StartDate: 2020-09-23 12:45:00+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: 7ad06cad3d52c284d1e7dcb5e3bf493cfa581ac2 CommitTime: 2020-09-22 23:50:13 +0200 CommitAuthor: Ole Schütt CommitSubject: grid: Restore efficient computation of pol array 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-2cbfda4-buildargs-68b329d Sending build context to Docker daemon 71.17kB Step 1/11 : ARG TOOLCHAIN=cp2k/toolchain:latest Step 2/11 : FROM ${TOOLCHAIN} ---> 2824499428fc Step 3/11 : WORKDIR /workspace ---> Running in 119ca398e882 Removing intermediate container 119ca398e882 ---> efbc7ebeb052 Step 4/11 : COPY ./scripts/install_basics.sh . ---> 012dbfc40fca Step 5/11 : RUN ./install_basics.sh ---> Running in e586db0381b9 Installing Ubuntu packages... perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LANG = "en_US.UTF-8" are supported and installed on your system. perl: warning: Falling back to the standard locale ("C"). 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 ... 16595 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) ... Preparing to unpack .../locales_2.31-0ubuntu9.1_all.deb ... Unpacking locales (2.31-0ubuntu9.1) over (2.31-0ubuntu9) ... Setting up locales (2.31-0ubuntu9.1) ... debconf: unable to initialize frontend: Dialog debconf: (TERM is not set, so the dialog frontend is not usable.) debconf: falling back to frontend: Readline Generating locales (this might take a while)... Generation complete. 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) ... Generating locales (this might take a while)... en_US.UTF-8... done Generation complete. done. Cloning cp2k repository... done. Removing intermediate container e586db0381b9 ---> 47efa36001c7 Step 6/11 : COPY ./scripts/install_coverage.sh . ---> 8425135df8a7 Step 7/11 : RUN ./install_coverage.sh ---> Running in ce778ad04776 lcov-75fbae1cfc5027f818a0bb865bf6f96fab3202da.tar.gz: OK 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 ... 16631 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) ... Removing intermediate container ce778ad04776 ---> 0d33b24a461c Step 8/11 : COPY ./scripts/install_regtest.sh . ---> 98fbd9884878 Step 9/11 : RUN ./install_regtest.sh local_coverage pdbg ---> Running in f5a58dea2256 './local_coverage.pdbg' -> '/opt/cp2k-toolchain/install/arch/local_coverage.pdbg' './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_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 f5a58dea2256 ---> ba7cf3891a93 Step 10/11 : COPY ./scripts/ci_entrypoint.sh ./scripts/test_coverage.sh ./ ---> c55506b46227 Step 11/11 : CMD ["./ci_entrypoint.sh", "./test_coverage.sh", "pdbg"] ---> Running in bbb3053cb230 Removing intermediate container bbb3053cb230 ---> c6cadbf5ff3f Successfully built c6cadbf5ff3f Successfully tagged gcr.io/cp2k-org-project/img_cp2k-coverage-pdbg-arch-132:gittree-2e4426d-buildargs-4c1b8df Pushing image cp2k-coverage-pdbg... done. #################### Running Image cp2k-coverage-pdbg #################### ========== Fetching Git Commit ========== CommitSHA: 7ad06cad3d52c284d1e7dcb5e3bf493cfa581ac2 CommitTime: 2020-09-22 23:50:13 +0200 CommitAuthor: Ole Schütt CommitSubject: grid: Restore efficient computation of pol array ========== 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 Wed 23 Sep 2020 12:54:56 PM UTC configuration: local_coverage-pdbg regtesting location summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56 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: 7ad06cad3d52c284d1e7dcb5e3bf493cfa581ac2 Commmit SHA of submodule in tools/prettify/fprettify: 2b2801bf91dd651c417c232bb891d407bf81085c Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 7895a7efb7d2f07dc284cece6cc9474297b8dc55 Commmit SHA of submodule in exts/dbcsr: d2dfe6e25efde255f72ac27f542124b69c7af1c2 CommitTime: 2020-09-22 23:50:13 +0200 CommitAuthor: Ole Schütt CommitAuthorEmail: ole.schuett@cp2k.org CommitSubject: grid: Restore efficient computation of pol array --------------------------- 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 115568 115568 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__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-1.15.1/include -I'/opt/cp2k-toolchain/install/SpFFT-0.9.12/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-1.15.1/include -I'/opt/cp2k-toolchain/install/SpFFT-0.9.12/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-2.6.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/plumed-2.6.1/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-1.15.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.15.1/lib' -L'/opt/cp2k-toolchain/install/SpFFT-0.9.12/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/SpFFT-0.9.12/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 -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 3.8.2 ----------------------- External Modules --------------------------------- DBCSR Version: 2.1.0-rc17 (Development Version) ---------------------------- 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-2020-09-23_12-54-56/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 (0x00007ffef4ff6000) libspfft.so.0 => /opt/cp2k-toolchain/install/SpFFT-0.9.12/lib/libspfft.so.0 (0x00007f2a2bed7000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.15.1/lib/libsymspg.so.1 (0x00007f2a2be86000) libhdf5.so.200 => /opt/cp2k-toolchain/install/hdf5-1.12.0/lib/libhdf5.so.200 (0x00007f2a2b990000) libhdf5_hl.so.200 => /opt/cp2k-toolchain/install/hdf5-1.12.0/lib/libhdf5_hl.so.200 (0x00007f2a2b96a000) libgsl.so.25 => /opt/cp2k-toolchain/install/gsl-2.6/lib/libgsl.so.25 (0x00007f2a2b6af000) libgslcblas.so.0 => /opt/cp2k-toolchain/install/gsl-2.6/lib/libgslcblas.so.0 (0x00007f2a2b672000) libplumed.so => /opt/cp2k-toolchain/install/plumed-2.6.1/lib/libplumed.so (0x00007f2a2b669000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007f2a2b65d000) libstdc++.so.6 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libstdc++.so.6 (0x00007f2a2b488000) libz.so.1 => /lib/x86_64-linux-gnu/libz.so.1 (0x00007f2a2b46c000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007f2a2b449000) libfftw3_mpi.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3_mpi.so.3 (0x00007f2a2b433000) libfftw3.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3.so.3 (0x00007f2a2b211000) libfftw3_omp.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3_omp.so.3 (0x00007f2a2b207000) libmpi.so.12 => /opt/cp2k-toolchain/install/mpich-3.3.2/lib/libmpi.so.12 (0x00007f2a2aefe000) libmpicxx.so.12 => /opt/cp2k-toolchain/install/mpich-3.3.2/lib/libmpicxx.so.12 (0x00007f2a2aeda000) libopenblas.so.0 => /opt/cp2k-toolchain/install/openblas-0.3.10/lib/libopenblas.so.0 (0x00007f2a2a35d000) libmpifort.so.12 => /opt/cp2k-toolchain/install/mpich-3.3.2/lib/libmpifort.so.12 (0x00007f2a2a2de000) libgfortran.so.5 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libgfortran.so.5 (0x00007f2a2a025000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007f2a29ed4000) libgomp.so.1 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libgomp.so.1 (0x00007f2a29e93000) libgcc_s.so.1 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libgcc_s.so.1 (0x00007f2a29e79000) libquadmath.so.0 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libquadmath.so.0 (0x00007f2a29e30000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007f2a29c3e000) /lib64/ld-linux-x86-64.so.2 (0x00007f2a2bf0e000) libplumedKernel.so => /opt/cp2k-toolchain/install/plumed-2.6.1/lib/libplumedKernel.so (0x00007f2a2944b000) librt.so.1 => /lib/x86_64-linux-gnu/librt.so.1 (0x00007f2a29440000) -------------------------------------------------------------------------- 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 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-2020-09-23_12-54-56/test/UNIT/parallel_rng_types_unittest (1 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/UNIT/parallel_rng_types_unittest (1 of 265) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/test/UNIT/libcp2k_unittest (2 of 265) Starting unit test in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/test/UNIT/grid_collocate_unittest (3 of 265) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-corr_dipm (4 of 265) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-admm-gapw (5 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/UNIT/grid_collocate_unittest grid_collocate_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/UNIT/grid_collocate_unittest (3 of 265) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-rs-dhft (6 of 265) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-sos-mp2-lr (7 of 265) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-rpa-lr (8 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/UNIT/libcp2k_unittest (2 of 265) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-mp2-lr (9 of 265) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-xastdp (10 of 265) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-negf (11 of 265) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-negf-fft (12 of 265) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-ri-rpa-axk (13 of 265) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-ri-rpa-rse (14 of 265) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-cdft-hirshfeld-2 (15 of 265) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-cdft-hirshfeld (16 of 265) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/SIRIUS/regtest-1 (17 of 265) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-embed (18 of 265) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-pod (19 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615063 OK ( 4.96 sec) He+-noconstraint.inp -2.05007934458370 OK ( 0.91 sec) H-noconstraint.inp -0.45734465780295 OK ( 1.07 sec) HeH-cdft-1.inp 1.135281643193 OK ( 1.09 sec) HeH-cdft-2.inp 1.681172869381 OK ( 1.00 sec) HeH-cdft-3.inp 1.197176182555 OK ( 1.32 sec) HeH-cdft-4.inp 1.567706385507 OK ( 1.12 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-cdft-hirshfeld (16 of 265) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-debug-1 (20 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-cdft-hirshfeld-2 HeH-noconstraint.inp -3.01067446615063 OK ( 4.75 sec) HeH-cdft-state-1.inp 0.161058337229 OK ( 2.95 sec) HeH-cdft-state-2.inp 1.849710970125 OK ( 6.34 sec) HeH-mixed-cdft-1.inp 204.357138289223 OK ( 1.77 sec) HeH-mixed-cdft-2.inp 154.149819064057 OK ( 1.74 sec) HeH-mixed-cdft-3.inp -2.80477609770115 OK ( 1.74 sec) HeH-mixed-cdft-8.inp 204.357138289223 OK ( 1.14 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-cdft-hirshfeld-2 (15 of 265) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-debug-2 (21 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -6.235769997144219 OK ( 12.68 sec) H2O-srLDAlrMP2.inp -14.953293495364441 OK ( 13.81 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-rs-dhft (6 of 265) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-debug-3 (22 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757774930 OK ( 24.16 sec) Cubic_RPA_RSE_H2.inp -1.174785704119250 OK ( 5.72 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-ri-rpa-rse (14 of 265) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-cdft-diag (23 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.861102330660483 OK ( 20.92 sec) H2O-sos-mp2-lr.inp -16.861066997406589 OK ( 18.58 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-sos-mp2-lr (7 of 265) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/xTB/regtest-1 (24 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507411404353 OK ( 24.03 sec) RPA_AXK_H2O_svd.inp -17.230359328492224 OK ( 23.50 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-ri-rpa-axk (13 of 265) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/xTB/regtest-2 (25 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 12.13 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 39.03 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-corr_dipm (4 of 265) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/xTB/regtest-3 (26 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373261906 OK ( 17.17 sec) H2O-mp2-gpw-lr.inp -16.964068900722367 OK ( 9.30 sec) H2O-ri-mp2-lr.inp -16.861821881784472 OK ( 14.40 sec) H2O-ri-mp2-lr-mme.inp -16.856287095031789 OK ( 24.09 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-mp2-lr (9 of 265) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/xTB/regtest-4 (27 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.847828959621239 OK ( 16.60 sec) H2O-ri-rpa-lr-mme.inp -16.851159582017395 OK ( 7.25 sec) H2O-rpa-axk-lr.inp -16.840956522820569 OK ( 17.93 sec) H2O-rpa-cubic-lr.inp -16.867724875642423 OK ( 19.72 sec) H2O-rpa-cubic-lr-mme.inp -16.857667482752447 OK ( 8.62 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-rpa-lr (8 of 265) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/xTB/regtest-5 (28 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-negf li_chain.inp - OK ( 102.45 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-negf (11 of 265) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/xTB/regtest-debug (29 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327501148 OK ( 3.62 sec) H2O-32-xtb-ls-2.inp -46.150675466617479 OK ( 1.03 sec) H2O-32-xtb-ls-3.inp -92.315985244652168 OK ( 1.22 sec) H2O-32-xtb-ls-4.inp -92.315984055047480 OK ( 1.82 sec) H2O-32-xtb-ls-5.inp -92.315984900840050 OK ( 1.81 sec) H2O-32-xtb-ls-6.inp -92.315984055047480 OK ( 1.79 sec) H2O-32-xtb-ls-7.inp -92.315984880279359 OK ( 1.79 sec) H2O-32-xtb-ls-8.inp -92.315984903564399 OK ( 1.76 sec) H2O-xtb-tc2-1.inp -92.315984177510842 OK ( 1.76 sec) H2O-xtb-tc2-2.inp -92.315984177511353 OK ( 1.85 sec) H2O-32-xtb-trs4.inp -46.150675498649136 OK ( 0.93 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498649136 OK ( 0.99 sec) h2o_vib.inp 1465.664690 OK ( 4.01 sec) tmol.inp -41.908538858132438 OK ( 1.24 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/xTB/regtest-4 (27 of 265) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-almo-strong (30 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 122.86 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-negf-fft (12 of 265) done in 124.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-elpa-2 (31 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-elpa-2 H2O-elpa-redistribute.inp -16.973327966484160 OK ( 0.89 sec) H2O-elpa-redistribute-forced.inp -16.973327966484160 OK ( 0.90 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-elpa-2 (31 of 265) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-cdft-5 (32 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/xTB/regtest-debug ch2o_t01.inp 0.108915750509E+01 OK ( 0.85 sec) ch2o_t02.inp 0.108915750509E+01 OK ( 0.76 sec) ch2o_t03.inp 0.114591982142E+01 OK ( 3.37 sec) ch2o_t04.inp 0.109829662200E+01 OK ( 12.38 sec) ch2o_t05.inp 0.226843652140E+02 OK ( 0.95 sec) ch2o_t06.inp 0.230117849452E+02 OK ( 3.35 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/xTB/regtest-debug (29 of 265) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Pimd/regtest-1 (33 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/SIRIUS/regtest-1 Au.inp -147.225566682675606 OK ( 27.38 sec) Fe.inp -253.637351900908982 OK ( 16.58 sec) Fe_dos.inp -253.637351900908982 OK ( 17.01 sec) He-full-potential.inp -2.834735418133360 OK ( 54.99 sec) SrVO.inp -156.376729567113472 OK ( 27.72 sec) LiF.inp -36.658529534327926 OK ( 6.05 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/SIRIUS/regtest-1 (17 of 265) done in 155.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Pimd/regtest-2 (34 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/xTB/regtest-3 NdF3.inp -16.30904020314353 OK ( 0.37 sec) h2o_rtp.inp -5.76549019124211 OK ( 14.28 sec) h2o_emd.inp -5.76683221354590 OK ( 8.48 sec) si8_wan.inp -14.36403406802527 OK ( 5.23 sec) si_kp.inp -14.75266668155253 OK ( 8.95 sec) tmol.inp -41.90853885813242 OK ( 1.61 sec) ch2o.inp -7.84456570305607 OK ( 0.39 sec) ch2o_print.inp -7.84456570305607 OK ( 0.61 sec) ch2o_cube.inp -7.84456570305607 OK ( 3.69 sec) ch2o_dens.inp -7.84456570305607 OK ( 3.55 sec) ch2o_loc.inp -13.55045387785824 OK ( 2.73 sec) ch2o_mos.inp -7.84456570305607 OK ( 1.52 sec) si_print.inp -14.75266668154357 OK ( 7.95 sec) si_band.inp -14.75266668154357 OK ( 7.26 sec) H2O-geo-pdos.inp -5.76984102056605 OK ( 0.51 sec) graphite-stm.inp -7.91352193418849 OK ( 27.17 sec) si_dos.inp -14.75266668154357 OK ( 7.05 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/xTB/regtest-3 (26 of 265) done in 113.