 5.14 sec) 5ring1.inp -747.21035426295259 OK ( 5.39 sec) 5ring2.inp -747.21035426295225 OK ( 5.44 sec) 5ring3.inp -747.20965558444539 OK ( 5.42 sec) 6ring1.inp -896.90110401255629 OK ( 5.18 sec) 6ring2.inp -896.90118006226976 OK ( 5.29 sec) 6ring3.inp -896.90058084917450 OK ( 5.38 sec) 6ring4.inp -896.90057395775375 OK ( 5.32 sec) 6ring5.inp -896.90289396067067 OK ( 4.83 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/SE/regtest-4 (186 of 271) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-gpw-9 (200 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2137080070 OK ( 17.49 sec) si8_lsd_broy_wc_list.inp 992.1693045581 OK ( 17.35 sec) si8_lsd_broy_wc_list_rst.inp 991.9475823648 OK ( 18.10 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 18.52 sec) c8_kerker.inp -44.11857062837737 OK ( 4.48 sec) c8_pmix.inp -43.56688833744247 OK ( 4.30 sec) c8_pmix_gapw.inp -41.11266625407774 OK ( 5.96 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-gpw-6-3 (179 of 271) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QMMM/QS/regtest-gapw (201 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641519599 OK ( 1.00 sec) htest_2.inp -17.14603641519599 OK ( 1.06 sec) htest_3.inp -17.14603641519599 OK ( 1.33 sec) htest_4.inp -17.14603641519599 OK ( 1.05 sec) htest_5.inp -17.14603641519599 OK ( 1.00 sec) htest_6.inp -17.14603641519599 OK ( 1.56 sec) htest_7.inp -17.13771713041177 OK ( 1.39 sec) htest_8.inp -17.13771713041177 OK ( 1.45 sec) htest_9.inp -17.13771713041177 OK ( 2.00 sec) hlsd_1.inp -16.81101156813313 OK ( 1.85 sec) hlsd_2.inp -16.81101156813313 OK ( 2.68 sec) hlsd_3.inp -16.81101156813313 OK ( 1.72 sec) hlsd_4.inp -16.81101156813313 OK ( 1.91 sec) hlsd_5.inp -16.81101156813313 OK ( 2.51 sec) hlsd_6.inp -16.80070757658130 OK ( 2.32 sec) hlsd_7.inp -16.80070757658130 OK ( 2.57 sec) hlsd_8.inp -16.80070757658130 OK ( 3.58 sec) hlsd_9.inp -16.80070757658130 OK ( 3.38 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-hirshfeld (190 of 271) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-cdft-4-1 (202 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117669218 OK ( 0.91 sec) h2o_ot_chol_diis_1.inp -17.13847256795217 OK ( 0.85 sec) h2o_ot_lwdn_1.inp -17.09607220197874 OK ( 0.82 sec) h2o_ot_lwdn_diis_1.inp -17.13832134601363 OK ( 1.06 sec) o2_ot_chol_1.inp -31.70785812512632 OK ( 1.26 sec) o2_ot_chol_diis_1.inp -31.82229826058810 OK ( 1.41 sec) o2_ot_lwdn_1.inp -31.70373819277472 OK ( 1.22 sec) o2_ot_lwdn_diis_1.inp -31.81621403029274 OK ( 1.47 sec) h2o_ot_precond_2.inp -15.99989407904095 OK ( 0.35 sec) h2o_ot_precond_3.inp -15.99989407904095 OK ( 0.35 sec) h2o_ot_precond_5.inp -15.99918948167225 OK ( 0.42 sec) h2o_ot_precond_6.inp -15.99918948167225 OK ( 0.38 sec) h2o_ot_precond_7.inp -15.97103079420193 OK ( 0.43 sec) h2o_ot_precond_8.inp -15.97103079420193 OK ( 0.34 sec) h2o_ot_precond_10.inp -16.03148125390915 OK ( 0.40 sec) h2o_ot_precond_11.inp -16.03148125390915 OK ( 0.38 sec) no_ot_precond_2.inp -24.42342773822942 OK ( 0.56 sec) no_ot_precond_3.inp -24.42342773822942 OK ( 0.52 sec) no_ot_precond_5.inp -24.52785846600651 OK ( 0.59 sec) no_ot_precond_6.inp -24.52785846600651 OK ( 0.58 sec) no_ot_precond_7.inp -24.50843741735981 OK ( 0.63 sec) no_ot_precond_8.inp -24.50843741735981 OK ( 0.72 sec) no_ot_precond_10.inp -24.51330398781545 OK ( 0.67 sec) no_ot_precond_11.inp -24.51330398781545 OK ( 0.66 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-ot-refine-2 (195 of 271) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QMMM/QS/regtest-4 (203 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.22 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.21 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.23 sec) wdimmc_nonscc.inp -4.10169797261566 OK ( 0.18 sec) epc_1.inp -4.07357205844602 OK ( 0.28 sec) epc_2.inp -4.07355023693330 OK ( 0.19 sec) epc_3.inp -4.10500910796087 OK ( 0.28 sec) epc_4.inp -4.07358020377115 OK ( 0.34 sec) fdeb_1.inp - OK ( 2.62 sec) fdeb_2.inp - OK ( 2.75 sec) fdeb_3.inp - OK ( 2.12 sec) fdeb_4.inp - OK ( 3.37 sec) fdeb_5.inp - OK ( 2.36 sec) fdeb_6.inp - OK ( 3.60 sec) fdeb_7.inp - OK ( 4.53 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QMMM/DFTB/regtest (198 of 271) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/TMC/regtest (204 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260922 OK ( 4.67 sec) 2gly_IT-NEB-CV.inp -1.78745287521748 OK ( 7.09 sec) 2gly_IT-NEB-CV-res.inp -1.79824935433849 OK ( 2.90 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379294822901 OK ( 13.66 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84441041072540 OK ( 12.24 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/NEB/regtest-4 (192 of 271) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-1-1 (205 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 6.41 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 6.62 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 3.97 sec) o2-gapw-uks-1.inp 0.754417E+03 OK ( 15.98 sec) o2-gapw-uks-3.inp 0.106827E+04 OK ( 15.32 sec) o2-gapw-uks-4.inp 0.766189E+03 OK ( 9.84 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-nmr-5 (187 of 271) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-chi-1 (206 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.39 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.33 sec) wdimmc_scc.inp -5.76659939309740 OK ( 0.32 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 0.33 sec) epc_1.inp -5.77019903377017 OK ( 0.39 sec) epc_2.inp -5.77017237051011 OK ( 0.31 sec) epc_3.inp -5.77019903377017 OK ( 0.40 sec) epc_4.inp -5.77021119370205 OK ( 0.49 sec) fdeb_1.inp - OK ( 2.82 sec) fdeb_2.inp - OK ( 2.77 sec) fdeb_3.inp - OK ( 2.50 sec) fdeb_4.inp - OK ( 3.50 sec) fdeb_5.inp - OK ( 2.52 sec) fdeb_6.inp - OK ( 3.73 sec) fdeb_7.inp - OK ( 4.91 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QMMM/xTB/regtest (199 of 271) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-14 (207 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390001E+02 OK ( 45.21 sec) acid_water_meta.inp -79.84585655597034 OK ( 13.16 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-meta (193 of 271) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-10 (208 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052113616 OK ( 8.52 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.72 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.16 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.17 sec) dftd2_t4.inp -0.02785607360072 OK ( 4.97 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.89 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.25 sec) dftd3_t3.inp -0.00021588485204 OK ( 1.24 sec) dftd3src1.inp -0.02610167828267 OK ( 9.12 sec) dftd3src2.inp -0.01190472610032 OK ( 21.25 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-dft-vdw-corr-1 (197 of 271) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-ot-refine (209 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.541352 OK ( 17.79 sec) H2-vib_tc.inp -5.75138548 OK ( 16.46 sec) H2O-2.inp -17.14619644944921 OK ( 2.46 sec) H2O-3.inp -17.14553123442888 OK ( 2.56 sec) H2O-4.inp -17.14677584577017 OK ( 2.56 sec) ZrO.inp -62.20520122490161 OK ( 3.22 sec) Ar-12.inp -21.04251999575885 OK ( 2.30 sec) Ar-13.inp -21.12624107439687 OK ( 2.01 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-gpw-2-1 (196 of 271) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-cdft-1 (210 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/TMC/regtest TMC_walltime.inp 0.71136711932820296 OK ( 2.05 sec) TMC_1pot_H2ONH4.inp 0.20328768924022117 OK ( 0.23 sec) TMC_prot_reorder.inp 4.7761910846989535 OK ( 2.05 sec) TMC_atom_swap_test.inp 0.84895905876093902 OK ( 0.56 sec) TMC_PT.inp 0.55029051152245489 OK ( 0.29 sec) TMC_NPT.inp 4.4183527090890706 OK ( 0.60 sec) TMC_NPT_2pot.inp 4.7682876287348019 OK ( 1.51 sec) TMC_NPT_2pot_2.inp 4.7658426157334564 OK ( 1.65 sec) TMC_NPT_2pot_PT.inp 4.7855708318741730 OK ( 0.76 sec) TMC_sub_box.inp - OK ( 1.32 sec) TMC_test_restart_0.inp 0.56475525941138938 OK ( 0.15 sec) TMC_test_restart_1.inp 0.55218050338752289 OK ( 0.16 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/TMC/regtest (204 of 271) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QMMM/SE/regtest_2 (211 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976331 OK ( 12.20 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976303 OK ( 12.89 sec) Cu-H2-qmmm-image-2.inp -1.15440438005069 OK ( 12.06 sec) Cu-H2-qmmm-image-3.inp -1.11673069976311 OK ( 19.52 sec) Cu-H2-qmmm-image-4.inp -1.11520145054564 OK ( 4.28 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QMMM/QS/regtest-image (191 of 271) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-mp2-1 (212 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.38 sec) pot_input.inp 0.427871243040E-01 OK ( 0.10 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.14 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.12 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.13 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.14 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.12 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.13 sec) gmax.inp -0.108299222629E+01 OK ( 0.24 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.23 sec) argon_muc.inp -0.417066334171E+00 OK ( 1.75 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 1.73 sec) argon.inp -0.211229963864E+00 OK ( 1.42 sec) argon_npt.inp -0.205974024480E+00 OK ( 1.25 sec) water_1.inp 0.374760458659E-02 OK ( 2.04 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.27 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.29 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.28 sec) water_2.inp 0.268336530288E-02 OK ( 2.09 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 1.95 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-1-1 (205 of 271) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-gapw-2 (213 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612494597 OK ( 44.81 sec) H2O-02.inp -17.157097357546618 OK ( 23.57 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-mp2-2 (194 of 271) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QMMM/QS/regtest-2-erf (214 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10962552566768 OK ( 32.43 sec) C2H4_GRRM.inp -13.92453880694732 OK ( 0.79 sec) h2o_GRRM.inp 1465.664690 OK ( 4.03 sec) C2H4_frozen_GRRM.inp -13.92453880694732 OK ( 0.75 sec) h2o_frozen_GRRM.inp 872.278455 OK ( 2.80 sec) C2H4_SCINE.inp -13.13721155240686 OK ( 1.28 sec) h2o_SCINE.inp 1465.664690 OK ( 3.85 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-gpw-9 (200 of 271) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-md-lgvregion (215 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615106 OK ( 4.56 sec) HeH-cdft-secant.inp -2.43380161367041 OK ( 6.38 sec) HeH-cdft-broyden-bt1.inp -2.43247404298117 OK ( 10.92 sec) HeH-cdft-broyden-bt2.inp -2.43226496743099 OK ( 10.26 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270788178398 OK ( 7.73 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-cdft-4-1 (202 of 271) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QMMM/QS/regtest-2-swave (216 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 1.48 sec) argon-nose.inp -0.169562375558E+00 OK ( 1.65 sec) argon-csvr.inp -0.170032262039E+00 OK ( 1.57 sec) argon-gle.inp -0.178882251343E+00 OK ( 1.58 sec) argon-gle_r.inp -0.170320310331E+00 OK ( 1.62 sec) water_mm3.inp 0.003534941656640 OK ( 0.02 sec) lamol.inp 0.808816509404E+00 OK ( 3.97 sec) imp_test_11.inp 0.804574647188983 OK ( 0.04 sec) imp_test_12.inp 0.804574647188983 OK ( 0.11 sec) imp_test_21.inp 0.804574647188983 OK ( 0.04 sec) imp_test_22.inp 0.804574647188983 OK ( 0.03 sec) opbend_test.inp 3.691532536434223 OK ( 0.16 sec) 11_exvdw_12_exei.inp 1.750198649929873 OK ( 0.05 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.07 sec) 12_exvdw_12_exei.inp 1.313453412771051 OK ( 0.08 sec) 12_exvdw_12_exei_list_1.inp -3.667038449883563 OK ( 0.08 sec) 12_exvdw_12_exei_list_1_check.inp -3.667038449883563 OK ( 0.06 sec) 12_exvdw_12_exei_list_2.inp 1.750198649929873 OK ( 0.07 sec) 12_exvdw_12_exei_list_2_c.inp 1.750198649929873 OK ( 0.08 sec) 12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.07 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.04 sec) ignore.inp -0.911636536623E-06 OK ( 0.19 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-14 (207 of 271) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-8 (217 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046730745 OK ( 7.48 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973526 OK ( 8.31 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475015 OK ( 23.45 sec) H2O-qmmm-hfx.inp -0.176043379384E+02 OK ( 10.95 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QMMM/QS/regtest-gapw (201 of 271) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-cdft-2 (218 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741138 OK ( 6.62 sec) crys_per_qmmm_anal.inp -0.03306937253957 OK ( 6.25 sec) crys_per_qmmm_spln.inp -0.03306936689279 OK ( 6.89 sec) crys_per_qmmm_none.inp -0.08375440741158 OK ( 3.48 sec) acn-qmmm-re.inp -14.78512402427996 OK ( 1.86 sec) acn-conn-1.inp -291.98859224805392 OK ( 7.15 sec) wat_nacl.inp -16.691503876245211 OK ( 6.27 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QMMM/QS/regtest-4 (203 of 271) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-almo-eda (219 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.22 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.32 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.27 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.28 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.32 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.28 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 1.50 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 1.47 sec) nh3-meta-2.inp 0.646119453310E-02 OK ( 1.45 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 1.38 sec) nh3-meta-4.inp 0.152944525815E-01 OK ( 2.77 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 2.46 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 2.71 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.55 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 1.49 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 1.54 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 1.60 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-10 (208 of 271) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-gauss (220 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 1.60 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 1.83 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 1.86 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 1.61 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 1.20 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 1.75 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 1.39 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 1.72 sec) Si_tersoff_qmmm.inp -3418.06809308972379 OK ( 11.76 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QMMM/SE/regtest_2 (211 of 271) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/SE/regtest-3-3 (221 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429590379 OK ( 54.06 sec) input_shell.inp -178.836492433134282 OK ( 53.04 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QMMM/QS/regtest-shell-pol (188 of 271) done in 110.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-epr-2 (222 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668600 OK ( 6.16 sec) water-cdft-1.inp 7.980507208154 OK ( 1.01 sec) water-cdft-2.inp 7.980507208154 OK ( 1.18 sec) water-cdft-3.inp 7.980507208154 OK ( 1.09 sec) water-cdft-4.inp 7.980507208154 OK ( 1.11 sec) water-cdft-5.inp 7.980507208154 OK ( 1.13 sec) water-cdft-6.inp 7.980507208154 OK ( 1.16 sec) water-cdft-9.inp 9.993315307080 OK ( 14.36 sec) water-cdft-7.inp 7.895327942825 OK ( 1.10 sec) water-cdft-8.inp 7.980463707323 OK ( 1.03 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-cdft-1 (210 of 271) done in 37.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830623750 OK ( 1.99 sec) h2o_ot_refine_2.inp -17.09533893327905 OK ( 2.01 sec) h2o_ot_refine_diis_1.inp -17.16034285286433 OK ( 2.42 sec) h2o_ot_refine_diis_2.inp -17.13286784415033 OK ( 2.11 sec) o2_ot_refine_1.inp -31.50322326962601 OK ( 3.37 sec) o2_ot_refine_2.inp -31.29867256671337 OK ( 3.19 sec) o2_ot_refine_diis_1.inp -31.68975974949759 OK ( 3.95 sec) o2_ot_refine_diis_2.inp -31.26277230138913 OK ( 3.83 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 3.41 sec) o2_ot_refine_roks.inp -31.23722653728791 OK ( 3.10 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-ot-refine (209 of 271) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-ot-1-vib (223 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 6.46 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 6.64 sec) O2-uks-chi-gpw-1.inp 0.102373E+03 OK ( 15.65 sec) O2-uks-chi-gpw-2.inp 0.102373E+03 OK ( 16.51 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-chi-1 (206 of 271) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-elpa-qr (224 of 271) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-all-electron (225 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994158 OK ( 3.39 sec) NO2-ROKS.inp -203.77833570926856 OK ( 8.16 sec) C-levelshift.inp -37.44694658478182 OK ( 3.91 sec) H2-pbe-restart-run.inp -0.60698327541572 OK ( 11.91 sec) H2-pbe-restart-rerun.inp -0.60698327541578 OK ( 3.06 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-gapw-2 (213 of 271) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-hybrid-1 (226 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235007067 OK ( 16.33 sec) Li.inp -7.442887463667539 OK ( 25.74 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-mp2-1 (212 of 271) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/FARMING/regtest-1 (227 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615106 OK ( 4.53 sec) He+-noconstraint.inp -2.05007934458407 OK ( 0.89 sec) H-noconstraint.inp -0.45734465780303 OK ( 0.87 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.93 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.92 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.83 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.88 sec) HeH-cdft-9.inp 0.000000000000 OK ( 0.94 sec) HeH-cdft-5.inp 0.1451730892983 OK ( 2.19 sec) HeH-cdft-6.inp 0.1451730892983 OK ( 2.32 sec) HeH-cdft-7.inp 0.1451730892983 OK ( 2.15 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.89 sec) HeH-cdft-10.inp 0.000000000000 OK ( 1.04 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-cdft-2 (218 of 271) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/TMC/regtest_ana_post_proc (228 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-gauss gsscs-gsscs.inp -0.157193249321371 OK ( 0.02 sec) gss-gsscs.inp -0.178953914220066 OK ( 0.03 sec) gss-gss.inp -0.141427140569007 OK ( 0.04 sec) gss-pntcs.inp -0.166636417376163 OK ( 0.04 sec) pntcs-gsscs.inp -0.206348926910702 OK ( 0.02 sec) pntcs-pntcs.inp -0.202570939121215 OK ( 0.03 sec) pnt-gsscs.inp -0.213789292944910 OK ( 0.03 sec) pnt-gss.inp -0.191065289715061 OK ( 0.04 sec) pnt-pntcs.inp -0.206857725628395 OK ( 0.02 sec) pnt-pnt.inp -0.205901899421172 OK ( 0.04 sec) gcd.gcd.inp -0.237489897094127 OK ( 0.04 sec) gcd.pcd.inp -0.210803365501400 OK ( 0.05 sec) gc_.gcd.inp -0.195304427242750 OK ( 0.05 sec) gc_.gq_.inp -0.240496263356152 OK ( 0.03 sec) gc_.pcd.inp -0.186788602367862 OK ( 0.04 sec) g_d.g_d.inp 0.002890736790409 OK ( 0.02 sec) g_d.p_d.inp 0.001676117356686 OK ( 0.04 sec) pcd.gcd.inp -0.210803365501400 OK ( 0.05 sec) pcd.pcd.inp -0.247802765044786 OK ( 0.03 sec) pc_.gcd.inp -0.186788602367862 OK ( 0.05 sec) pc_.gq_.inp -0.212546527552354 OK ( 0.05 sec) pc_.pcd.inp -0.190337985083343 OK ( 0.05 sec) pc_.pq_.inp -0.251871329336476 OK ( 0.02 sec) p_d.g_d.inp 0.001676117356686 OK ( 0.03 sec) p_d.p_d.inp 0.003912081049702 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-gauss (220 of 271) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/FE/regtest-1 (229 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796132 OK ( 0.66 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061195513 OK ( 0.75 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560861445 OK ( 0.73 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633615 OK ( 0.76 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602229930 OK ( 0.74 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653134 OK ( 0.75 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584141 OK ( 0.79 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178052 OK ( 0.77 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069125533 OK ( 0.78 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474164520 OK ( 0.79 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340554817 OK ( 0.78 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093019 OK ( 0.91 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456138502 OK ( 1.09 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773295 OK ( 3.19 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146000 OK ( 3.10 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718381622 OK ( 3.31 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753630967 OK ( 4.31 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QMMM/QS/regtest-2-erf (214 of 271) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-9 (230 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 5.14 sec) G87_2.inp -0.145433971013E+01 OK ( 5.03 sec) G96.inp -0.136974966200E+01 OK ( 4.89 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 4.75 sec) water.inp -0.217671791224E-04 OK ( 2.28 sec) water_vel.inp 0.326955141886E-03 OK ( 2.30 sec) water_2.inp 0.210987116850E-02 OK ( 2.25 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-8 (217 of 271) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-ot-refine-3 (231 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350497030236 OK ( 4.08 sec) langevin_regions-2.inp -34.29678091855065 OK ( 3.95 sec) langevin_regions-3.inp -34.28350497030236 OK ( 3.78 sec) langevin_regions-4.inp -34.28727330165424 OK ( 4.10 sec) langevin_regions-5.inp -34.36743843099300 OK ( 5.13 sec) langevin_regions-6.inp -34.36335813030949 OK ( 5.31 sec) langevin_regions-7.inp -34.37404120268336 OK ( 5.47 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-md-lgvregion (215 of 271) done in 37.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130155 OK ( 0.72 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329367 OK ( 0.72 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208429832 OK ( 0.73 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754744067 OK ( 0.75 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733210 OK ( 0.72 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918723888 OK ( 0.75 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301399 OK ( 0.70 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786990623 OK ( 0.77 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974049 OK ( 0.82 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888067 OK ( 0.75 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760113 OK ( 0.77 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635716511 OK ( 0.82 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153531944 OK ( 0.87 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491299 OK ( 0.88 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954616843 OK ( 1.13 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259601990 OK ( 1.43 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799044 OK ( 8.08 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QMMM/QS/regtest-2-swave (216 of 271) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-11 (232 of 271) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-as (233 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073053323 OK ( 31.82 