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-mp2-grad (35 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010501961 OK ( 3.54 sec) H2O-field-gopt-lsd.inp -5.76960970095198 OK ( 6.61 sec) H2O-field.inp - OK ( 28.94 sec) H2O-field-lsd.inp -5.76948986131183 OK ( 1.66 sec) HF-field.inp -5.62817044142138 OK ( 3.66 sec) HF-field-gopt.inp -5.66007154675235 OK ( 2.10 sec) HF-field-debug.inp - OK ( 22.29 sec) HF-dfilter-debug.inp - OK ( 12.71 sec) HF-dfield-gopt.inp -5.66113975866154 OK ( 4.96 sec) HF-dfield.inp -5.66099020966660 OK ( 1.72 sec) HF-dfield-debug.inp - OK ( 11.54 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.27 sec) HF-loc-field-gopt.inp -5.66976248345445 OK ( 3.00 sec) HF-loc-field-debug.inp - OK ( 3.31 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/xTB/regtest-2 (25 of 265) done in 116.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-kp-2 (36 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102486 OK ( 2.22 sec) He2H-cdft-state-1a.inp 1.594524947125 OK ( 5.01 sec) He2H-cdft-state-1b.inp 0.515235783268 OK ( 10.58 sec) He2H-cdft-state-2a.inp 1.994632273685 OK ( 9.36 sec) He2H-cdft-state-2b.inp 1.852668458844 OK ( 4.55 sec) He2H-mixed-cdft-1.inp -6.84813719587878 OK ( 3.42 sec) He2H-mixed-cdft-2.inp -7.90368524013783 OK ( 3.21 sec) He2H-mixed-cdft-3.inp -5.78009324694170 OK ( 2.75 sec) He2H-mixed-cdft-4.inp -6.73674733859518 OK ( 14.14 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-cdft-5 (32 of 265) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-pao-2 (37 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-debug-3 h2o_pbe0.inp 0.157066941183E+02 OK ( 77.42 sec) h2o_pbe0_admm.inp 0.159060491448E+02 OK ( 84.41 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-debug-3 (22 of 265) done in 164.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-tddfpt-2 (38 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 2.38 sec) ch2o_geo.inp -7.84652942485170 OK ( 0.64 sec) ch2o_lsd.inp -7.19650182424155 OK ( 4.40 sec) ch2o_smear.inp -7.19650182424155 OK ( 3.81 sec) tmol.inp -41.90853885813242 OK ( 1.28 sec) h2.inp -1.03458111733093 OK ( 0.76 sec) h2_kab.inp -0.99816595710837 OK ( 0.81 sec) h2o-md.inp -185.14802701162782 OK ( 25.43 sec) h2o_str.inp -5.76547341028038 OK ( 8.86 sec) h2o-atprop.inp -185.16704903779492 OK ( 29.67 sec) h2o-atprop0.inp -187.45499307089003 OK ( 4.41 sec) si_geo.inp -14.55678348978411 OK ( 8.46 sec) si_kp.inp -14.75431646565681 OK ( 87.83 sec) h2o_dimer.inp -11.54506384130838 OK ( 2.62 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/xTB/regtest-1 (24 of 265) done in 192.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-tddfpt-3 (39 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846773 OK ( 5.05 sec) He2-cdft-diag-1.inp -4.526329437291767 OK ( 5.31 sec) He2-cdft-diag-2.inp -4.526329530761114 OK ( 5.68 sec) He2-mixed-cdft-diag-1.inp 444.493157682010 OK ( 2.75 sec) He2-mixed-cdft-diag-2.inp 0.120864933677 OK ( 2.75 sec) He2-mixed-cdft-diag-3.inp 444.493471275987 OK ( 2.73 sec) He2-mixed-cdft-diag-5.inp 444.493471275987 OK ( 2.76 sec) He2-mixed-cdft-diag-6.inp 34.273313989932 OK ( 2.78 sec) He2-mixed-cdft-diag-7.inp 535.869873289157 OK ( 2.78 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112154601 OK ( 4.77 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417304771 OK ( 4.88 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790166569 OK ( 2.90 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520603 OK ( 33.59 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492639 OK ( 30.89 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075431887 OK ( 42.74 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550178487 OK ( 38.46 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401423 OK ( 19.59 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-cdft-diag (23 of 265) done in 223.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-p-efield (40 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-almo-strong atomic-water.inp -33.939454720717727 OK ( 45.41 sec) bn.inp -50.599959228811841 OK ( 63.25 sec) BNH2-sheet.inp -13.641848377424139 OK ( 38.18 sec) FH-chain.strong.inp -98.638850796748216 OK ( 10.63 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-almo-strong (30 of 265) done in 161.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-mp2-stress (41 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596212948 OK ( 29.86 sec) hellium-pbe-4A.inp -4.96152027219929 OK ( 56.38 sec) hellium-pbe-5A.inp -4.96149931118521 OK ( 44.30 sec) ethylene-pbe-4A.inp -26.56120428945597 OK ( 37.12 sec) furane-pbe-4A.inp -80.83277823390867 OK ( 102.55 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-pod (19 of 265) done in 274.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-ri-rpa (42 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636671E+00 OK ( 27.76 sec) h2o_polar.inp 0.164538039002E+02 OK ( 36.71 sec) h2o_pdip.inp 0.961018561811E+00 OK ( 21.32 sec) h2o_periodic.inp 0.139741440658E+02 OK ( 27.10 sec) h2o_gga.inp 0.163373158129E+02 OK ( 73.51 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 86.12 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-debug-1 (20 of 265) done in 278.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-kg (43 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071193 OK ( 82.51 sec) ice.inp -46.31849039724638 OK ( 24.79 sec) ice2.inp -46.30633640910413 OK ( 65.45 sec) Ru_geo.inp -7.01246011344155 OK ( 54.92 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/xTB/regtest-5 (28 of 265) done in 231.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-ec (44 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.34857884918413 OK ( 23.44 sec) CH3-BP-MO_NO_DIAG.inp -7.34857884918412 OK ( 25.62 sec) CH3-BP-CAUCHY.inp -7.34857884918413 OK ( 25.09 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244367959306 OK ( 14.57 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.50560527586201 OK ( 22.37 sec) H2O-ADMMP-OPTX.inp -16.84585714177485 OK ( 8.72 sec) O2-triplet-ADMMS.inp -31.32005439246149 OK ( 58.99 sec) MD-1.inp -8.05212222523886 OK ( 56.20 sec) H2-geo-ALL.inp -1.15560300364872 OK ( 28.89 sec) MD-2-ALL.inp -8.05318571872185 OK ( 42.72 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-admm-gapw (5 of 265) done in 314.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-gpw-4 (45 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.875010 OK ( 14.29 sec) Ne-LDA-e_range.inp 829.640328 OK ( 4.36 sec) H2O-B3LYP-full.inp 519.822873 OK ( 16.91 sec) H2O-B3LYP-full-restart.inp - OK ( 2.29 sec) CO-PBE0.inp 519.471902 OK ( 11.35 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 22.50 sec) H2O-32-ot_solver.inp 500.422869 OK ( 63.24 sec) Ne-pbc-truncated.inp 890.773794 OK ( 8.14 sec) Ne-pbc-truncated-tc_metric.inp 890.780820 OK ( 10.53 sec) Ne-pbc-shortrange.inp 890.494623 OK ( 7.25 sec) Ne-pbc-shortrange-sr_metric.inp 890.495800 OK ( 9.80 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.501870 OK ( 9.86 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 47.45 sec) CH3-PBE-uks.inp 265.243341 OK ( 57.30 sec) Ar-HF-2p-SOC-rcs.inp 261.348884 OK ( 7.89 sec) Ar-HF-2p-SOC-os.inp 261.347343 OK ( 9.80 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-xastdp (10 of 265) done in 314.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-gpw-8 (46 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-debug-2 h2o_lri.inp 0.216331288075E+02 OK ( 80.98 sec) h2o_pade_fd.inp 0.164539007391E+02 OK ( 81.64 sec) h2o_hfx.inp 0.155040875038E+02 OK ( 35.83 sec) h2o_hfx_admm.inp 0.151709407272E+02 OK ( 96.11 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-debug-2 (21 of 265) done in 298.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-gpw-2-3 (47 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.182932E+00 OK ( 29.25 sec) ch2o_t2.inp 0.241502E+00 OK ( 38.69 sec) ch2o_t3.inp 0.182932E+00 OK ( 23.78 sec) ch2o_t4.inp 0.241502E+00 OK ( 16.90 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-tddfpt-3 (39 of 265) done in 112.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-sccs-3 (48 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-mp2-stress H2O_stress_an.inp -5.25550162E-01 OK ( 9.28 sec) H2O_stress_numdiag_mme.inp 7.69447587E-02 OK ( 13.45 sec) H2_stress_num.inp -3.92969741E+00 OK ( 26.35 sec) H2_stress_num_mme.inp -1.10026731E+00 OK ( 13.02 sec) CH3_stress_an.inp 1.66383005E+01 OK ( 24.56 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-mp2-stress (41 of 265) done in 91.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-gpw-5 (49 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766973106032701 OK ( 35.47 sec) H2O_grad_gpw.inp -16.990049611259487 OK ( 34.66 sec) H2_H2_no_freeHFX.inp -2.307711033963814 OK ( 14.14 sec) O2_dyn.inp -31.519148246528523 OK ( 14.62 sec) O2_dyn_mme.inp 0.50585576 OK ( 40.42 sec) CH_dyn_screen.inp -5.700371305132054 OK ( 23.26 sec) MOM_MP2_geoopt.inp -13.969020191245118 OK ( 27.77 sec) H2O_MD_mme.inp -17.056807611793431 OK ( 27.17 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-mp2-grad (35 of 265) done in 223.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-hfx (50 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665380049029 OK ( 26.68 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239110436 OK ( 33.24 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-sccs-3 (48 of 265) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-hfx-2 (51 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759379992 OK ( 2.29 sec) H2O-sl.inp -16.68704759379985 OK ( 3.25 sec) H2O-lsd-c.inp -16.68704759379991 OK ( 2.71 sec) H2O-lsd-sl.inp -16.68704759379985 OK ( 3.79 sec) H2O-lsd-c_ic.inp -16.68704759379991 OK ( 2.57 sec) H2O-lsd-sl_ic.inp -16.68704759379985 OK ( 3.53 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-hfx-2 (51 of 265) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-7-1 (52 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221375799 OK ( 16.19 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849243806 OK ( 13.87 sec) RI_RPA_CH3.inp -7.415612316027774 OK ( 21.81 sec) RI_RPA_H2O_SYRK.inp -17.145691221375799 OK ( 16.20 sec) RI_RPA_minimax_H_atom.inp -0.510122901484644 OK ( 8.24 sec) RI_RPA_H2O_minimax.inp -17.145691263470997 OK ( 16.52 sec) RI_RPA_H2O_PBE0.inp -17.122863632433308 OK ( 16.64 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055344 OK ( 21.32 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463743799 OK ( 8.98 sec) RI_RPA_H2O_svd.inp -17.145632690184602 OK ( 16.22 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315845472 OK ( 13.56 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-ri-rpa (42 of 265) done in 178.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-mom-2 (53 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190562E-003 OK ( 50.01 sec) water-micro-helium-therminit.inp 1.0713749938279218E-003 OK ( 51.54 sec) w512_pint_nose.inp 9.5780711530210212 OK ( 3.54 sec) w512_pint_gle.inp -3.5646497002020774 OK ( 5.24 sec) w512_pint_pile.inp 3.1079980573539614 OK ( 6.97 sec) w512_pint_piglet.inp 218.99114652708909 OK ( 39.09 sec) w512_pint_qtb_fp0.inp 3.1097152626523572 OK ( 8.63 sec) w512_pint_qtb_fp1.inp 3.1102704018032385 OK ( 9.12 sec) w512_pint_qtb_fp1-1.restart 8.5170440538047920 OK ( 9.95 sec) centroid_velocity_init.inp 0.32999751991202325 OK ( 0.73 sec) he32_density.inp -2.1415575929544138E-005 OK ( 10.66 sec) he32_only_worm.inp 3.2848032583585626E-004 OK ( 31.06 sec) he32_only_worm_restart.inp 3.1056893819001900E-004 OK ( 11.99 sec) water-in-helium-worm.inp -4.2435303435780906E-004 OK ( 30.15 sec) water-in-helium-striding.inp 9.2149634888323367E-002 OK ( 30.47 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Pimd/regtest-2 (34 of 265) done in 332.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-gw (54 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-kg H2_MD.inp -3.154885233985488 OK ( 33.03 sec) H2_MD-2.inp -3.154887620705641 OK ( 25.67 sec) H2_MD-3.inp -2.128219412034334 OK ( 16.15 sec) H2-libxc.inp -3.045353063882919 OK ( 1.69 sec) H2-libxc-ot.inp -3.045353063674084 OK ( 6.65 sec) H2-libxc-diag.inp -3.045353063886823 OK ( 3.58 sec) geo-phase-1.inp -2.229629926392848 OK ( 39.80 sec) geo-phase-2.inp - OK ( 0.30 sec) H2_KG-1.inp -3.085715087444322 OK ( 2.05 sec) H2_KG-2.inp -3.226998415014432 OK ( 7.64 sec) H2_H2O-xcLC.inp -18.143825548681029 OK ( 4.03 sec) H2_H2O-xcLLP.inp -18.143534965542113 OK ( 3.17 sec) H2_H2O-xcPW86.inp -18.143043341041874 OK ( 3.55 sec) H2_H2O-xcPW91.inp -18.142668217740255 OK ( 4.19 sec) H2_H2O-xcT92.inp -18.143724635395149 OK ( 3.86 sec) H2_H2O_ks.inp -18.130229623675440 OK ( 11.73 sec) H2_H2O_lsks.inp -18.130225855669231 OK ( 10.12 sec) H2-none.inp -3.359680077533121 OK ( 5.91 sec) H2_H2O-vdW.inp -18.149003391709421 OK ( 3.72 sec) H2_H2O-lri.inp 0.00011458 OK ( 17.07 sec) H2_H2O-kglri.inp -18.315742986577451 OK ( 18.51 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-kg (43 of 265) done in 236.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-rel (55 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718063E-002 OK ( 0.28 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629521E-002 OK ( 0.36 sec) h2o_pint_qs_nve.inp -17.137404051037048 OK ( 29.06 sec) h2o_pint_qs_nose.inp -17.129537082566621 OK ( 29.91 sec) h2o_pint_qs_nose_restart.inp -17.129536882732680 OK ( 30.31 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 ( 0.26 sec) he32_only.inp -2.1415575929544138E-005 OK ( 59.77 sec) he32_only_restart.inp -1.4377236656991880E-005 OK ( 58.02 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 58.22 sec) water-in-helium-restart.inp 1.0716120146125484E-003 OK ( 55.48 sec) water-in-helium-lastforce.inp 1.0708166830830854E-003 OK ( 54.50 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Pimd/regtest-1 (33 of 265) done in 430.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-admm-qps (56 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.132381008153569 OK ( 4.80 sec) H2_H2O_ec.inp -18.464108628179286 OK ( 12.66 sec) H2_H2O_ecprim.inp -18.407102543305843 OK ( 8.06 sec) 2H2O_ecmao.inp -34.083890171069811 OK ( 25.86 sec) 2H2O_ecmao2.inp -34.502458683219672 OK ( 167.34 sec) H2O_ec.inp -17.262953794247274 OK ( 5.66 sec) HF_ec_dipole.inp -24.891706036835355 OK ( 14.02 sec) HF_ec_field.inp -24.890870603139483 OK ( 14.30 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-ec (44 of 265) done in 259.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-sccs-1 (57 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092199812564004 OK ( 6.16 sec) G0W0_H2O_PBE0_ADMM.inp -17.094819020855198 OK ( 8.36 sec) evGW_H2O_PBE.inp -17.052437673827772 OK ( 7.41 sec) evGW_H2O_PBE_Fermi_level_offset.inp -17.102203855193249 OK ( 16.67 sec) evGW_OH_PBE.inp -16.414920515679519 OK ( 11.00 sec) evGW_H2O_PBE_RI_HFX.inp -13.112474185050491 OK ( 6.20 sec) G0W0_H2O_PBE_periodic.inp -17.144843116459363 OK ( 35.69 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 5.21 sec) evGW_OH_PBE_svd.inp -16.452864482246774 OK ( 10.96 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.176028671327048 OK ( 6.32 sec) scGW0_H2O_PBE.inp -17.118441200805233 OK ( 6.91 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-gw (54 of 265) done in 129.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-kp-1 (58 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.85329 OK ( 51.80 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21230 OK ( 48.53 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.90427 OK ( 95.30 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.18878 OK ( 78.62 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87145 OK ( 59.03 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.87063 OK ( 46.44 sec) no_pbe_uks_d_tddfpt.inp 0.26787 OK ( 39.63 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-tddfpt-2 (38 of 265) done in 425.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-kp-3 (59 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913408546 OK ( 27.87 sec) H2O_sccs_td_cd5_fg.inp -17.23638536606963 OK ( 33.52 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-sccs-1 (57 of 265) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-slab (60 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812328100 OK ( 3.39 sec) H2O_pao_exp.inp -17.202700832967238 OK ( 23.12 sec) H2O_pao_fock.inp -17.202700809207649 OK ( 50.88 sec) H2O_pao_rotinv.inp -17.202692125220928 OK ( 117.57 sec) H2O_pao_eq_prim.inp -17.202700829853733 OK ( 1.68 sec) H2O_pao_gth.inp -17.202684748185327 OK ( 49.60 sec) H2O_pao_exp_cluster.inp -17.202700830166112 OK ( 1.93 sec) H2O_pao_exp_cluster_sp.inp -17.202700953006481 OK ( 1.69 sec) H2O_pao_exp_sp.inp -17.202699844452859 OK ( 1.66 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 48.36 sec) H2O_pao_exp_hybrid.inp -17.202700830086066 OK ( 9.99 sec) H2O_pao_fock_hybrid.inp -17.202700806800507 OK ( 16.07 sec) H2O_pao_rotinv_hybrid.inp -17.202694073889617 OK ( 42.77 sec) H2O_pao_gth_hybrid.inp -17.202681595946515 OK ( 5.63 sec) H2O_ref2.inp -17.202822380855650 OK ( 3.78 sec) H2O_pao_rotinv_restart.inp -17.202811345519581 OK ( 3.67 sec) H2O_pao_check_grad.inp - OK ( 24.88 sec) H2O_pao_mixing.inp -17.204697953018297 OK ( 34.48 sec) H2O_pao_minimal.inp -17.140031230470612 OK ( 5.02 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-pao-2 (37 of 265) done in 459.