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-almo-eda (219 of 271) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-rtp-1 (234 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/TMC/regtest_ana_post_proc TMC_ana_create_traj_without_ana.inp - OK ( 0.68 sec) TMC_ana_density.inp 0.13965929400215982 OK ( 0.08 sec) TMC_ana_G_R.inp 5.1211942058198472E-003 OK ( 0.20 sec) TMC_ana_dip_cl.inp - OK ( 0.10 sec) TMC_ana_deviation.inp 0.76812571375286065 OK ( 0.11 sec) TMC_ana_all.inp 0.76812571375286065 OK ( 0.23 sec) TMC_ana_extend_trajectory.inp - OK ( 0.69 sec) TMC_ana_restart.inp 0.75766069922260437 OK ( 0.22 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/TMC/regtest_ana_post_proc (228 of 271) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-13 (235 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 5.13 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 5.96 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 11.95 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-all-electron (225 of 271) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-nmr-3 (236 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377881088 OK ( 4.59 sec) wfn_ex2.inp -636.12635360967465 OK ( 4.29 sec) wfn_ex3.inp -636.12635356502699 OK ( 4.87 sec) wfn_ex4.inp -636.12635359100341 OK ( 5.40 sec) H2O-4.inp -636.04298707892212 OK ( 8.07 sec) LiH.inp 1.04528094398E+01 OK ( 2.05 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/SE/regtest-3-3 (221 of 271) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/NEB/regtest-2 (237 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/FARMING/regtest-1 farming-1.inp - OK ( 1.84 sec) farming-2.inp - OK ( 1.82 sec) farming-3.inp - OK ( 1.05 sec) farming-4.inp - OK ( 1.85 sec) farming-5.inp - OK ( 2.27 sec) farming-6.inp - OK ( 0.82 sec) farming-7.inp - OK ( 1.83 sec) farming-8.inp - OK ( 1.82 sec) farming-9.inp - OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/FARMING/regtest-1 (227 of 271) done in 19.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.81 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.49 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.43 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.79 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.63 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.45 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.69 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.48 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.42 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.56 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.47 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.59 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.49 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-9 (230 of 271) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-cdft-3-1 (238 of 271) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-mom-1 (239 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.46 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.44 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.47 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.45 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.51 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.45 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.50 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.41 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.50 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.49 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.50 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.47 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.38 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-11 (232 of 271) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/NEB/regtest-1 (240 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715683766 OK ( 1.37 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715683766 OK ( 1.49 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200232899 OK ( 2.04 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200232899 OK ( 2.32 sec) h2o_ot_refine_3.inp -17.08884672065216 OK ( 0.96 sec) h2o_ot_refine_4.inp -17.11857283464191 OK ( 0.93 sec) o2_ot_refine_3.inp -31.60858514413056 OK ( 1.34 sec) o2_ot_refine_4.inp -31.58768162895353 OK ( 1.17 sec) h2o_ot_precond_1.inp -16.05766867329449 OK ( 0.50 sec) h2o_ot_precond_2.inp -16.06790080254981 OK ( 0.39 sec) h2o_ot_precond_3.inp -16.02559849783376 OK ( 0.47 sec) h2o_ot_precond_4.inp -15.85782186391537 OK ( 0.39 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-ot-refine-3 (231 of 271) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-pao-3 (241 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 7.73 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 7.50 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 7.29 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/FE/regtest-1 (229 of 271) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/optimize_input/regtest-1 (242 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-13 pc-222.inp -0.176219641248E+02 OK ( 11.93 sec) check_ex_14.inp 0.005020140884419 OK ( 0.13 sec) test_ex_14.inp 0.005020140884419 OK ( 0.14 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.17 sec) H2O2_auto_excl.inp 1.344430914415782 OK ( 0.03 sec) H2O2_topo_excl.inp 1.351188670996930 OK ( 0.04 sec) SF6_auto_excl.inp 0.036554090374405 OK ( 0.04 sec) SF6_topo_excl.inp 0.050504879801888 OK ( 0.04 sec) Pt_1H2O_eam_tersoff.inp -0.323317211983553 OK ( 0.08 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-13 (235 of 271) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-spin-spin-1 (243 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088585 OK ( 6.63 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104166 OK ( 6.52 sec) H2O-hybrid-pbe0.inp -76.31995335312679 OK ( 6.86 sec) H2O-hybrid-b3lyp.inp -76.37338940401862 OK ( 6.76 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-hybrid-1 (226 of 271) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-properties/resp (244 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 18.65 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 8.44 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 10.58 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-epr-2 (222 of 271) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-nmr-2 (245 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564927 OK ( 4.07 sec) H2plus-rtp-1.inp -0.52809706564927 OK ( 1.78 sec) H2-rtp.inp -0.90223968349592 OK ( 2.84 sec) H2-emd.inp -0.902240019418E+00 OK ( 3.28 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 2.62 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 4.50 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-rtp-1 (234 of 271) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/SE/regtest-3-1 (246 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-as h2o.inp -17.12434837130643 OK ( 4.53 sec) be.inp -14.49107600944470 OK ( 19.52 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-as (233 of 271) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-field (247 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775334 OK ( 2.29 sec) 2gly_CI-NEB.inp -0.18925537289847 OK ( 2.43 sec) 2gly_EB-NEB.inp 49.27319370383144 OK ( 2.20 sec) 2gly_IT-NEB.inp 0.38518828458659 OK ( 1.88 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/NEB/regtest-1 (240 of 271) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/FE/regtest-3 (248 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.17 sec) driver.inp 0.1072347063760515E+03 OK ( 0.70 sec) driver-restart.inp 0.1076965059321589E+03 OK ( 1.22 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.43 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/optimize_input/regtest-1 (242 of 271) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-optbas (249 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153417 OK ( 1.89 sec) He_pao_initguess_exp.inp -2.888972913350860 OK ( 1.12 sec) He_pao_initguess_fock.inp -2.888972913350860 OK ( 1.12 sec) He_pao_initguess_rotinv.inp -2.888972913350860 OK ( 1.07 sec) He_pao_initguess_gth.inp -2.888972913350860 OK ( 1.03 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-pao-3 (241 of 271) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-elpa (250 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-field efield.inp - OK ( 0.42 sec) dfield.inp - OK ( 0.24 sec) efield_md.inp 0.374760458659E-02 OK ( 1.98 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-field (247 of 271) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-linearscaling (251 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604388 OK ( 2.55 sec) 2gly_DIIS-NEB.inp -2.62726002521105 OK ( 2.15 sec) 2gly_DIIS-SD-NEB.inp -0.92697352460281 OK ( 1.67 sec) 2gly_DIIS-SD-2.inp -1.06490775790866 OK ( 2.30 sec) 2gly_DIIS-DNEB.inp -1.91989337360661 OK ( 2.14 sec) 2gly_DIIS-SM.inp 1.75820641299357 OK ( 2.15 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/NEB/regtest-2 (237 of 271) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/SWARM/regtest-glbopt-1 (252 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-elpa H2O-6.inp -17.14603641519599 OK ( 1.01 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-elpa (250 of 271) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/TAMC/regtest (253 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555827 OK ( 0.69 sec) H-0.inp -0.319258384771667 OK ( 0.17 sec) H2-0.inp -0.993280881213762 OK ( 0.38 sec) H2.inp -0.037305167769230 OK ( 0.33 sec) H2O-MNDO.inp -12.913048351744973 OK ( 1.54 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/SE/regtest-3-1 (246 of 271) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS (254 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615106 OK ( 4.24 sec) HeH-cdft-state-1.inp 0.048406444550 OK ( 5.73 sec) HeH-cdft-state-2-reversed.inp -1.819391902440 OK ( 6.48 sec) HeH-mixed-cdft-reversed-1.inp 616.641603575064 OK ( 1.62 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-cdft-3-1 (238 of 271) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/NEB/regtest-3 (255 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524418281 OK ( 2.81 sec) h2o_pbe_mom_s1.inp -16.95846444426306 OK ( 2.46 sec) h2o_pbe_mom_s2.inp -16.85959056543659 OK ( 2.31 sec) h2o_pbe_mom_s3.inp -16.81975343065712 OK ( 2.33 sec) h2o_pbe_t1.inp -16.96729857610821 OK ( 2.97 sec) h2o_pbe_mom_t2.inp -16.87080862224992 OK ( 2.54 sec) h2o_pbe_mom_t3.inp -16.82720533371030 OK ( 2.25 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-mom-1 (239 of 271) done in 23.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 5.48 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 3.71 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/FE/regtest-3 (248 of 271) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-lsroks (256 of 271) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QMMM/QS/regtest-lrigpw (257 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.64 sec) LJ10_minhop_2.inp -0.28422123E-01 OK ( 0.41 sec) LJ10_mincrawl_1.inp -0.28422190E-01 OK ( 3.50 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/SWARM/regtest-glbopt-1 (252 of 271) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/FE/regtest-2 (258 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 13.69 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 6.07 sec) no-gapw-nics.inp 0.165144E+05 OK ( 4.50 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-nmr-3 (236 of 271) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-fftw (259 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 1.56 sec) w3-filter.inp -51.14051793253773 OK ( 3.08 sec) w3-filter-2.inp -78.30555080313488 OK ( 1.18 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-linearscaling (251 of 271) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-quip (260 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 2.30 sec) ch4-gapw-issc-2.inp 0.1124132863262003E+01 OK ( 2.52 sec) no-gapw-issc-1.inp 0.2411285287389562E+03 OK ( 2.80 