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/ATOM/regtest-pseudo (61 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 4.22 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 3.97 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 3.88 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 6.13 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 6.00 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 4.24 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 4.58 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 4.66 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.23 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.65 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.79 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 1.84 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.38 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 1.74 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 2.00 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 1.79 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 4.20 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 3.98 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 4.42 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 4.32 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 4.61 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 4.49 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 7.38 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 4.12 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 4.16 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 4.08 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 4.25 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 4.20 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 4.41 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 4.28 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 4.65 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 4.54 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 4.29 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 4.67 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 4.53 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 9.62 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 9.76 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 10.27 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 10.46 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 8.38 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 19.56 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 7.34 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 7.12 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 2.56 sec) UO2-4x4x4-core-shell-debug.inp 0.0000024837 OK ( 4.74 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 2.65 sec) UO2-4x4x4-autofit.inp -948.240950199941381 OK ( 3.14 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.37 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.68 sec) UO2-2x2x2-coord-0.inp -77.461096471996356 OK ( 0.35 sec) UO2-2x2x2-coord-1.inp -77.461096471996356 OK ( 0.37 sec) UO2-2x2x2-coord-2.inp -77.461096471996385 OK ( 0.38 sec) UO2-2x2x2-coord-3.inp -77.461096471996242 OK ( 0.48 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482422874 OK ( 0.40 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-7-1 (52 of 265) done in 267.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/DFTB/regtest-scc (62 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24953726499793 OK ( 42.05 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94460291505699 OK ( 42.96 sec) h2o_pbe0_admm-none_mom_s2.inp -16.85700206146384 OK ( 54.56 sec) h2o_pbe0_admm-none_t1.inp -16.95601021349953 OK ( 70.83 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87732775153635 OK ( 62.58 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-mom-2 (53 of 265) done in 277.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/DFTB/regtest-scc-2 (63 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535886801 OK ( 3.16 sec) H2O-6.inp -17.14603641519601 OK ( 1.17 sec) H2-geo-1.inp -0.58531808516488 OK ( 3.83 sec) H2-geo-2.inp -1.12365243716354 OK ( 11.73 sec) H2-geo-3.inp -1.12364549811055 OK ( 10.31 sec) H2-geo-4.inp -1.09108573600839 OK ( 30.61 sec) H2-geo-5.inp -1.15154865139820 OK ( 48.12 sec) Cu.inp -64.51883502594850 OK ( 4.44 sec) H2O-debug-1.inp -8.12084591824420 OK ( 13.56 sec) H2O-debug-2.inp -16.00183627257293 OK ( 4.76 sec) H2O-debug-3.inp -15.74262975093194 OK ( 2.61 sec) H2O-debug-4.inp -15.74262975093194 OK ( 2.70 sec) H2O-debug-5.inp -0.535129866071E+00 OK ( 14.34 sec) H2O-debug-6.inp -0.535125994126E+00 OK ( 25.94 sec) H2O-debug-7.inp -34.01122049555151 OK ( 24.72 sec) C2H4-meta.inp -14.34735860769572 OK ( 3.30 sec) test-pdb.inp -115.77996962538711 OK ( 8.72 sec) H2O+SC.inp - OK ( 5.64 sec) spin_restraint.inp -4.63868802466979 OK ( 6.77 sec) H2O-meta_g.inp -17.16168353866057 OK ( 17.38 sec) H2O-meta_hydro.inp -77.65379785769791 OK ( 19.62 sec) H2O-7.inp -17.14737299451046 OK ( 4.92 sec) H2O_wavelet_free.inp -16.59417144640913 OK ( 3.38 sec) H2O_wavelet_free2.inp -16.58217277110848 OK ( 3.40 sec) H2O_wavelet_XZ.inp -16.58705134722981 OK ( 3.00 sec) NO2-EFG-1.inp 0.2895206349753252E+00 OK ( 3.00 sec) H2O-8.inp -16.99998002341538 OK ( 2.31 sec) H2O-9.inp -17.16151288984431 OK ( 14.62 sec) H.inp -0.40345508311902 OK ( 3.57 sec) basis_none_1.inp -17.10569678759898 OK ( 28.16 sec) basis_none_2.inp -17.11076726695871 OK ( 20.82 sec) cell-1.inp -21.0495583581 OK ( 2.33 sec) cell-2.inp -21.0496558677 OK ( 1.95 sec) He3_multi_ddapc.inp -7.33496694452028 OK ( 4.09 sec) N.inp -9.66927782045850 OK ( 2.26 sec) N_notfixedMM.inp -9.66080047890003 OK ( 2.19 sec) h2o-otdiag.inp -17.09951347030756 OK ( 6.48 sec) h2o-diag.inp -16.10105776251689 OK ( 1.20 sec) h2o-diag-sub.inp -17.10796281427773 OK ( 2.70 sec) h2o-otdiag-lsd.inp -12.43939517338377 OK ( 6.96 sec) H2O-extpot.inp -17.140002715569086 OK ( 11.03 sec) H-extpot.inp 0.367583149161542 OK ( 2.81 sec) H2O-analytic_vee.inp -17.165089831917278 OK ( 12.17 sec) H2O-read_cube.inp -17.165069594406706 OK ( 7.86 sec) 2H2O_meta_welltemp.inp -34.16302155139624 OK ( 9.13 sec) ND3_meta_welltemp.inp -11.80921591725154 OK ( 5.11 sec) H2O-gapw.inp -17.13880431623734 OK ( 6.41 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-gpw-4 (45 of 265) done in 466.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/DFTB/regtest-debug (64 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/DFTB/regtest-debug ch2o_t01.inp 0.712276774819E+00 OK ( 0.60 sec) ch2o_t02.inp 0.712276774819E+00 OK ( 0.65 sec) ch2o_t03.inp 0.755534217819E+00 OK ( 1.13 sec) ch2o_t04.inp 0.718756134707E+00 OK ( 1.02 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/DFTB/regtest-debug (64 of 265) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-gpw-3 (65 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636360939191 OK ( 90.52 sec) H2O_H2_pbe_mp2.inp -18.317851232517487 OK ( 87.09 sec) H2O_H2_pbe_rpa_restart.inp -18.361085678186775 OK ( 16.75 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805932138 OK ( 107.17 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711869 OK ( 22.21 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558136 OK ( 21.20 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244821 OK ( 46.51 sec) H2O_H2_pbe_grid.inp -18.324624974105063 OK ( 81.93 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387244 OK ( 19.69 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378161 OK ( 17.76 sec) H_H_given_embed.inp -0.490806789474779 OK ( 6.72 sec) H2O_H2_pbe_baerends_uks.inp -18.324676017163686 OK ( 153.58 sec) H2O_H2_pbe_FAB.inp -18.382658542702984 OK ( 103.03 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-embed (18 of 265) done in 784.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-ot (66 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-kp-3 cc1.inp -45.38964266770511 OK ( 172.03 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-kp-3 (59 of 265) done in 174.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-gpw-1 (67 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764182 OK ( 11.72 sec) hcn_ts_r.inp 0.0841824084 OK ( 11.82 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 9.94 sec) hcn_ts_fix_e.inp -0.0641024813 OK ( 24.16 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 23.90 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 23.96 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 24.47 sec) hcn_md.inp -16.50121471895419 OK ( 16.22 sec) hcn_meta_coord.inp -16.65113632013790 OK ( 17.86 sec) hcn_meta_chaincoord.inp -16.64019903493719 OK ( 17.83 sec) hcn_meta_chaincoord_kind.inp -16.64019903493719 OK ( 17.32 sec) H2O_meta_pop.inp -17.15519748758707 OK ( 22.51 sec) H2O_meta_langevin.inp -17.16840570333935 OK ( 27.56 sec) Au13ico_mtd.inp -433.32355790140701 OK ( 83.71 sec) Au12_rmsd_AB_mtd.inp -397.79481882157410 OK ( 55.78 sec) Au12_rmsd_A_mtd.inp -397.77606915975338 OK ( 59.11 sec) H2O-tpss_lsd.inp -34.34058398103668 OK ( 22.52 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-gpw-2-3 (47 of 265) done in 482.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-ps-implicit-2-1 (68 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420860795 OK ( 6.43 sec) H2O-field-gopt-lsd.inp -16.84348812829872 OK ( 12.17 sec) H2O-field.inp -15.90320150373304 OK ( 1.82 sec) H2O-field-lsd.inp -15.92914916395202 OK ( 3.06 sec) HF-field.inp -24.70767796237120 OK ( 22.08 sec) HF-field-gopt.inp -24.70292863028930 OK ( 60.22 sec) HF-field-debug.inp - OK ( 113.17 sec) HF-dfilter-debug.inp - OK ( 43.86 sec) HF-dfield-gopt.inp -24.70417205608738 OK ( 45.60 sec) HF-dfield.inp -24.70404339826421 OK ( 22.76 sec) HF-dfield-debug.inp - OK ( 70.60 sec) HF-loc-field.inp -24.70412191165749 OK ( 25.27 sec) HF-loc-field-gopt.inp -24.72100063320906 OK ( 72.45 sec) HF-loc-field-debug.inp - OK ( 55.88 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-p-efield (40 of 265) done in 566.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-rtp-3 (69 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089178 OK ( 4.83 sec) H2O-hfx-2.inp -75.88215405089180 OK ( 5.39 sec) H2O-hfx-3.inp -75.90339016479562 OK ( 5.28 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 18.34 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 14.68 sec) H2O_pw.inp -3.7204188635 OK ( 8.26 sec) H2O_pw_a.inp -3.7270114713 OK ( 7.49 sec) H2O_pw_b.inp -1.9046706475 OK ( 7.41 sec) 4H2O-disk.inp -301.75610704461627 OK ( 21.96 sec) 4H2O-mix-disk-ram.inp -301.75610704461627 OK ( 21.18 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704461627 OK ( 48.97 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 54.35 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 36.13 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 37.59 sec) H2O-hfx-atprop.inp -16.95511512921416 OK ( 5.22 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 29.53 sec) H2O-hfx-ls-rtp.inp -16.83980778496807 OK ( 13.00 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496808 OK ( 13.76 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 30.34 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 37.70 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-hfx (50 of 265) done in 436.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-dft-vdw-corr-3 (70 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28412117 OK ( 1.09 sec) si8_broy_stm.inp -30.92831595126392 OK ( 15.09 sec) si8_broy_wc.inp 1902.3460696537 OK ( 10.71 sec) si8_broy_wc_crazy.inp 149.4749285591 OK ( 12.98 sec) si8_broy_wc_crazy_ene.inp 154.1072048800 OK ( 12.92 sec) si8_broy_dav_t300.inp -30.97124289407681 OK ( 20.45 sec) si8_broy_dav_t300_r.inp -31.06536104796949 OK ( 29.90 sec) si8_broy_dav_t5000_r.inp -31.15851464152855 OK ( 20.72 sec) si8_broy_dav_t300_lsd.inp -30.97300207097164 OK ( 39.58 sec) si8_broy_std_md.inp -31.06548770703467 OK ( 54.22 sec) si8_broy_dav_md.inp -31.07283550686728 OK ( 54.22 sec) si8_broy_davsparse_md.inp -31.06607603274057 OK ( 52.99 sec) si8_broy_ch.inp -30.95911274385518 OK ( 40.15 sec) mao_1.inp -34.30168601758744 OK ( 26.59 sec) mao_2.inp -34.30168601758744 OK ( 26.54 sec) mao_3.inp -34.30168601758744 OK ( 27.00 sec) mao_4.inp -16.76483187199734 OK ( 26.46 sec) mao_5.inp -17.15424637321076 OK ( 7.40 sec) local_energy.inp -34.30165995965538 OK ( 10.19 sec) local_stress.inp -31.06560242697213 OK ( 59.36 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-gpw-8 (46 of 265) done in 562.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-opt (71 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083589265 OK ( 25.30 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083460365 OK ( 100.20 sec) H2O-ADMMP-OPTX.inp -16.85527517093382 OK ( 7.87 sec) H2O-ADMMS.inp -16.85334183947312 OK ( 9.10 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905324 OK ( 63.42 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257299 OK ( 83.47 sec) O2-triplett-ADMMS.inp -31.21968910719572 OK ( 16.01 sec) H2O-ADMMS-OPTX.inp -16.85655784132826 OK ( 8.98 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-admm-qps (56 of 265) done in 321.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-hfx-block (72 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300650720 OK ( 17.53 sec) si8_kerker.inp -31.15224294859119 OK ( 18.64 sec) si8_pulay.inp -31.16058546019482 OK ( 19.99 sec) si8_broy.inp -31.14863007620940 OK ( 18.09 sec) si8_pulay_md.inp -31.16148751713622 OK ( 83.30 sec) si8_pulay_skip.inp -31.16145405092695 OK ( 34.78 sec) si8_pulay_reduce.inp -31.16058546019469 OK ( 18.60 sec) si8_pulay_restore.inp -31.16058546019482 OK ( 20.36 sec) si8_pulay_inverse.inp -31.16058546019493 OK ( 18.89 sec) si8_pulay_inv_dbcsr.inp -31.16058546019004 OK ( 20.18 sec) si8_pulay_off.inp -33.01431207828724 OK ( 20.82 sec) si8_pmix_nosmear_mocubes.inp -31.18760296986726 OK ( 18.22 sec) si8_pulay_mocubes.inp -31.16058546019482 OK ( 20.36 sec) si7c_kerker_test4.inp -32.89092890929145 OK ( 22.12 sec) si7c_kerker_test4_nopmix.inp -32.96309487122832 OK ( 20.93 sec) si7c_pulay_gapw.inp -32.83710556026534 OK ( 29.00 sec) si7c_broy_gapw.inp -32.76991775845807 OK ( 32.76 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474208428 OK ( 41.21 sec) si7c_broy_gapw_a04_restart.inp -32.70494373739010 OK ( 7.57 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168873960 OK ( 39.85 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-gpw-5 (49 of 265) done in 536.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-ls-rtp (73 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-rel h2o-1.inp -75.93975427735396 OK ( 15.94 sec) h2o-2.inp -75.93978939364449 OK ( 15.80 sec) h2o-3.inp -75.94409355516453 OK ( 57.08 sec) h2o-4.inp -75.95928403958901 OK ( 60.69 sec) h2o-5.inp -75.51398967049643 OK ( 52.66 sec) Hg_rel.inp -19596.66535610076971 OK ( 165.41 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-rel (55 of 265) done in 373.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QMMM/SE/regtest-force-mixing (74 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732555 OK ( 0.58 sec) ch2o-2.inp -5.75087368892706 OK ( 0.22 sec) ch2o-3.inp -5.75463060809440 OK ( 0.93 sec) H+.inp 0.23499952945092 OK ( 1.43 sec) ch2o-4.inp -5.75087369849489 OK ( 0.80 sec) ch2o-5.inp -5.75463063389092 OK ( 2.97 sec) ch2o.inp -5.75087391751537 OK ( 0.19 sec) ch2o-r.inp -5.75087391754637 OK ( 0.13 sec) ch2o-p.inp -5.75087391754637 OK ( 0.24 sec) co.inp -5.04980895105760 OK ( 0.16 sec) h2o-1.inp -130.55701160134799 OK ( 5.22 sec) h2o-2.inp -130.54671457543003 OK ( 3.67 sec) h2o-3.inp -130.53135445145833 OK ( 5.00 sec) h2o-4.inp -130.55701202522701 OK ( 4.87 sec) h2o.inp -130.41378131485655 OK ( 2.11 sec) h2o_hb_corr.inp -12.22019537999130 OK ( 4.76 sec) ch2o-ot1.inp -5.75817760657272 OK ( 0.45 sec) ch2o-ot2.inp -5.60300975790436 OK ( 0.29 sec) ch2o-ot3.inp -5.74238713882779 OK ( 0.39 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.38 sec) ch2o-ot6.inp -5.72519022607778 OK ( 0.33 sec) h2o-5.inp -130.55701160134799 OK ( 6.14 sec) test-lsd.inp -5.75878702495211 OK ( 1.83 sec) fa_atprop.inp -5.75463073188988 OK ( 0.61 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.19 sec) h2o_atprop.inp -130.55609411129302 OK ( 13.74 sec) h2o_md.inp -130.43511524968505 OK ( 8.49 sec) h2o_emd.inp -4.06522754234820 OK ( 6.50 sec) h2o_rtp.inp -4.06552855730937 OK ( 2.33 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 8.79 sec) h2o_hb_corr_1.inp -12.22019537999130 OK ( 5.05 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 4.86 sec) h2o_disp1.inp -130.41378131485655 OK ( 2.67 sec) h2o_disp2.inp -130.75835613183929 OK ( 2.87 sec) h2o_disp3.inp -130.76542984866683 OK ( 13.46 sec) h2o-6.inp -131.25337252595810 OK ( 12.85 sec) h2o-7.inp -131.26536755467669 OK ( 19.45 sec) h2o-atprop1.inp -130.77763634728424 OK ( 23.88 sec) h2o-atprop2.inp -131.68099550861825 OK ( 23.73 sec) h2o-atprop3.inp -131.33465894123026 OK ( 11.71 sec) c_kp1.inp -13.76936383448731 OK ( 29.07 sec) c_kp2.inp -13.76786043591554 OK ( 20.25 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/DFTB/regtest-scc (62 of 265) done in 280.