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 1.27 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 2.27 sec) he-polar-1.inp 0.136258E+02 OK ( 1.05 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-spin-spin-1 (243 of 271) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/ATOM/regtest-libxc (261 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-quip Quip_Cu_LJ.inp 1232949.871903293998912 OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-quip (260 of 271) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-plumed2 (262 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 1.64 sec) 2gly_IT-NEB-res.inp 0.38518828458659 OK ( 1.68 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/NEB/regtest-3 (255 of 271) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-sto (263 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-plumed2 water.inp -0.000549916245559 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-plumed2 (262 of 271) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-ri-laplace-mp2-cubic (264 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026097492 OK ( 4.48 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QMMM/QS/regtest-lrigpw (257 of 271) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-dm-ls-scf-4 (265 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/ATOM/regtest-libxc He_4.inp -1.344281337758 OK ( 0.07 sec) C_tpss_libxc.inp -37.642908568791 OK ( 2.14 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/ATOM/regtest-libxc (261 of 271) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-almo-trustr (266 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-fftw H2-big-1.inp -28.149134408983226 OK ( 4.49 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-fftw (259 of 271) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-nlmo (267 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-lsroks O2.inp -31.43642997434300 OK ( 5.97 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-lsroks (256 of 271) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-hfx-ri (268 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 5.69 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/FE/regtest-2 (258 of 271) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-gal19 (269 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 15.42 sec) he2_bug_disp.inp 0.144732E+03 OK ( 3.17 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-nmr-2 (245 of 271) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/NNP/regtest-1 (270 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 1.08 sec) CH3OH_periodic.inp 2.456029 OK ( 1.10 sec) graphite.inp -1.073313 OK ( 7.81 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 1.11 sec) graphite_REPEAT.inp 0.006058 OK ( 7.30 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-properties/resp (244 of 271) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-as-1 (271 of 271) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-elpa-qr si128-elpa.inp 0.24150048519604 OK ( 18.87 sec) si128-elpa-qr.inp 0.24150048519604 OK ( 19.05 sec) si128-elpa-qr-unsafe.inp 0.24150048519604 OK ( 19.20 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-elpa-qr (224 of 271) done in 60.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS C.inp -5.33863059845552 OK ( 13.02 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS (254 of 271) done in 14.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/TAMC/regtest dimer.inp -31.336010775083132 OK ( 15.37 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/TAMC/regtest (253 of 271) done in 17.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845313 OK ( 4.74 sec) opt-1.inp -.46916008E+03 OK ( 17.76 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-optbas (249 of 271) done in 25.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-sto H2O_t1.inp -75.65968909945774 OK ( 12.56 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-sto (263 of 271) done in 14.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.43216316835E-02 OK ( 10.94 sec) LiH-stress-lda-uks.inp -5.41331233598E-02 OK ( 13.36 sec) LiH-stress-pbe-rks.inp 3.10592428841E-01 OK ( 13.79 sec) LiH-stress-pbe-uks.inp 1.15090744259E-01 OK ( 20.05 sec) SiC-stress-pbe-nlcc.inp -1.84632367133E+01 OK ( 12.25 sec) SiC-stress-tpss.inp 1.33145056105E+00 OK ( 82.02 sec) LiH-stress-pbe-uks-vdW.inp -2.66523490020E-01 OK ( 19.75 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-stress (189 of 271) done in 177.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-gal19 test_gal.inp -2.717713309171474 OK ( 10.64 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/Fist/regtest-gal19 (269 of 271) done in 12.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.010078 OK ( 4.47 sec) H2O-VIB-MS-INT-2.inp 0.010078 OK ( 4.23 sec) vib-mixed.inp 2160.693948 OK ( 12.75 sec) dip-mixed.inp -17.248506334912946 OK ( 2.93 sec) vib-int-mixed.inp 2284.489403 OK ( 51.88 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-ot-1-vib (223 of 271) done in 81.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705910469 OK ( 1.94 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705910469 OK ( 1.93 sec) H2O-dft-ls-PROOT3.inp -17.031737715858107 OK ( 1.93 sec) H2O-dft-ls-PROOT4.inp -17.031737702676047 OK ( 1.91 sec) H2O-dft-ls-PROOT5.inp -17.031737600350326 OK ( 1.92 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706154345 OK ( 1.25 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706154342 OK ( 1.63 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706154345 OK ( 1.80 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706154271 OK ( 1.66 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706160783 OK ( 1.71 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.031737705910466 OK ( 1.17 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.031737705910469 OK ( 1.15 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.031737706154345 OK ( 1.13 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.031737706154345 OK ( 1.13 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.031737706154349 OK ( 1.13 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.031737706154345 OK ( 1.14 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-dm-ls-scf-4 (265 of 271) done in 34.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp -17.006591086719887 OK ( 17.45 sec) RI_laplace_cubic_MP2_CH3.inp -7.262098964943397 OK ( 15.45 sec) RI_laplace_cubic_MP2_CH3_svd.inp -7.262098964943390 OK ( 15.25 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-ri-laplace-mp2-cubic (264 of 271) done in 51.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-nlmo pipek_C6H6.inp 177.2020586603 OK ( 25.48 sec) Si-nlmos.inp 118.5296581662 OK ( 21.94 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-nlmo (267 of 271) done in 49.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/NNP/regtest-1 H2O-64_NNP_MD.inp 0.375124218267E+04 OK ( 8.40 sec) H2O_C-NNP_MD.inp 0.586488095231E+02 OK ( 0.45 sec) H2O-64_C-NNP_MD.inp 0.375124235844E+04 OK ( 9.85 sec) H2O-64_C-NNP_MD-NpT-numeric.inp 0.375124841615E+04 OK ( 26.40 sec) H2O-64_C-NNP_biased_MD.inp 0.375124232248E+04 OK ( 6.66 sec) H2O-64_C-NNP_biased_MD_restart.inp 0.375124124406E+04 OK ( 6.76 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/NNP/regtest-1 (270 of 271) done in 62.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.160104846595431 OK ( 12.24 sec) Cubic_RPA_H2O_check_filtering.inp -17.160104828299456 OK ( 12.12 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159932269153 OK ( 7.36 sec) Cubic_RPA_CH3.inp -7.414901056475066 OK ( 17.97 sec) Cubic_RPA_H2O_standard_svd.inp -17.160081386950971 OK ( 10.50 sec) RPA_kpoints_H2O.inp -17.384612021186594 OK ( 91.56 sec) RPA_kpoints_H2O_batched.inp -17.384612021219439 OK ( 140.59 sec) RPA_kpoints_from_Gamma_H2O.inp -17.384615079519580 OK ( 21.01 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-rpa-cubic-scaling (174 of 271) done in 320.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-almo-trustr BN-cg.inp -101.701385725782842 OK ( 29.95 sec) FHchain-dogleg.inp -99.282984855903976 OK ( 48.81 sec) water-ionic-md-cauchy.inp -33.942337065602850 OK ( 9.06 sec) ice-block-diag-trustr.inp -137.557304501038260 OK ( 35.03 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-almo-trustr (266 of 271) done in 126.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-hfx-ri H2O-hfx-coulomb.inp -75.93799524358627 OK ( 9.37 sec) H2O-hfx-identity.inp -75.70775582872280 OK ( 6.70 sec) H2O-hfx-periodic-ri-truncated.inp -66.83226303451642 OK ( 29.15 sec) H2O-hybrid-b3lyp.inp -76.15358900493867 OK ( 1.78 sec) CH-hfx-ri-mo.inp -37.91967383839932 OK ( 1.48 sec) CH-hfx-ri-rho.inp -38.26006228356179 OK ( 9.62 sec) CH3-ADMM.inp -7.36918928538377 OK ( 9.82 sec) CH3-hfx-converged.inp -7.21317273071276 OK ( 37.15 sec) Ne-hybrid-periodic-shortrange.inp -772.82989949166688 OK ( 39.80 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-hfx-ri (268 of 271) done in 150.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-as-1 h2_gapw_2-2.inp -1.12703481947358 OK ( 8.59 sec) h2_gapw_2-2.inp 4.08762365 OK ( 6.61 sec) h2_gapw_2-3.inp -1.12703481947358 OK ( 6.56 sec) h2_gapw_2-3.inp 6.34129968 OK ( 5.80 sec) h2_gapw_2-4.inp -1.12703481947358 OK ( 6.57 sec) h2_gapw_2-4.inp 10.57997133 OK ( 6.55 sec) h2_gapw_pp_2-2.inp -1.12609343153655 OK ( 5.19 sec) h2_gapw_pp_2-2.inp 4.08439200 OK ( 5.34 sec) h2_gapw_pp_2-3.inp -1.12609343153655 OK ( 5.81 sec) h2_gapw_pp_2-3.inp 6.33490411 OK ( 5.90 sec) h2_gapw_pp_2-4.inp -1.12609343153655 OK ( 6.50 sec) h2_gapw_pp_2-4.inp 10.58497448 OK ( 6.37 sec) h2_gpw_pp_2-2.inp -1.12622646044780 OK ( 4.22 sec) h2_gpw_pp_2-2.inp 4.08480362 OK ( 4.27 sec) h2_gpw_pp_2-3.inp -1.12622646044780 OK ( 4.85 sec) h2_gpw_pp_2-3.inp 6.33542725 OK ( 4.92 sec) h2_gpw_pp_2-4.inp -1.12622646044780 OK ( 5.60 sec) h2_gpw_pp_2-4.inp 10.58532335 OK ( 5.49 sec) h2o_gapw_2-2.inp -76.01197041050614 OK ( 7.06 sec) h2o_gapw_2-2.inp 77.48403361 OK ( 6.88 sec) ch2_gapw_2-3.inp -38.91914381184181 OK ( 12.74 sec) ch2_gapw_2-3.inp 50.38752107 OK ( 12.22 sec) ch2_gapw_pp_2-3.inp -6.51646227467099 OK ( 13.84 sec) ch2_gapw_pp_2-3.inp 17.95445655 OK ( 13.25 sec) ch2_gpw_pp_2-3.inp -6.51682932586237 OK ( 12.38 sec) ch2_gpw_pp_2-3.inp 17.95513412 OK ( 12.45 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/tests/QS/regtest-as-1 (271 of 271) done in 208.00 sec -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2021-01-10_12-01-11 regtesting location last dir: /workspace/cp2k/regtesting/local_coverage/pdbg/LAST-local_coverage-pdbg --------------------------------- Timings -------------------------------- Plot: name="timings", title="Timing Distribution", ylabel="time [s]" PlotPoint: name="100th_percentile", plot="timings", label="100th %ile", y=255.69, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=97.77679999999995, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=72.70879999999994, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=42.42799999999992, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=24.570000000000007, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=13.096000000000004, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3437 Total number of tests 3437 GREPME 0 0 3437 0 3437 X Summary: correct: 3437 / 3437; 45min Status: OK -------------------------------------------------------------------------- Regtest took 2685.00 seconds. -------------------------------------------------------------------------- Sun Jan 10 12:45:55 UTC 2021 *************************** testing ended ******************************** Reading tracefile coverage.info Summary coverage rate: lines......: 83.3% (356208 of 427440 lines) functions..: 73.6% (8353 of 11343 functions) branches...: no data found Plot: name="cov", title="Test Coverage", ylabel="Coverage %" PlotPoint: name='lines', plot='cov', label='Lines', y=83.3, yerr=0 PlotPoint: name='funcs', plot='cov', label='Functions', y=73.6, yerr=0 Uploading artifacts... done EndDate: 2021-01-10 12:48:52+00:00