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-xc (75 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105672729 OK ( 83.46 sec) H2plus2_implicit_md.inp -0.480570779548693 OK ( 58.52 sec) Hplus_dbl_cstr_md.inp -0.240556884153762 OK ( 32.44 sec) H2O_dbl_cstr_otcg.inp -17.21985837789023 OK ( 35.13 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-ps-implicit-2-1 (68 of 265) done in 213.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-hfx-wfn-fitting (76 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-gpw-1 Ar.inp -21.04944231395058 OK ( 2.00 sec) NO2_lsd.inp -41.80953286582695 OK ( 6.38 sec) Ar-2.inp -21.04944231395058 OK ( 1.90 sec) Ar-3.inp -21.04610871679242 OK ( 1.32 sec) H2O_tddfpt.inp - OK ( 10.67 sec) H2O-tddfpt-saop.inp -17.25120086999119 OK ( 26.56 sec) Ar-4.inp -21.02354170107190 OK ( 3.35 sec) Ar-5.inp -20.99356122928004 OK ( 1.56 sec) pyridine.inp -57.88808976772812 OK ( 3.99 sec) Ar-12.inp -20.98454527375586 OK ( 0.80 sec) Ar-6.inp -63.10192148105369 OK ( 1.36 sec) Ar-7.inp -63.10192148105186 OK ( 1.08 sec) Ar-8.inp -63.10192148105186 OK ( 1.22 sec) Ar-9.inp -63.29915444324210 OK ( 2.17 sec) Ar-10.inp -63.29916456439324 OK ( 1.60 sec) Ar-11.inp -63.29916456439325 OK ( 1.64 sec) Ar-13.inp -21.19887770475345 OK ( 3.73 sec) K2.inp -0.37652979317666 OK ( 4.54 sec) H2.inp -1.06345574964567 OK ( 0.70 sec) H2O-geoopt.inp -17.15265559026891 OK ( 4.70 sec) H2O-fixed.inp -17.15247383327702 OK ( 4.62 sec) h2o_dip_berry.inp 2.91646301 OK ( 1.21 sec) h2o_dip_iso.inp 2.88539751 OK ( 1.23 sec) H2-inpp.inp - OK ( 0.89 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 1.96 sec) core_pp_1.inp -17.06757316686474 OK ( 0.70 sec) core_pp_2.inp -16.52445511182577 OK ( 1.07 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.26 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 1.71 sec) Ar-fine-1.inp -21.10344502369164 OK ( 0.83 sec) H2O-none.inp -17.64549062000267 OK ( 0.66 sec) H2O-noheader.inp -17.64549062000267 OK ( 0.71 sec) h4.t1.inp -2.09271001057907 OK ( 1.38 sec) h4.t2.inp -1.16908577343929 OK ( 1.91 sec) h4.t3.inp -2.02728809228922 OK ( 1.86 sec) h4.t4.inp 2.20545334174384 OK ( 1.84 sec) h4.t5.inp -2.09271001057907 OK ( 1.28 sec) h2.t1.inp -1.13667556232085 OK ( 15.73 sec) h2.t2.inp -1.13667556232085 OK ( 14.95 sec) Li2-0-SCF-PBE.inp -3.49794779473645 OK ( 54.27 sec) Li2-1-nSCF-EV.inp -3.56444711606754 OK ( 2.21 sec) Li2-2-nSCF-EV93.inp -3.88884912686047 OK ( 2.15 sec) Li2-3-nSCF-EV93.inp 0.054496680776 OK ( 2.19 sec) Li2-4-nSCF-EV93.inp -0.128993904859 OK ( 2.00 sec) Ne_debug.inp -34.33457110264325 OK ( 6.18 sec) ghost_md.inp 0.00000000000000 OK ( 5.41 sec) hf.inp -19.51410572465893 OK ( 0.67 sec) He_PBE.inp -1.14398524502663 OK ( 2.14 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-gpw-1 (67 of 265) done in 244.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-tddfpt (77 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-gpw-3 H+.inp 0.01842623370785 OK ( 1.36 sec) H+.TI.inp 0.01842623370778 OK ( 1.39 sec) He2H-.inp -0.64219584186801 OK ( 1.33 sec) H+-bloechl.inp 0.01842328533395 OK ( 0.97 sec) He2H-bloechl-md.inp -0.53855807719447 OK ( 2.05 sec) He2H-bloechl.inp -0.33998448719862 OK ( 1.00 sec) H2O-bloechl.inp -17.15579833528901 OK ( 6.78 sec) H2O-bloechl-Spl.inp -17.15578542650906 OK ( 6.29 sec) H2O-bloechl-restraint.inp -17.14839328266372 OK ( 8.56 sec) CN.inp 0.751382 OK ( 1.52 sec) rsgrid-dist-1.inp -1.71460241037699 OK ( 11.63 sec) 2H2O_bsse.inp -0.000221 OK ( 3.52 sec) 2H2O_bsse_r.inp -0.000221 OK ( 2.39 sec) 3H2O_bsse.inp -1.271011 OK ( 5.59 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 5.71 sec) OH-H2O-bsse.inp -0.112213 OK ( 18.40 sec) H2O-langevin-1.inp -17.14549194468291 OK ( 3.23 sec) H2O-langevin-2.inp -17.14566019286764 OK ( 1.95 sec) H2O-ref-1.inp -17.14023455320297 OK ( 7.64 sec) H2O-ref-2.inp -17.14023455845739 OK ( 2.83 sec) H2O-ata.inp -17.14619639176682 OK ( 3.13 sec) CN-lowdin.inp 1.000000 OK ( 1.34 sec) H-ROKS.inp -0.47437344093798 OK ( 1.70 sec) N-ROKS.inp -9.72861898224370 OK ( 2.08 sec) O2-ROKS.inp -31.86289250218323 OK ( 7.10 sec) H+solv1.inp -0.10460403923654 OK ( 5.40 sec) H2O-solv.inp -14.76967241543437 OK ( 5.47 sec) H2O-solv2.inp -14.76967241543437 OK ( 5.71 sec) H2O-xc_none.inp -13.34544293762803 OK ( 4.57 sec) dynamics.inp -15.53408184310769 OK ( 1.31 sec) CH3OH.inp - OK ( 1.20 sec) rsgrid-dist-2.inp -17.15330028606828 OK ( 5.47 sec) rsgrid-dist-3.inp -16.47649111001166 OK ( 6.07 sec) dynamics-2.inp -17.19699427513620 OK ( 6.29 sec) ghost_overlap.inp -17.10554013359497 OK ( 3.88 sec) ghost_overlap_vdw.inp -17.10561530430226 OK ( 4.00 sec) NO2-mulliken.inp 1.000000 OK ( 7.86 sec) NO2-lowdin.inp 1.000000 OK ( 8.00 sec) O2-UKS-GPW-relax_multip.inp -31.86509210053505 OK ( 2.03 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069242799 OK ( 12.81 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209577858 OK ( 37.98 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-gpw-3 (65 of 265) done in 255.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-tddfpt-stda (78 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954555 OK ( 2.12 sec) base2.inp -4.08611630192434 OK ( 21.68 sec) base3.inp -4.08519715577319 OK ( 42.06 sec) str1.inp -4.08612900850098 OK ( 18.82 sec) str2.inp -32.67544573650539 OK ( 112.87 sec) str3.inp -4.08521550626912 OK ( 114.87 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/DFTB/regtest-scc-2 (63 of 265) done in 317.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-libxc (79 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543667 OK ( 0.93 sec) geo_opt_cg_2pnt.inp -35.282422123859611 OK ( 1.00 sec) geo_opt_cg_fit.inp -35.282422125840093 OK ( 2.40 sec) geo_opt_cg_gold.inp -35.282422125930694 OK ( 2.02 sec) geo_opt_lbfgs.inp -35.282422125160885 OK ( 0.58 sec) cell_opt_direct_bfgs.inp -35.644084205321583 OK ( 1.66 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340690 OK ( 2.19 sec) cell_opt_direct_cg_gold.inp -35.644084195146732 OK ( 6.46 sec) cell_opt_direct_lbfgs.inp -35.644084204265283 OK ( 0.85 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653457 OK ( 6.06 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084152034608 OK ( 3.96 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203939904 OK ( 9.36 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084205412547 OK ( 7.92 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084195688301 OK ( 2.93 sec) cs_geo_opt_bfgs.inp -34.165775691654943 OK ( 1.09 sec) cs_geo_opt_cg_2pnt.inp -34.165775860241922 OK ( 1.26 sec) cs_geo_opt_cg_fit.inp -34.165775838192282 OK ( 3.48 sec) cs_geo_opt_cg_gold.inp -34.165775835825713 OK ( 3.42 sec) cs_geo_opt_lbfgs.inp -34.165775670048319 OK ( 0.56 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233519 OK ( 1.67 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049055 OK ( 1.80 sec) cs_cell_opt_direct_cg_gold.inp -34.187395868578641 OK ( 5.89 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212221 OK ( 0.87 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767854 OK ( 3.46 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395702698112 OK ( 2.64 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859426090 OK ( 5.16 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395865820903 OK ( 3.76 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395782490263 OK ( 2.40 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867265531 OK ( 1.36 sec) cell_sym_cubic.inp -129.122479134467710 OK ( 4.71 sec) cell_sym_hexagonal.inp -129.052065318845564 OK ( 5.47 sec) cell_sym_monoclinic.inp -129.286370337215317 OK ( 5.57 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702949290 OK ( 4.97 sec) cell_sym_none.inp -129.286370322639556 OK ( 5.41 sec) cell_sym_orthorhombic.inp -129.286369453629675 OK ( 4.87 sec) cell_sym_rhombohedral.inp -129.034371050831453 OK ( 4.09 sec) cell_sym_tetragonal_ab.inp -129.236924374202971 OK ( 4.47 sec) cell_sym_tetragonal_ac.inp -129.221951269888592 OK ( 4.37 sec) cell_sym_tetragonal_bc.inp -129.123186086819146 OK ( 4.19 sec) cell_sym_tetragonal.inp -129.236924374202971 OK ( 4.60 sec) cell_sym_triclinic.inp -129.286370322639556 OK ( 5.33 sec) cell_opt_constraint_none.inp -1210.562919202424382 OK ( 4.14 sec) cell_opt_constraint_xy.inp -1210.460826328136363 OK ( 4.33 sec) cell_opt_constraint_z.inp -1210.524637046745966 OK ( 2.82 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-opt (71 of 265) done in 185.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-ps-implicit-2-2 (80 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.663397284084E+03 OK ( 162.17 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 37.53 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QMMM/SE/regtest-force-mixing (74 of 265) done in 202.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QMMM/QS/regtest-1 (81 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055963 OK ( 10.45 sec) H2O-ls-emd-ewindow.inp 0.05293807927568 OK ( 7.47 sec) H2O-ls-emd-ngs.inp -17.02550719537816 OK ( 4.14 sec) H2O-ls-rtp-bch.inp -17.08907706662018 OK ( 4.54 sec) H2O-ls-rtp.inp -17.08907732641316 OK ( 7.75 sec) H2O-ls-rtp-scf-restart.inp -17.08907732641316 OK ( 1.76 sec) H2O-ls-emd-scf-restart.inp -17.08906866055963 OK ( 2.92 sec) H2O-ls-emd-mcweeny.inp -17.08906866055964 OK ( 9.30 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336599 OK ( 3.46 sec) emd-KG.inp -18.11820168769538 OK ( 6.64 sec) H2plus-ls-rtp.inp -0.52809706445738 OK ( 5.67 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 5.58 sec) H2O-ls-emd-mixing.inp -17.08894042536468 OK ( 18.43 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556816930 OK ( 124.79 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-ls-rtp (73 of 265) done in 223.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-gpw-6-2 (82 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.02754472903355 OK ( 21.01 sec) argon06.inp -85.18920856558438 OK ( 11.90 sec) argon07.inp -85.02497817793942 OK ( 32.14 sec) argon08.inp -85.02306261372551 OK ( 31.71 sec) argon09.inp -85.02787775598861 OK ( 16.70 sec) argon10.inp -85.02786470427053 OK ( 17.16 sec) argon11.inp -84.67837136855239 OK ( 30.71 sec) argon12.inp -84.67843111945309 OK ( 38.83 sec) argon13.inp -84.81673425599571 OK ( 16.99 sec) argon14.inp -84.69943317947221 OK ( 6.27 sec) argon-beef.inp -42.46387625350557 OK ( 43.56 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 1.01 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 6.48 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 13.94 sec) dftd3bj_t4.inp -84.2983390350 OK ( 9.08 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-dft-vdw-corr-3 (70 of 265) done in 308.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-12 (83 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-ot C2H4-init.inp -12.67942273926137 OK ( 1.27 sec) C2H4.inp -13.40449179131761 OK ( 6.75 sec) He2_ddapc_constraint.inp -5.12409717641118 OK ( 8.88 sec) He2_ddapc_constraint-2.inp -45.93907624799689 OK ( 9.13 sec) He2_ddapc_constraint-3.inp -6.83736408125296 OK ( 12.22 sec) He2_none.inp -5.14307655580281 OK ( 4.94 sec) He2_none_full_all.inp -5.14633419449057 OK ( 10.56 sec) He2_none_full_single.inp -5.14635296460561 OK ( 10.16 sec) He2_none_full_inverse.inp -5.14635321464401 OK ( 10.03 sec) He2_lumos.inp - OK ( 21.70 sec) H2O-geo-ot-evals.inp -16.79779859561372 OK ( 3.43 sec) H2O-geo-ot-mols.inp -33.56384349082626 OK ( 5.90 sec) H2O-geo-ot-pdos.inp -17.11010057083334 OK ( 12.36 sec) H2O-geo-pdos.inp -17.11090886162133 OK ( 11.55 sec) H2O-geo-pdos_comp.inp -17.11090886166298 OK ( 16.19 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083327 OK ( 18.04 sec) H2O-geo-pdos_comp_list.inp -17.11090886166298 OK ( 16.19 sec) H2O-geo-ot-lumo-all.inp -17.08951226957505 OK ( 8.92 sec) sic_ddapc_rt.inp -13.49756236389663 OK ( 4.34 sec) He2_ddapc_constraint-4.inp -5.11306984458351 OK ( 9.34 sec) H2-BECKE-MD.inp -1.22343353229859 OK ( 64.47 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115982 OK ( 29.94 sec) sic_energy.inp -16.68885651353234 OK ( 2.00 sec) C2H4-elf.inp -13.40989428421622 OK ( 5.00 sec) He_a_xyz.inp -2.79892971636457 OK ( 0.53 sec) He_a_xz.inp -2.79892418663775 OK ( 0.58 sec) He_a_yz.inp -2.79892418663775 OK ( 0.57 sec) He_a_xy.inp -2.79892418663775 OK ( 0.58 sec) He_a_x.inp -2.79892988624896 OK ( 0.55 sec) He_a_y.inp -2.79892988624896 OK ( 0.61 sec) He_a_z.inp -2.79892988624896 OK ( 0.55 sec) H2O-geo-dos-1.inp -17.11090886164503 OK ( 11.60 sec) H2O-geo-dos-2.inp -17.11090886164503 OK ( 11.78 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-ot (66 of 265) done in 353.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-lvlshift (84 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.05 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.05 sec) 1He_PBE0.inp -2.894541926125 OK ( 0.05 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.06 sec) 3He_PBE.inp -1.898978064584 OK ( 0.04 sec) 3He_PBEsol.inp -1.865368393941 OK ( 0.04 sec) 3He_PBE0.inp -1.898189558770 OK ( 0.04 sec) 3He_PBEsol0.inp -1.874085008704 OK ( 0.05 sec) 1Ne_PBE.inp -128.831202892088 OK ( 0.05 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.09 sec) 1Ne_PBE0.inp -128.836041444428 OK ( 0.07 sec) 1Ne_PBEsol0.inp -128.596981446281 OK ( 0.07 sec) 1H2_PBE.inp -1.15888443195058 OK ( 29.62 sec) 3H2_PBE.inp -0.79527067237622 OK ( 49.32 sec) 1H2_PBEsol.inp -1.14060061541955 OK ( 29.45 sec) 3H2_PBEsol.inp -0.77570074529879 OK ( 51.43 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-xc (75 of 265) done in 171.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-plus_u (85 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74956799 OK ( 102.64 sec) hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 104.72 sec) hbn3_1h2o_dipcor_ff.inp 13.98684707 OK ( 104.28 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.32520255 OK ( 117.13 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 101.29 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-slab (60 of 265) done in 534.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-ps-implicit-1-3 (86 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 4.30 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 4.74 sec) NO_tddfpt-s-1.inp 0.348494E+00 OK ( 16.66 sec) NO_tddfpt-t-1.inp 0.359779E+00 OK ( 17.42 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 5.47 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 5.21 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 19.00 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 5.83 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 6.44 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 11.45 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 19.05 sec) H2O_tddfpt_NTO.inp 0.551476E+00 OK ( 8.57 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-tddfpt (77 of 265) done in 132.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-admm-4 (87 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104418933 OK ( 38.18 sec) H2-block-02.inp -5.92585104418933 OK ( 44.96 sec) H2-block-03.inp -5.92585104418933 OK ( 42.99 sec) H2-block-04.inp -5.92585104418933 OK ( 45.06 sec) H2-block-05.inp -6.05772455352279 OK ( 8.78 sec) H2-block-06.inp -5.79943194410605 OK ( 103.01 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-hfx-block (72 of 265) done in 288.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/ATOM/regtest-1 (88 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718458 OK ( 13.65 sec) wfn_mix_1.inp -16.04727679179068 OK ( 5.45 sec) wfn_mix_2.inp -17.19408422718459 OK ( 24.97 sec) wfn_mix_loc-0.inp -17.18852591875705 OK ( 18.49 sec) wfn_mix_loc-1.inp -16.86459883779024 OK ( 11.34 sec) wfn_mix_loc_mark-0.inp -17.18852591875705 OK ( 18.95 sec) wfn_mix_loc_mark-1.inp -16.75084004876596 OK ( 7.96 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 22.33 sec) H2O-delta-01.inp -16.81088193411486 OK ( 62.83 sec) H2O-delta-02.inp -17.17819891050900 OK ( 31.64 sec) H2O-delta-03.inp -16.81088185881686 OK ( 61.42 sec) H2O-delta-04.inp -17.17819854564586 OK ( 28.28 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 22.07 sec) H2O_added_mos_emd.inp -17.16616425765392 OK ( 16.73 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-rtp-3 (69 of 265) done in 356.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-gw-ic-model (89 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 38.79 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-gw-ic-model (89 of 265) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-almo-md (90 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541228099 OK ( 29.17 sec) C-HF-q4-semi.inp 7.4532330838 OK ( 23.53 sec) C-rsPBE-q4-semi.inp 7.3738759610 OK ( 28.82 sec) C-rsPBE-q4-num.inp 7.3738759845 OK ( 9.25 sec) C-rsPBE-q4-num-herm.inp 7.3738759604 OK ( 6.42 sec) H-B3LYP-q1.inp 2.5428630953 OK ( 26.44 sec) O-B97-q6.inp 30.4819187839 OK ( 37.73 sec) O-PBE0-q6.inp 2055.4451885481 OK ( 66.11 sec) O_KG.inp 0.9385716531E-01 OK ( 0.26 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.37 sec) C_nlcc_2.inp -6.886838336582 OK ( 2.52 sec) C_nlcc_3.inp 21.5261679320 OK ( 46.57 sec) C_nlcc_4.inp 1463.9149798259 OK ( 263.75 sec) upf1.inp -5.352864657647 OK ( 0.97 sec) upf2.inp -5.363886120382 OK ( 0.87 sec) ecp1.inp -5.362932801635 OK ( 0.30 sec) ecp2.inp -5.362932801635 OK ( 0.42 sec) ecp3.inp -14.882766372377 OK ( 0.33 sec) C_basis1.inp -37.747721651890 OK ( 0.61 sec) C_basis2.inp -37.728835366125 OK ( 0.13 sec) C_basis3.inp -13.923782735900 OK ( 0.63 sec) C_grb.inp -5.360945665362 OK ( 2.09 sec) Li_NLCC.inp 0.5527955347 OK ( 13.86 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/ATOM/regtest-pseudo (61 of 265) done in 576.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-pao-1 (91 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349917E+00 OK ( 20.40 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212156E+00 OK ( 49.20 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452E+00 OK ( 9.01 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483E+00 OK ( 0.37 sec) CH2O_stda-xtb-s.inp 0.256889E-01 OK ( 0.46 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658E+00 OK ( 6.21 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329E+00 OK ( 14.63 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565E+00 OK ( 6.35 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391E+00 OK ( 7.76 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489E+00 OK ( 7.94 sec) H2O_tddfpt_stda-s-1.inp 0.173064E+00 OK ( 2.68 sec) NO_tddfpt_stda-s-1.inp 0.375613E+00 OK ( 12.50 sec) water_xTB.inp 0.185374E+00 OK ( 21.62 sec) water_xTBi_NTO.inp 0.185374E+00 OK ( 23.78 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-tddfpt-stda (78 of 265) done in 193.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-ri-mp2 (92 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964071317 OK ( 26.78 sec) CH3-PBE0.inp -7.36936246287967 OK ( 21.21 sec) CH3-PBE0_TC.inp -7.35880126707145 OK ( 42.50 sec) CH4-HSE06.inp -8.07752172778755 OK ( 18.48 sec) CH4-HSE06_2.inp -8.07752172778755 OK ( 19.51 sec) CH4-HSE06_TC_2.inp -8.07752172778755 OK ( 26.13 sec) CH4-rsLDA.inp -8.07876568953461 OK ( 20.99 sec) CH4-PBE0.inp -8.07859057522723 OK ( 16.73 sec) CH4-PBE0_TC.inp -8.06493647354271 OK ( 28.05 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-hfx-wfn-fitting (76 of 265) done in 227.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-almo-2 (93 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886992 OK ( 69.15 sec) H2O_mixed_periodic_planar.inp -17.23057683721644 OK ( 76.84 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192259 OK ( 42.16 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-ps-implicit-2-2 (80 of 265) done in 191.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-nonortho (94 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 2.44 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 2.37 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.26 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.25 sec) water_massive.inp -0.643671130135E+01 OK ( 1.45 sec) water_3_dist_startC.inp -0.145189973904E-03 OK ( 2.33 sec) acn-3.inp - OK ( 1.23 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.35 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.32 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.33 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.28 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 1.43 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.74 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 1.29 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 ( 2.82 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 2.16 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 2.25 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 2.24 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.30 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.28 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.73 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.75 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 2.17 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 2.16 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 2.21 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 2.22 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 2.29 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 2.25 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 2.14 sec) water_3_dist_2_restr.inp 0.705966204146E-03 OK ( 2.28 sec) interface.inp -0.582242994901E+00 OK ( 0.23 sec) interface-2.inp - OK ( 0.17 sec) mfi_geo.inp 0.1229559807 OK ( 2.07 sec) mfi_geo2.inp 0.0119785072 OK ( 3.63 sec) mfi_geo3.inp 0.0000039863 OK ( 4.61 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 1.36 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 1.32 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 1.20 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 1.53 sec) argon_opt_cell.inp -0.1961397942 OK ( 17.07 sec) argon_opt_cell_ks.inp -0.1951755507 OK ( 12.97 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 1.81 sec) Si_tersoff.inp -4.9278652447 OK ( 3.50 sec) nptf_ortho.inp -0.168009364820E+01 OK ( 1.17 sec) nptf_ortho_screen.inp -0.168087079778E+01 OK ( 1.16 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.35 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.36 sec) ch4legendre.inp 0.000337730329915 OK ( 0.04 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.36 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-12 (83 of 265) done in 133.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-gapw-4 (95 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109223791 OK ( 20.35 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 20.43 sec) c2h2-gpw-off.inp -12.47387109223791 OK ( 20.56 sec) c2h2-gpw-off.inp 0.261219 OK ( 20.45 sec) c2h2-gpw-reduce.inp -12.47387109223791 OK ( 20.49 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 20.15 sec) c2h2-gpw-restore.inp -12.47387109223791 OK ( 20.28 sec) c2h2-gpw-restore.inp 0.261219 OK ( 20.16 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-lvlshift (84 of 265) done in 169.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QMMM/SE/regtest (96 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012368 OK ( 37.02 sec) Ar_mixed_planar.inp -21.07446762463941 OK ( 32.27 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739743 OK ( 5.59 sec) Ar_spatial_dep_dielec.inp -33.08869360711056 OK ( 26.21 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132522 OK ( 71.05 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-ps-implicit-1-3 (86 of 265) done in 177.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-7-2 (97 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525975 OK ( 10.90 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448825747 OK ( 8.74 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205541992 OK ( 9.15 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448825747 OK ( 8.75 sec) MD-1.inp -8.09070010111083 OK ( 43.36 sec) MD-2_OT.inp -8.08815690678398 OK ( 44.25 sec) MD-2_no_OT.inp -8.08817594713594 OK ( 47.19 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-admm-4 (87 of 265) done in 178.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-nmr-uks-1 (98 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388142588 OK ( 6.64 sec) H2O-rks-otcg.inp 0.00810424619036 OK ( 7.54 sec) H2O-uks-diag.inp 0.00708260976912 OK ( 8.17 sec) H2O-uks-otcg.inp 0.00708256745268 OK ( 12.18 sec) H2O-rks-diag-mulliken.inp 0.04016461164781 OK ( 6.38 sec) H2O-rks-otcg-mulliken.inp 0.04016161480121 OK ( 8.47 sec) H2O-uks-diag-mulliken.inp 0.04340477282839 OK ( 8.11 sec) H2O-uks-otcg-mulliken.inp 0.04340807277580 OK ( 11.04 sec) H2O-rks-diag-lowdin.inp 0.03063888608614 OK ( 2.86 sec) H2O-rks-otcg-lowdin.inp 0.03063889566775 OK ( 0.73 sec) H2O-uks-diag-lowdin.inp 0.03279091877857 OK ( 4.93 sec) H2O-uks-otcg-lowdin.inp 0.03279099850873 OK ( 4.98 sec) H2O-rks-u_ramping.inp 0.04016157904107 OK ( 18.23 sec) H2O-uks-u_ramping.inp 0.04016672564670 OK ( 30.17 sec) H2O-rks-u_ramping_reset.inp 0.04016030366802 OK ( 24.21 sec) H2O-uks-u_ramping_reset.inp 0.04016518520190 OK ( 41.98 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-plus_u (85 of 265) done in 208.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-hfx-periodic (99 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205329702 OK ( 0.78 sec) H2O-qmmm-gauss-1.inp -16.70851092184206 OK ( 18.67 sec) H2O-qmmm-gauss-2.inp -16.86188849951914 OK ( 2.40 sec) H2O-qmmm-gauss-3.inp -16.83342020737245 OK ( 3.07 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 5.67 sec) H2O-qmmm-gauss-5.inp -16.86188849951914 OK ( 2.58 sec) H2O-qmmm-gauss-6.inp -16.78375982393496 OK ( 2.40 sec) H2O-qmmm-gauss-7.inp -16.89896479548628 OK ( 2.02 sec) H2O-qmmm-gauss-8.inp -16.87501328403098 OK ( 2.49 sec) H2O-qmmm-gauss-9.inp -16.69361998788365 OK ( 1.95 sec) H2O-qmmm-gauss-10.inp -16.76034008277607 OK ( 1.81 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 2.71 sec) H2O-qmmm-gauss-12.inp -16.85836829399416 OK ( 2.43 sec) H2O-qmmm-gauss-13.inp -16.67363982385618 OK ( 4.99 sec) H2O-qmmm-none-1.inp -16.8984814276 OK ( 3.85 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 12.29 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 2.76 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 5.13 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 4.88 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 8.78 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 8.77 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414136607 OK ( 59.12 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620358949 OK ( 85.22 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QMMM/QS/regtest-1 (81 of 265) done in 260.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-hybrid-4 (100 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/ATOM/regtest-1 Ac.inp -24338.791030113960 OK ( 0.37 sec) Ag.inp -5315.691187428907 OK ( 2.60 sec) Al.inp -242.815232497788 OK ( 1.62 sec) Am.inp -30427.792798442002 OK ( 3.19 sec) Ar.inp -526.694446799818 OK ( 1.53 sec) As.inp -2260.822276847686 OK ( 2.38 sec) At.inp -21838.167125322623 OK ( 0.32 sec) Au.inp -19017.203789898038 OK ( 0.85 sec) Ba.inp -8135.267022793064 OK ( 0.65 sec) Be.inp -12.028666750855 OK ( 0.20 sec) Bi.inp -21538.492056252562 OK ( 3.68 sec) B.inp -24.642996122822 OK ( 1.91 sec) Bk.inp -29092.102935137038 OK ( 1.77 sec) Br.inp -2573.230344502084 OK ( 0.15 sec) Ca.inp -36.624348718726 OK ( 0.13 sec) Cd.inp -4755.162250522523 OK ( 0.08 sec) Ce.inp -7580.953295739560 OK ( 0.73 sec) Cf.inp -32945.088998310493 OK ( 0.69 sec) C.inp -37.800453482379 OK ( 1.52 sec) Cl.inp -12.014421996940 OK ( 0.14 sec) Cm.inp -32145.587504855048 OK ( 0.69 sec) Co.inp -1380.064008932946 OK ( 1.48 sec) Cr.inp -1048.280115347612 OK ( 1.39 sec) Cs.inp -7783.852858866988 OK ( 2.36 sec) Cu.inp -1660.947580362266 OK ( 2.92 sec) Dy.inp -12424.359254432267 OK ( 2.10 sec) Er.inp -13365.376348109585 OK ( 1.68 sec) Es.inp -28975.418149042984 OK ( 0.10 sec) Eu.inp -11038.900942216127 OK ( 2.10 sec) Fe.inp -1269.185907354047 OK ( 0.14 sec) F.inp -24.155930244393 OK ( 0.12 sec) Fm.inp -31274.345815344710 OK ( 1.82 sec) Fr.inp -24256.533496930395 OK ( 1.67 sec) Ga.inp -141.305136524845 OK ( 0.30 sec) Gd.inp -10382.687670791551 OK ( 0.70 sec) Ge.inp -2076.605271023540 OK ( 2.60 sec) He.inp -2.855160426154 OK ( 0.07 sec) Hf.inp -14315.157855084744 OK ( 0.36 sec) Hg.inp -18489.969415112206 OK ( 3.81 sec) H.inp -0.457648648451 OK ( 0.06 sec) Ho.inp -12061.463640656399 OK ( 1.99 sec) I.inp -6277.337937891361 OK ( 0.07 sec) In.inp -5742.002592064519 OK ( 2.17 sec) Ir.inp -16809.392853649311 OK ( 2.53 sec) K.inp -599.894767798057 OK ( 0.06 sec) Kr.inp -1202.238539503369 OK ( 0.40 sec) La.inp -8907.178393447981 OK ( 0.64 sec) Li.inp -7.448964316275 OK ( 0.05 sec) Lr.inp -33560.761446558652 OK ( 1.03 sec) Lu.inp -13847.754838320003 OK ( 0.77 sec) Md.inp -32034.920390459109 OK ( 1.00 sec) Mg.inp -199.838235999810 OK ( 0.06 sec) Mn.inp -1148.426745992360 OK ( 1.23 sec) Mo.inp -7.280764062212 OK ( 0.20 sec) Na.inp -162.164361900050 OK ( 2.89 sec) Nb.inp -3788.706944734592 OK ( 0.74 sec) Nd.inp -9285.360557295460 OK ( 2.33 sec) Ne.inp -128.741292431383 OK ( 2.30 sec) Ni.inp -1507.584369129005 OK ( 2.20 sec) N.inp -54.324392743876 OK ( 0.47 sec) No.inp -32781.062987846890 OK ( 0.75 sec) Np.inp -26324.227023421809 OK ( 0.71 sec) O.inp -74.916452218172 OK ( 0.41 sec) Os.inp -16293.593739778880 OK ( 1.18 sec) Pa.inp -25009.637645804236 OK ( 1.36 sec) Pb.inp -19523.620036653570 OK ( 2.45 sec) Pd.inp -4937.941493761916 OK ( 3.01 sec) P.inp -341.025422074612 OK ( 3.94 sec) Pm.inp -9651.249736044909 OK ( 1.81 sec) Po.inp -20670.502303047491 OK ( 1.66 sec) Pr.inp -8895.969300207922 OK ( 0.42 sec) Pt.inp -16995.855824396440 OK ( 0.38 sec) Pu.inp -27028.459891878832 OK ( 3.11 sec) Ra.inp -14723.104398983742 OK ( 0.26 sec) Rb.inp -2936.319637163681 OK ( 1.12 sec) Re.inp -15779.783125021464 OK ( 0.82 sec) Rh.inp -4682.991529519682 OK ( 0.36 sec) Rn.inp -21819.776384259429 OK ( 2.29 sec) Ru.inp -4438.882360361501 OK ( 1.69 sec) Sb.inp -6310.230407621424 OK ( 1.37 sec) Sc.inp -758.665287388328 OK ( 1.14 sec) Se.inp -2401.120959563852 OK ( 2.07 sec) Si.inp -289.360567005378 OK ( 1.36 sec) S.inp -398.093297681921 OK ( 1.64 sec) Sm.inp -10038.122558654812 OK ( 3.14 sec) Sn.inp -6019.814831869664 OK ( 1.55 sec) Sr.inp -3129.388218546495 OK ( 1.27 sec) Ta.inp -14795.474901677389 OK ( 1.77 sec) Tb.inp -11229.649115708400 OK ( 1.03 sec) Tc.inp -4206.714144398898 OK ( 0.77 sec) Te.inp -6614.277191170428 OK ( 2.34 sec) Th.inp -24362.665311389981 OK ( 2.60 sec) Ti.inp -849.069869775764 OK ( 1.74 sec) Tl.inp -18964.980392422691 OK ( 0.87 sec) Tm.inp -12943.673231341223 OK ( 2.79 sec) U.inp -25598.130377186073 OK ( 2.98 sec) V.inp -941.660675122608 OK ( 0.43 sec) W.inp -15283.018032218426 OK ( 1.90 sec) Xe.inp -5307.534782330818 OK ( 0.72 sec) Yb.inp -13395.794054369173 OK ( 0.82 sec) Y.inp -3333.557345854184 OK ( 0.71 sec) Zn.inp -1699.535304184785 OK ( 0.24 sec) Zr.inp -3536.662607697576 OK ( 1.14 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/ATOM/regtest-1 (88 of 265) done in 200.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-gapw (101 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966916423 OK ( 2.54 sec) H2_pao_exp.inp -1.160920889695197 OK ( 31.00 sec) H2_pao_fock.inp -1.160920879095110 OK ( 28.20 sec) H2_pao_rotinv.inp -1.160920882476316 OK ( 8.57 sec) H2_pao_gth.inp -1.160920853940165 OK ( 18.54 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 12.52 sec) H2_pao_exp_checkgrad.inp - OK ( 4.11 sec) H2_pao_fock_checkgrad.inp - OK ( 8.05 sec) H2_pao_rotinv_checkgrad.inp - OK ( 4.97 sec) H2_pao_gth_checkgrad.inp - OK ( 15.44 sec) H2_pao_fock_checkforces.inp - OK ( 9.25 sec) H2_pao_rotinv_checkforces.inp - OK ( 8.70 sec) H2O_hybrid_ML.inp -17.187378917569106 OK ( 3.64 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-pao-1 (91 of 265) done in 165.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-nmr-6 (102 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-kp-1 c_1.inp -45.10384660417729 OK ( 57.14 sec) c_2.inp -45.68042106170543 OK ( 80.03 sec) c_3.inp -45.66762356227677 OK ( 59.16 sec) c_4.inp -45.66762356227677 OK ( 60.95 sec) c_5.inp -46.02680478900004 OK ( 34.77 sec) c_6.inp -45.65758013574266 OK ( 36.48 sec) c_gapw.inp -302.06260708585859 OK ( 55.01 sec) c_gapwxc.inp -45.66746891467083 OK ( 55.66 sec) cn_1.inp -49.27303752712555 OK ( 86.64 sec) c_dos.inp -45.65699752126631 OK ( 243.82 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-kp-1 (58 of 265) done in 777.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-ot-1 (103 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557671324513 OK ( 21.07 sec) RI_MP2_H2O_MME.inp -17.054236987682273 OK ( 5.15 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399838770 OK ( 23.76 sec) RI_MP2_CH3.inp -7.284101370683598 OK ( 11.55 sec) opt_basis_O_ext_init.inp -0.09704622671813 OK ( 22.67 sec) opt_basis_O_auto_gen.inp -0.09700205189043 OK ( 30.14 sec) opt_basis_O_num_func.inp -0.09706588510203 OK ( 21.05 sec) RI_MP2_CH3_auto.inp -7.283986189880862 OK ( 11.27 sec) RI_MP2_H2O_svd.inp -17.049450983956820 OK ( 8.12 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-ri-mp2 (92 of 265) done in 162.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QMMM/QS/regtest-cdft (104 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 172.65 sec) Ar_2.inp -1055.79170847233922 OK ( 14.37 sec) Ar_3.inp -1055.30526447111220 OK ( 12.26 sec) Al_1_4.inp -8.27931596226249 OK ( 133.93 sec) H_sym.inp - OK ( 6.04 sec) cc1.inp -45.64761389790406 OK ( 202.72 sec) cc2.inp -46.03625569798456 OK ( 209.73 sec) C_bs.inp -11.26359819446578 OK ( 16.00 sec) C_band1.inp -45.08915810850812 OK ( 57.35 sec) C_band2.inp -45.08915810850812 OK ( 53.79 sec) C_band3.inp -45.08903830921179 OK ( 57.00 sec) ccn1.inp 12.8455 OK ( 60.27 sec) ccn2.inp 12.8456 OK ( 78.74 sec) ccn3.inp 3.7586 OK ( 27.64 sec) ccn4.inp 3.7586 OK ( 42.14 sec) cc2_lri.inp -55.63725191562904 OK ( 91.95 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-kp-2 (36 of 265) done in 1248.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/SE/regtest-2-2 (105 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249672 OK ( 61.27 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698960 OK ( 63.41 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272437 OK ( 62.72 sec) si8_noort_broy_wc_direct_ene.inp 555.1771779223 OK ( 63.94 sec) si8_lsd_broy_stm.inp -30.92831595126395 OK ( 25.78 sec) si8_lsd_broy_wc_ene.inp 1440.4655687245 OK ( 20.66 sec) si8_lsd_broy_wc.inp 2032.3788480344 OK ( 21.07 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-gpw-6-2 (82 of 265) done in 324.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-gapw-1 (106 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420359 OK ( 0.38 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482423017 OK ( 0.45 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549252 OK ( 0.67 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310725 OK ( 0.71 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672387 OK ( 0.85 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547741795 OK ( 0.76 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333186 OK ( 0.95 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839907 OK ( 0.90 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699650 OK ( 1.07 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934948 OK ( 0.96 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535751 OK ( 0.67 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410289 OK ( 0.69 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843827 OK ( 0.77 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997920 OK ( 0.68 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055820 OK ( 0.89 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735538 OK ( 0.91 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106034 OK ( 0.97 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522517 OK ( 1.16 sec) UO2-switch2binary_restart-1.inp -77.426302152735047 OK ( 0.88 sec) UO2-switch2binary_restart-2.inp -77.379440574247951 OK ( 0.86 sec) UO2-switch2binary_restart-3.inp -77.372160495540044 OK ( 0.92 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184137358807 OK ( 1.05 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600962788110 OK ( 0.90 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969918737873 OK ( 1.78 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440298183958078 OK ( 1.93 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246616984 OK ( 2.95 sec) UO2-2x2x2-genpot_units.inp -77.461096432231173 OK ( 0.95 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232766 OK ( 0.67 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309457 OK ( 1.27 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722075 OK ( 0.91 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219966 OK ( 2.22 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455303 OK ( 0.66 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101291 OK ( 1.45 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618425 OK ( 0.91 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020459894 OK ( 1.76 sec) UO2-2x2x2-cascade-1.inp -77.223324647985123 OK ( 3.81 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455303 OK ( 0.70 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043114780 OK ( 0.90 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089610 OK ( 0.71 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549252 OK ( 0.69 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266279 OK ( 0.94 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972895 OK ( 0.68 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232766 OK ( 0.68 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377197 OK ( 0.99 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543743 OK ( 0.72 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549252 OK ( 0.66 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915493 OK ( 0.86 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499302 OK ( 0.67 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070552 OK ( 1.00 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774068065 OK ( 0.52 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070623 OK ( 0.51 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827853654 OK ( 2.60 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827851608 OK ( 0.55 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827854876 OK ( 0.68 sec) UO2-4x4x4-fixd.inp -619.588154772235043 OK ( 1.75 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 2.81 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 3.18 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 3.74 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 2.42 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-7-2 (97 of 265) done in 108.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-ps-implicit-1-1 (107 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 1.22 sec) mol.inp -0.713831957463E+02 OK ( 38.57 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.51 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.56 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.10 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.13 sec) water_3_fdbg.inp -348.94150458005100 OK ( 3.25 sec) water_3_fdbg_inv.inp -352.12828908277044 OK ( 3.59 sec) water_3_full.inp -12.8190719912 OK ( 1.86 sec) water_3_full_num.inp -12.8190719693 OK ( 1.92 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 8.80 sec) water_3_walls.inp -0.127764135533E+02 OK ( 8.78 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 8.50 sec) zwitt.inp -0.336338875788E+02 OK ( 8.47 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 15.05 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 14.38 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 14.21 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 19.20 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QMMM/SE/regtest (96 of 265) done in 162.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-pao-4 (108 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581143 OK ( 9.96 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251470401 OK ( 10.57 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833455457 OK ( 10.63 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251474714 OK ( 22.35 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581141 OK ( 7.19 sec) H2O-hybrid-tpssh_libxc.inp -76.40464600997487 OK ( 8.44 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833455847 OK ( 20.06 sec) H2O-tpssx_libxc.inp -33.88300963208538 OK ( 9.25 sec) diamond_br89_libxc_uks.inp -11.06581614908336 OK ( 211.18 sec) diamond_br89_libxc.inp -11.06581614908336 OK ( 110.49 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-libxc (79 of 265) done in 428.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-kind (109 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845207359602 OK ( 52.42 sec) almo-md-full-x-then-scf.inp -136.986095054993712 OK ( 77.18 sec) almo-md-no-aspc.inp -136.473484272130918 OK ( 25.51 sec) xalmo-scf-md.inp -136.705599283541972 OK ( 54.13 sec) almo-md.inp -136.622582484213353 OK ( 28.73 sec) almo-md-wannier.inp -136.473478973450199 OK ( 17.95 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-almo-md (90 of 265) done in 261.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-polar (110 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-nonortho graphite.inp -0.195249325171E+02 OK ( 3.83 sec) graphite2.inp -0.197272966908E+02 OK ( 4.44 sec) graphite3.inp -0.195249325171E+02 OK ( 3.88 sec) graphite-stm.inp - OK ( 54.95 sec) graphite-lumo.inp -15.517030 OK ( 10.13 sec) graph_b111.inp 2.15956188E+01 OK ( 75.84 sec) graph_b111_gapw.inp 1.70660770E+01 OK ( 92.09 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-nonortho (94 of 265) done in 250.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-5 (111 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 3.79 sec) CH4-PBE0_TC.inp -7.94392207394977 OK ( 14.65 sec) CH3-PBE0_TC.inp -7.34351803811806 OK ( 15.61 sec) CH3-PBE0_TC_LRC.inp -7.35848767039027 OK ( 20.68 sec) CH4-PBE0_TC_LRC.inp -7.96099821193429 OK ( 17.66 sec) farming-1.inp - OK ( 31.11 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853833 OK ( 2.78 sec) Ne-periodic-shortrange.inp -772.98184640121008 OK ( 25.08 sec) wB97X-V.inp -1.11098988553847 OK ( 8.14 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-hybrid-4 (100 of 265) done in 147.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-nmr-1 (112 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QMMM/QS/regtest-cdft HeH-water-noconstraint.inp -2.95332848942856 OK ( 6.42 sec) HeH-water-cdft-state-1.inp - OK ( 29.76 sec) HeH-water-cdft-state-2.inp - OK ( 20.24 sec) HeH-water-mixed-cdft-1.inp 0.318940758388 OK ( 8.02 sec) HeH-water-mixed-cdft-2.inp 0.318940758388 OK ( 12.70 sec) HeH-water-mixed-cdft-3.inp -2.564762048154681 OK ( 21.72 sec) HeH-water-mixed-cdft-4.inp -2.564762048003403 OK ( 32.31 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QMMM/QS/regtest-cdft (104 of 265) done in 136.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-ot-2 (113 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-gapw-4 CO.inp -111.98853660284689 OK ( 3.01 sec) CO_xastpxfh.inp -92.34078808080474 OK ( 8.94 sec) CO_xastpxfh_locall.inp -92.76703520816098 OK ( 10.86 sec) CO_xastpxfh_150Ry.inp -92.84739365620351 OK ( 12.35 sec) CO_xastpxfh_pdos.inp -92.34078808080474 OK ( 10.86 sec) H2O_gpw.inp -17.10774257570845 OK ( 9.58 sec) Ne-BP.inp -128.04346037104065 OK ( 11.90 sec) H2O_gpw_full_gapw.inp -17.10774257570845 OK ( 9.56 sec) H2O_Onopaw.inp -17.10774257570845 OK ( 9.53 sec) H2O_allnopaw.inp -16.14000416644474 OK ( 117.35 sec) H2O_Hnopaw_pp.inp -14.67461500143108 OK ( 1.81 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 2.76 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 3.08 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 3.00 sec) H2O_Onopaw_gop.inp -17.10699808931144 OK ( 8.01 sec) Fe.inp -1169.32261586005575 OK ( 2.28 sec) H2O_constant_extpot_GAPW.inp -17.15693243216052 OK ( 8.88 sec) H2O_uniform_efield_GAPW.inp -17.15696477358613 OK ( 11.28 sec) O2_xas_beta_spin.inp -20.79715367779685 OK ( 19.15 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-gapw-4 (95 of 265) done in 277.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-almo-1 (114 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681255E+03 OK ( 15.62 sec) O2-UKS-NMR-2.inp 0.681851E+03 OK ( 15.99 sec) O2-UKS-NMR-3.inp 0.681219E+03 OK ( 15.69 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 7.22 sec) O2-UKS-NMR-5.inp 0.681851E+03 OK ( 17.54 sec) O2-UKS-NMR-6.inp 0.681851E+03 OK ( 17.02 sec) O2-UKS-NMR-7.inp 0.681338E+03 OK ( 17.61 sec) O2-UKS-NMR-8.inp 0.681851E+03 OK ( 16.94 sec) O2-UKS-NMR-9.inp 0.681219E+03 OK ( 16.14 sec) O2-UKS-NMR-10.inp 0.681338E+03 OK ( 16.77 sec) O2-UKS-NMR-11.inp 0.681851E+03 OK ( 16.85 sec) O2-UKS-NMR-12.inp 0.681010E+03 OK ( 17.14 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-nmr-uks-1 (98 of 265) done in 200.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-1-4 (115 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488258815 OK ( 6.37 sec) ZrF2-PM6.inp -986.05934590959043 OK ( 2.04 sec) Hg_cat.inp -17.60873200000000 OK ( 0.37 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.10 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.10 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.10 sec) Fe2.inp -841.18110698087821 OK ( 0.62 sec) FeC.inp -545.05816363206497 OK ( 0.67 sec) FeH_1cat.inp -427.83088810217498 OK ( 0.65 sec) FeH_7cat.inp -144.32569270051394 OK ( 0.36 sec) FeH_8cat.inp -46.77363824958216 OK ( 0.70 sec) FeH_9cat.inp 11798.83943644446481 OK ( 0.12 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968341670 OK ( 5.84 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488258815 OK ( 6.64 sec) CH3Cl2.inp -675.24590158166961 OK ( 2.90 sec) c2h5cl.inp -567.95662868872773 OK ( 27.86 sec) sio2.inp -655.26147156431989 OK ( 9.33 sec) stp1.inp -1789.84713338782581 OK ( 0.47 sec) stp2.inp -1866.80999960500480 OK ( 0.59 sec) stp3.inp -1830.57737362865873 OK ( 0.54 sec) stp4.inp -1855.59205973407916 OK ( 0.50 sec) stp6.inp -1789.84713338782581 OK ( 0.46 sec) scan_zn_1w_cp2k.inp -282.31129947389360 OK ( 5.39 sec) zn_1w_debug.inp -329.29454943709055 OK ( 25.60 sec) H2O-32.inp -10178.11028409515893 OK ( 9.63 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983702 OK ( 0.71 sec) 2h2o_disp1.inp -649.05174548613297 OK ( 0.30 sec) 2h2o_disp2.inp -649.05174548613297 OK ( 0.27 sec) 2h2o_disp3.inp -649.14047694570911 OK ( 0.71 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/SE/regtest-2-2 (105 of 265) done in 129.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/SE/regtest-3-4 (116 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 6.24 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 3.81 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 6.70 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 5.91 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 5.41 sec) no-gapw-1.inp 0.243661E+04 OK ( 12.02 sec) no-gapw-2.inp 0.134947E+05 OK ( 5.36 sec) no-gapw-3.inp 0.135135E+05 OK ( 7.10 sec) no-gapw-4.inp 0.380130E+03 OK ( 10.65 sec) no-gapw-5.inp 0.163574E+05 OK ( 4.57 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 6.71 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 6.00 sec) no-gapw-1-distributed.inp 0.243668E+04 OK ( 12.26 sec) no-gapw-1-replicated.inp 0.243668E+04 OK ( 11.96 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 5.33 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 4.46 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 3.46 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 2.55 sec) no-gapw-gpw-1.inp 0.162122E+04 OK ( 3.49 sec) h2-gapw-1.inp 0.236339E+02 OK ( 1.16 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 11.17 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 9.94 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-nmr-6 (102 of 265) done in 161.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-mp2-3 (117 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504501110 OK ( 7.39 sec) H2O-trunc-auto.inp -75.99943504501110 OK ( 7.66 sec) H2O-coul-0.inp -76.02314790926960 OK ( 4.92 sec) H2O-trunc-auto-md.inp -0.752385976533E+02 OK ( 9.18 sec) CH3-trunc-auto.inp -39.13005530524276 OK ( 9.05 sec) CH3-trunc-1.inp -39.36116309744131 OK ( 13.55 sec) CH3-trunc-auto-md.inp -0.387264301930E+02 OK ( 22.43 sec) CH3-coul-0.inp -39.39910229689035 OK ( 12.73 sec) h2o-respa.inp -76.02310918725247 OK ( 60.14 sec) h2o-respa_restart.inp -76.02267217093623 OK ( 38.73 sec) H2O-id-auto.inp -88.00800458675086 OK ( 4.93 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-hfx-periodic (99 of 265) done in 199.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-sccs-2 (118 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725433883 OK ( 16.07 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726266030 OK ( 18.67 sec) Ar_mixed_cuboidal.inp -21.07447022552282 OK ( 36.17 sec) Ar_mixed_cylindrical.inp -21.07447169544830 OK ( 35.34 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467270 OK ( 4.66 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467270 OK ( 4.48 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550722 OK ( 10.89 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-ps-implicit-1-1 (107 of 265) done in 132.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-dm-ls-scf-3 (119 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049703269 OK ( 27.10 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-sccs-2 (118 of 265) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-hole-funct (120 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200276399 OK ( 15.23 sec) CH3_GPW.inp -7.299545357478262 OK ( 26.61 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-mp2-3 (117 of 265) done in 44.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005855 OK ( 17.04 sec) H2_dist_0.9_pao.inp -1.153696829899700 OK ( 18.52 sec) H2_dist_1.2_pao.inp -1.105593015895810 OK ( 15.22 sec) H2_dist_0.9_GP.inp -1.153605590905133 OK ( 1.54 sec) H2_dist_0.9_NN.inp -1.153602373735980 OK ( 4.51 sec) H2_dist_0.9_LAZY.inp -1.153510619365654 OK ( 1.57 sec) H2_GP_pot_checkforces.inp - OK ( 11.56 sec) H2_GP_overlap_checkforces.inp - OK ( 10.60 sec) H2_GP_r12_checkforces.inp - OK ( 11.66 sec) H2_LAZY_checkforces.inp - OK ( 11.39 sec) H2_NN_r12_checkforces.inp - OK ( 13.88 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-pao-4 (108 of 265) done in 125.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/MC/regtest (121 of 265) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/SE/regtest-3-2 (122 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-ot-1 H2O.inp -17.13993294347305 OK ( 5.04 sec) H2O-print.inp -17.13993294347305 OK ( 10.78 sec) H2O-OT-1.inp -17.13993288711860 OK ( 5.27 sec) H2O-OT-2.inp -17.13993271169239 OK ( 4.58 sec) H2O-OT-3.inp -17.14010565296117 OK ( 14.02 sec) H2O-OT-4.inp -17.13983663796176 OK ( 2.70 sec) H2O-OT-5.inp -17.14028120016570 OK ( 1.43 sec) H2O-OT-6.inp -17.14023441038940 OK ( 8.36 sec) H2-1.inp -0.81434928939885 OK ( 10.39 sec) H2-2.inp -0.80551808334119 OK ( 8.97 sec) H2-3.inp -0.81893458480537 OK ( 10.51 sec) Ar-14.inp -20.95260103651541 OK ( 0.77 sec) Ar-15.inp -20.94915328744440 OK ( 1.32 sec) Ar-16.inp -20.95260103651541 OK ( 0.80 sec) Ar-17.inp -20.94915310647809 OK ( 0.94 sec) Ar-18.inp -20.95260103651541 OK ( 0.81 sec) Ar-19.inp -20.94915329488925 OK ( 1.06 sec) Ar-20.inp -20.95260103651541 OK ( 0.72 sec) Ar-21.inp -20.94915329581157 OK ( 1.02 sec) H2O-7.inp -16.61131960956055 OK ( 1.09 sec) H2O-8.inp -16.81098263922690 OK ( 4.45 sec) H2O-9.inp -16.81101028393628 OK ( 2.55 sec) H2O-10.inp -16.81101154661030 OK ( 2.83 sec) H2O-OT-ASPC-1.inp -17.13993294752104 OK ( 8.71 sec) H2O-OT-ASPC-2.inp -17.13994191008365 OK ( 8.36 sec) H2O-OT-ASPC-3.inp -17.13994199189047 OK ( 11.62 sec) H2O-OT-ASPC-4.inp -17.13994198373828 OK ( 11.14 sec) H2O-OT-ASPC-5.inp -17.13993068768174 OK ( 4.85 sec) H2O-OT-ASPC-6.inp -17.13941008477993 OK ( 4.85 sec) H2O-bs_input.inp -17.13993294347305 OK ( 4.18 sec) H2O-broyden-1.inp -17.16150836032285 OK ( 8.23 sec) H2O-broyden-2.inp -17.16049547875387 OK ( 8.17 sec) H2O-inverse_up.inp -17.14017488222628 OK ( 7.82 sec) H2O-magnetic.inp 0.00000000 OK ( 3.13 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-ot-1 (103 of 265) done in 204.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-bs (123 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-polar h2o_LRraman.inp 0.00613 OK ( 1.57 sec) h2o_LRraman_loc.inp 0.00915 OK ( 26.64 sec) h2o_LRraman_noort.inp 0.02330 OK ( 11.15 sec) H2O_md_polar.inp 0.63532 OK ( 76.96 sec) xTB_LRraman.inp 0.80485 OK ( 0.42 sec) xTB_LRraman_loc.inp 0.80485 OK ( 0.41 sec) h2o_LRraman_LRI.inp 0.00426 OK ( 3.79 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-polar (110 of 265) done in 127.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-dft-filtermat (124 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414045 OK ( 2.83 sec) H2O-gapw-all.inp -75.88129901177524 OK ( 4.10 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 1.28 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 1.38 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 1.23 sec) H2O-gapwxc-gth.inp -17.16421780562357 OK ( 10.52 sec) H2S-gapw.inp -11.26886317831775 OK ( 2.71 sec) HF_gapw_all_LB.inp -98.78814781392289 OK ( 3.22 sec) OF_gapw_all_lsd_LB.inp -174.10093734894531 OK ( 6.05 sec) H-gapw-all.inp -0.49303180665610 OK ( 1.23 sec) He2-all.inp -5.00398521082518 OK ( 1.98 sec) He2-all-md.inp -5.02915069982162 OK ( 16.38 sec) H2O-gapw-gth-pvh.inp -17.16034506414045 OK ( 3.27 sec) H2O-gapw-all_noortho.inp -75.88145710711737 OK ( 5.82 sec) H2O-gapw-all_localize_noortho.inp 7.0317611594 OK ( 1.59 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 1.83 sec) Be_GAPW.inp -14.78558413889260 OK ( 1.41 sec) Na_atom.inp -154.80563563673263 OK ( 20.27 sec) h2o_dist.inp -17.10541211309453 OK ( 4.87 sec) H2S-gapw-gop.inp -11.25667348799483 OK ( 7.07 sec) H2S-gapw-ot.inp -11.03318649928661 OK ( 2.59 sec) H2S-gapw-gop-ot.inp -11.25777225805327 OK ( 7.53 sec) xrd.inp - OK ( 3.18 sec) HF_gapw_TPSS.inp -100.48458714819719 OK ( 125.87 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-gapw (101 of 265) done in 255.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 28.09 sec) JAC_us.inp -0.123302841454E+03 OK ( 28.86 sec) JAC_gen.inp -0.125331681881E+03 OK ( 29.65 sec) arginine.inp 0.109450724370E+00 OK ( 0.64 sec) arginine0.inp 0.115267385339E+00 OK ( 0.53 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.52 sec) water_reord.inp 0.183700943310E-02 OK ( 2.22 sec) phenobenz.inp 0.218738848255E+00 OK ( 0.68 sec) liquid.inp -0.857747949868E+02 OK ( 2.89 sec) wat125.inp -0.201482786158E+01 OK ( 0.99 sec) wat125_Tanneal.inp 125.767 OK ( 0.94 sec) wat125_Tanneal_restart.inp 443.013 OK ( 0.95 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 1.37 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.18 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.20 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 1.02 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 1.98 sec) acn-2.inp - OK ( 1.18 sec) H2OFe-5_75-2.inp - OK ( 1.01 sec) I3.inp 0.130398739829E+02 OK ( 0.36 sec) water_tip4p.inp -0.111390529409E-01 OK ( 2.19 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-5 (111 of 265) done in 120.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-nmr-4 (125 of 265) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-gpw-7 (126 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-kind ch2o_1.inp -22.56644338703106 OK ( 2.39 sec) ch2o_2.inp -22.56644338703106 OK ( 2.35 sec) ch2o_3.inp -59.93603129436778 OK ( 2.43 sec) ch2o_4.inp -59.93603129436778 OK ( 2.37 sec) ch2o_5.inp -22.56644338703106 OK ( 2.54 sec) ch2o_6.inp -59.93603129436778 OK ( 2.48 sec) ch2o_7.inp -22.56644338703106 OK ( 2.45 sec) ch2o_8.inp -22.56644338703106 OK ( 2.45 sec) ch2o_9.inp -22.56644338703106 OK ( 2.31 sec) H2_upf.inp -1.13501865920222 OK ( 22.73 sec) H2O_upf.inp -17.11484023961976 OK ( 45.17 sec) CH2O_upf.inp -22.74204053309953 OK ( 62.22 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-kind (109 of 265) done in 160.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-pol (127 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 7.40 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 6.40 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 7.92 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 7.06 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 7.29 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 7.97 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 7.96 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 7.36 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 7.70 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 7.12 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 6.86 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 8.14 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 7.42 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 7.39 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 27.52 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-nmr-1 (112 of 265) done in 142.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-6 (128 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649562466 OK ( 16.88 sec) almo-no-deloc.inp -137.557304847840385 OK ( 15.91 sec) s-almo-no-deloc.inp -376.100811039360622 OK ( 31.50 sec) s-almo-no-deloc-odd-ne.inp -115.255611360343565 OK ( 31.12 sec) FH-chain.inp -98.108319996509039 OK ( 11.97 sec) ion-pair.inp -115.006279639494039 OK ( 124.46 sec) LiF.inp -127.539319485667875 OK ( 62.44 sec) zero-electron-frag.inp -98.728605260076478 OK ( 21.14 sec) matrix-iterate.inp -127.379124535159349 OK ( 88.64 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-almo-2 (93 of 265) done in 411.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-ps-implicit-1-2 (129 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-ot-2 N3-1.inp -29.59821176167793 OK ( 1.16 sec) N3-2.inp -29.65932125326049 OK ( 5.48 sec) N3-3.inp -29.49104040641679 OK ( 6.06 sec) N3-4.inp -29.21393266859058 OK ( 5.79 sec) N3-5.inp -29.50636857433726 OK ( 10.13 sec) N3-6.inp -29.47155900749036 OK ( 5.89 sec) N3-7.inp -29.34245996480403 OK ( 6.64 sec) N3-8.inp -27.49588880552273 OK ( 4.13 sec) N3-9.inp -29.51855560766805 OK ( 4.05 sec) N3-10.inp -29.76885496566689 OK ( 3.16 sec) H2O-sic-ad-1.inp -16.09479367271415 OK ( 1.61 sec) H2O-sic-ad-2.inp -16.19211475613391 OK ( 2.03 sec) H-1.inp -0.48747822927140 OK ( 1.06 sec) H-2.inp -0.48747588716604 OK ( 0.99 sec) H2O-1.inp -15.42239209735920 OK ( 0.77 sec) H2O.inp -17.16150637179463 OK ( 4.03 sec) H2O-dist-1.inp -34.28553811389430 OK ( 2.36 sec) H2O-dist-2.inp -34.28553811389430 OK ( 2.40 sec) H2O-dist-3.inp -34.28553811389430 OK ( 2.39 sec) H2O-dist-4.inp -34.28553811389430 OK ( 2.35 sec) H2O-dist-8.inp -33.47012389901158 OK ( 0.63 sec) H2_trip.inp -0.71619563505474 OK ( 1.58 sec) C-sic-1.inp -5.25260234791280 OK ( 3.99 sec) C-sic-2.inp -5.28420620593517 OK ( 2.53 sec) C_ot.inp -5.33746454516257 OK ( 1.54 sec) C_fermi.inp -5.34109284627948 OK ( 1.31 sec) Al_fermi.inp -8.17296838739046 OK ( 11.81 sec) H2O-plan-2.inp - OK ( 4.16 sec) H2O-plan-3.inp - OK ( 5.02 sec) H2O-broy.inp -15.92280592863546 OK ( 1.62 sec) H2O-dist-17.inp -33.47012389901158 OK ( 0.66 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-ot-2 (113 of 265) done in 128.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/SE/regtest-2-1 (130 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668858981 OK ( 14.30 sec) Al2O3.inp -202.455703790501957 OK ( 9.73 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 8.98 sec) Co_complex.inp -134.129933981832437 OK ( 3.73 sec) N3_rp_md.inp -270.165560049583632 OK ( 27.64 sec) N3_dp_md.inp -270.165693708854633 OK ( 27.13 sec) N3_rp_dp_md.inp -270.165612978418324 OK ( 27.11 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/SE/regtest-3-4 (116 of 265) done in 124.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-dft-vdw-corr-2 (131 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931274 OK ( 11.62 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832590 OK ( 12.86 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710762994 OK ( 3.08 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850057248 OK ( 2.78 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290241285 OK ( 0.99 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605730297 OK ( 5.00 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854822981 OK ( 2.10 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835306 OK ( 10.65 sec) CH_GV09_1.0.inp -4.43307760725362 OK ( 18.69 sec) H2O_GV09_1.0.inp -13.36025091212544 OK ( 21.82 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-hole-funct (120 of 265) done in 97.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-sparsity (132 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/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 ( 15.64 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106016 OK ( 6.36 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 3.17 sec) multipole_dipole.dbg_f_real.inp -0.386351982869722 OK ( 2.25 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345726 OK ( 6.11 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 5.80 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 13.54 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621473 OK ( 10.14 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 1.16 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.59 sec) multipole_ch_dip.dbg_st.inp 0.0000000140 OK ( 4.35 sec) multipole_ch_dip_qu.dbg_st.inp 0.0000000363 OK ( 3.62 sec) multipole_ch_qu.dbg_st.inp 0.0000000514 OK ( 3.22 sec) multipole_charge.dbg_st.inp 0.0000000017 OK ( 0.63 sec) multipole_dip_qu.dbg_st.inp 0.0000000326 OK ( 3.33 sec) multipole_dipole.dbg_st.inp 0.0000000107 OK ( 4.28 sec) multipole_quadrupole.dbg_st.inp 0.0000000579 OK ( 6.28 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 2.16 sec) water_charge_array.inp -0.396436748361E-03 OK ( 2.19 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 1.55 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 1.53 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 2.87 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 2.85 sec) argon_atprop.inp -0.211229963864E+00 OK ( 3.48 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 3.68 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 10.46 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-1-4 (115 of 265) done in 144.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-admm-2 (133 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-gapw-1 CO.inp -110.24233125201636 OK ( 1.20 sec) CO_xastphh.inp -100.25171072116851 OK ( 2.85 sec) CO_xastphh_r.inp -90.51322995242398 OK ( 6.85 sec) CO_xastpfh.inp -79.09997117400263 OK ( 8.62 sec) CH3SH_xastpfh_overlap.inp -430.51912534155184 OK ( 80.10 sec) CH3SH_xastpfh_list.inp -430.51907934798271 OK ( 23.47 sec) c8_pmix_gapw_all.inp -302.63376739633412 OK ( 24.61 sec) c8_pmix_gapw_all_xashh.inp -297.77088288759808 OK ( 18.78 sec) c8_broy_gapw_all.inp -303.76231051465732 OK ( 5.37 sec) c8_broy_gapw_all_xashh.inp -296.95066303777730 OK ( 47.78 sec) CO_xastpfh_gsot.inp -79.09997113686579 OK ( 10.92 sec) CO_xastpflex.inp -104.77564814878912 OK ( 37.34 sec) CO_xastpflex_c0.3l0.7.inp -96.35025579464488 OK ( 5.28 sec) CO_xastpflex_c0.3.inp -96.24333752598650 OK ( 5.56 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-gapw-1 (106 of 265) done in 289.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-double-hybrid-2 (134 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-almo-1 almo-x.inp -137.653122943845347 OK ( 12.80 sec) almo-guess.inp -137.653042892985866 OK ( 34.06 sec) almo-scf.inp -137.652214083394568 OK ( 36.69 sec) almo-d.inp -85.963944793060492 OK ( 39.09 sec) almo-fullx.inp -137.653899517154883 OK ( 16.14 sec) almo-fullx-then-scf.inp -137.653043387275488 OK ( 26.44 sec) almo-then-wannier.inp -137.653091045560501 OK ( 16.79 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-almo-1 (114 of 265) done in 188.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/SE/regtest (135 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.05 sec) O2.inp -23.350344185743410 OK ( 5.83 sec) H2O-3.inp -23.374149178307526 OK ( 19.02 sec) N3-rp_colvar.inp -270.215634431175545 OK ( 23.65 sec) Periclase.inp -44.998481897028796 OK ( 7.21 sec) Periclase_2.inp -42.823082209124095 OK ( 14.36 sec) H2O-MNDO-KDSOd.inp -351.37908064005399 OK ( 6.75 sec) LM-KSDO.inp -5270.28169316251842 OK ( 12.71 sec) LM-KSDO-D.inp -5270.37710158088612 OK ( 18.69 sec) SiO2.inp -2190.75485610860824 OK ( 20.76 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/SE/regtest-3-2 (122 of 265) done in 137.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-dm-ls-scf-1 (136 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 1.12 sec) H2O-32-dftb-ls-8.inp -65.156509052448342 OK ( 1.11 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112380 OK ( 0.79 sec) H2_curvy-1.inp -27.808687287775598 OK ( 9.11 sec) H2_curvy-2.inp -27.808687287775598 OK ( 27.09 sec) H2_curvy-3.inp -27.808687287775598 OK ( 9.77 sec) H2O-chebyshev-01.inp -32.574187281046818 OK ( 3.08 sec) H2O-ewindow-01.inp -17.178459065025748 OK ( 15.45 sec) H2O-dft-ecube.inp -51.496123149381305 OK ( 12.54 sec) H2O-dipole.inp 0.48621123 OK ( 8.89 sec) H2O-restart-write.inp -51.496123149381305 OK ( 8.95 sec) H2O-restart-read.inp -51.496123418414058 OK ( 3.68 sec) H2O-restart-read-curvy.inp -51.496124073690723 OK ( 5.73 sec) H2O-curvy-prop.inp -17.163926787927700 OK ( 10.07 sec) H2O-dftb-tc2-1.inp -65.156509348969877 OK ( 0.90 sec) H2O-dftb-tc2-2.inp -65.156509348964875 OK ( 0.95 sec) ch4_DIIS-TRS4.inp -7.995026750654219 OK ( 4.14 sec) cho_DIIS-TRS4.inp -22.137028020221315 OK ( 4.84 sec) C_TRS4.inp -5.308352416255619 OK ( 18.88 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-dm-ls-scf-3 (119 of 265) done in 160.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-admm-dm (137 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587665 OK ( 3.27 sec) Ar-ref-2.inp -42.09263109461517 OK ( 3.73 sec) Ar-ref-3.inp -42.11488990470016 OK ( 15.56 sec) Ar-ref-4.inp -42.28547136845760 OK ( 19.39 sec) Ar-ref-5.inp -42.11488990470018 OK ( 7.46 sec) Ar-ref-6.inp -42.28547136845751 OK ( 8.38 sec) Ar-ref-7.inp -42.28547136845751 OK ( 8.19 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-sparsity (132 of 265) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-md-extrap (138 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 2.12 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 6.92 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 6.28 sec) o2-gapw-uks-1.inp 0.754417E+03 OK ( 16.21 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 1.92 sec) c2h2_list-1.inp 0.287924E+03 OK ( 9.02 sec) no_list-1.inp 0.111932E+04 OK ( 12.30 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 11.23 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 15.78 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 7.17 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 4.45 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 6.18 sec) o2-gapw-uks-restart-1.inp 0.754417E+03 OK ( 15.93 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-nmr-4 (125 of 265) done in 124.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-double-hybrid-3 (139 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 2.26 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 2.19 sec) JAC_distr.inp -0.123353543684E+03 OK ( 30.23 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.72 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.24 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 4.51 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.96 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 5.74 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 1.82 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.45 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.22 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 1.28 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 1.42 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 1.61 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 2.19 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 2.19 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 2.24 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 2.19 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 2.06 sec) cubane_15.inp 0.1143720633 OK ( 1.07 sec) cubane_0.inp 0.1143720633 OK ( 1.19 sec) cf_genpot_debug.inp - OK ( 0.54 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 3.53 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 2.33 sec) argon_ext.inp 0.184419373617E-01 OK ( 1.02 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.16 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.17 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.14 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.96 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 1.03 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.85 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.91 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.87 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-6 (128 of 265) done in 100.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-ps-implicit-2-3 (140 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 12.79 sec) MC_QS_restart.inp -51.34909000 OK ( 14.42 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 4.06 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 3.77 sec) GEMC_swap_box1.inp 0.55872200 OK ( 6.46 sec) canonical.inp 0.55333815 OK ( 0.29 sec) canonical_bias.inp 0.38566238 OK ( 0.94 sec) virial.inp -.723498E+03 OK ( 1.56 sec) hmc.inp -2.49775342 OK ( 30.79 sec) MC_QS_cluster.inp -123.50714373284488 OK ( 78.71 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/MC/regtest (121 of 265) done in 161.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-gpw-2-2 (141 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985508228 OK ( 13.40 sec) H2O_DSD-BLYP.inp -76.311305833142626 OK ( 13.20 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-double-hybrid-2 (134 of 265) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-epr-1 (142 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797673 OK ( 18.47 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672590 OK ( 20.39 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209138 OK ( 22.01 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230162 OK ( 3.68 sec) Ar_neumann.inp -21.07453252008636 OK ( 36.23 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-ps-implicit-1-2 (129 of 265) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-4 (143 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273364 OK ( 0.14 sec) c2h4.inp -311.78373390456750 OK ( 0.15 sec) ch2o.inp -475.58698781898659 OK ( 0.26 sec) ch4.inp -180.05471494670985 OK ( 0.15 sec) ch4-restart.inp -180.05471494670979 OK ( 0.09 sec) h2o.inp -348.56201315272006 OK ( 0.56 sec) h2o_lsd.inp -348.56201315083570 OK ( 0.82 sec) h2op.inp -325.35457974557687 OK ( 0.24 sec) hcn.inp -346.49686119222849 OK ( 0.15 sec) hf.inp -499.98506659307873 OK ( 0.55 sec) nh4.inp -256.98965446201584 OK ( 0.24 sec) st.inp -2068.33296097919492 OK ( 1.58 sec) ch4-ot.inp -180.05385433113005 OK ( 0.71 sec) h2o_lsd-ot.inp -348.56201309940315 OK ( 13.94 sec) O-ROKS.inp -316.09951999999998 OK ( 0.08 sec) O2-ROKS.inp -641.56947944509807 OK ( 0.91 sec) NO2-ROKS.inp -746.41195758854087 OK ( 0.77 sec) hf_z.inp -499.28113628477752 OK ( 0.69 sec) h2o_meta.inp -0.127588615393E+02 OK ( 6.40 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 ( 0.55 sec) hcn_pm6.inp -314.52868313880816 OK ( 0.49 sec) md.inp -233.396761017515473 OK ( 6.40 sec) O2-ROKS-PM6.inp -580.14588779285600 OK ( 0.91 sec) hcl.inp -279.22122951626670 OK ( 11.18 sec) hcl_ot.inp -279.22471953336878 OK ( 28.83 sec) hcl_z.inp -279.21403016786417 OK ( 9.39 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/SE/regtest-2-1 (130 of 265) done in 106.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-3 (144 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833861581 OK ( 35.78 sec) cu2cl6_m3_std.inp -169.43148332725397 OK ( 35.97 sec) cu2cl6_m1_clp6cud9.inp -183.98920658851520 OK ( 35.85 sec) cu2cl6_m3_clp6cud9.inp -183.76051965973221 OK ( 37.39 sec) o2.inp -31.67129696552279 OK ( 31.91 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-bs (123 of 265) done in 181.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-hybrid-3 (145 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246287967 OK ( 16.30 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080371466 OK ( 19.53 sec) CH3-BP-CAUCHY.inp -7.36936246287966 OK ( 16.23 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080371465 OK ( 20.11 sec) CH4-BP-MO_DIAG.inp -8.07859057522723 OK ( 10.19 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522723 OK ( 9.88 sec) CH4-BP-NONE.inp -8.07630758920402 OK ( 10.02 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-admm-2 (133 of 265) done in 108.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-excl-R (146 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523320111 OK ( 13.25 sec) CH3_B2PLYP_allelec.inp -39.834792818664020 OK ( 39.69 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-double-hybrid-3 (139 of 265) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QMMM/QS/regtest-3 (147 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.20 sec) H2OandI-dangchang.inp -0.264972264736E+01 OK ( 38.23 sec) deca_cg.inp -0.710872118265618 OK ( 0.84 sec) deca_sc.inp -0.252779471272457 OK ( 1.34 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.13 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.19 sec) nacl_cg.inp -160.303854183954797 OK ( 4.73 sec) nacl_sc.inp -160.303854183864075 OK ( 7.94 sec) quartz_cg.inp 0.110910625643E+02 OK ( 54.48 sec) quartz_sc.inp 0.110910625668E+02 OK ( 51.14 sec) flibe.inp -0.117512040363E+01 OK ( 0.35 sec) fli_small1.inp 1.310083443876858 OK ( 0.07 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-2020-09-23_12-54-56/tests/Fist/regtest-pol (127 of 265) done in 169.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-excl-G (148 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/SE/regtest H2O-MNDO.inp -351.41062851273364 OK ( 0.15 sec) c2h4.inp -311.78373390456750 OK ( 0.16 sec) ch2o.inp -475.58698781898693 OK ( 0.25 sec) ch4.inp -180.05471494670985 OK ( 0.17 sec) ch4-restart.inp -180.05471494670979 OK ( 0.09 sec) h2o.inp -348.56201315272023 OK ( 0.56 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.91 sec) h2op.inp -325.35457974557687 OK ( 0.24 sec) hcn.inp -346.49686119222849 OK ( 0.14 sec) hf.inp -499.98506659307861 OK ( 0.55 sec) nh4.inp -256.98965446201538 OK ( 0.34 sec) st.inp -2068.33296098482924 OK ( 1.64 sec) ch4-ot.inp -180.05385433113005 OK ( 0.62 sec) h2o_lsd-ot.inp -348.56201309940326 OK ( 13.71 sec) O-ROKS.inp -316.09951999999998 OK ( 0.07 sec) O2-ROKS.inp -641.56947944509864 OK ( 0.83 sec) NO2-ROKS.inp -746.41195754911928 OK ( 0.84 sec) c2h4_rm1.inp -306.76506723639005 OK ( 0.14 sec) h2op_2.inp -329.25843414661284 OK ( 2.34 sec) h2po4.inp -2630.34613336931397 OK ( 7.30 sec) geom.inp -5484.98115383715412 OK ( 12.72 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 ( 0.45 sec) H2O-MNDOD.inp -351.41062850631891 OK ( 0.84 sec) hcl.inp -277.98253318495534 OK ( 0.24 sec) brcl.inp -421.70439235613475 OK ( 0.26 sec) sih_x.inp -96.26092844300446 OK ( 0.30 sec) sih_y.inp -96.26092844300439 OK ( 0.20 sec) tio.inp -349.24954119989434 OK ( 0.36 sec) tio_noheader.inp -349.24954119989434 OK ( 0.22 sec) H2O-MNDO-si.inp -351.41062850810101 OK ( 0.13 sec) H2O-MNDO-si-nc.inp -351.41062851273364 OK ( 0.13 sec) h2o_gks.inp -312.50238362395925 OK ( 0.14 sec) h2o_gks_p.inp -312.50255232278272 OK ( 3.36 sec) h2o_gks_e.inp -312.28506268669054 OK ( 3.20 sec) ice-ewald-mol.inp -2502.02061965270195 OK ( 1.50 sec) ice-ewald-nomol.inp -2502.02061965270150 OK ( 1.46 sec) ice-ewald-r_cut.inp -2502.01852258319104 OK ( 1.55 sec) dimer_atprop.inp -697.08211512091827 OK ( 2.87 sec) h2o_vib.inp 1922.908914 OK ( 5.83 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/SE/regtest (135 of 265) done in 94.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/ATOM/regtest-2 (149 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.75 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 1.62 sec) nh3-meta-ref.inp - OK ( 0.60 sec) nh3-meta-ref2.inp - OK ( 0.24 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 1.45 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 1.39 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 1.38 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 1.48 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 1.41 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 1.48 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 1.67 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.16 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.48 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.44 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.44 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.45 sec) H2O-restraint_3x3.inp 0.769155421056E-03 OK ( 0.15 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.49 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.50 sec) loop.inp -0.110975214201E+01 OK ( 0.69 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.39 sec) cyhex.inp 0.334467445119E-01 OK ( 0.46 sec) cycbut.inp 0.146699955633E+00 OK ( 0.46 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.20 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.17 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.19 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.18 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.19 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.21 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.30 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.23 sec) acn_respa.inp -0.161228239673E+00 OK ( 1.70 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.38 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.84 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.55 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.39 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.40 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 1.38 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 1.37 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.30 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.30 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 1.40 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 1.48 sec) nh3-meta-walks_1r.inp 0.955868401522E-02 OK ( 1.47 sec) nh3-meta-walks_2r.inp 0.146633526519E-01 OK ( 1.35 sec) H2O-meta-combine.inp 0.104312613924E-02 OK ( 0.28 sec) lewis.inp -25.423499443424980 OK ( 0.66 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-4 (143 of 265) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-lrigpw (150 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641290621 OK ( 45.37 sec) Si_bulk8-2.inp -31.297821641290621 OK ( 44.91 sec) Si_bulk8-3.inp -31.297821641289932 OK ( 44.66 sec) Si_bulk8-4.inp -31.297821641288646 OK ( 44.00 sec) Si_bulk8-5.inp -31.297821642992638 OK ( 44.92 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-dft-filtermat (124 of 265) done in 228.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-lrigpw-2 (151 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.28 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.52 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.33 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.81 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.31 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.47 sec) al2o3.inp -0.281494799779E+03 OK ( 1.40 sec) al2o3-res.inp -0.281518554272E+03 OK ( 4.54 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.69 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.77 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.90 sec) nh3_dist_npt.inp -0.612567549413E+00 OK ( 0.94 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.43 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 ( 3.56 sec) NaCl.inp -0.754271873807E+02 OK ( 1.10 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.83 sec) water_2_TS.inp -0.0007023080 OK ( 7.80 sec) water_2_TS_CG.inp -0.0034700359 OK ( 17.37 sec) argon.inp -0.0001787063 OK ( 2.40 sec) 2d_pot.inp -0.3565466437 OK ( 0.12 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.74 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.74 sec) ace_ala_nme-amber.inp -0.1090707150 OK ( 0.13 sec) agpt.inp -0.292077327941E+01 OK ( 1.33 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.23 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.07 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.07 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-3 (144 of 265) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-admm-3 (152 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 6.37 sec) dftd3_t5.inp -0.00012095226817 OK ( 4.54 sec) dftd3_t6.inp -84.2986351038 OK ( 9.16 sec) dftd3_t7.inp -84.2986244998 OK ( 9.32 sec) dftd3_t8.inp -0.00115782786021 OK ( 13.76 sec) dftd3_t9.inp -0.00115772641844 OK ( 4.88 sec) dftd3_t10.inp -0.00117296325816 OK ( 4.91 sec) dftd3_t11.inp -84.2986400085 OK ( 9.37 sec) dftd3_t12.inp -0.00117296325816 OK ( 4.92 sec) dftd3_t13.inp -0.00045037056834 OK ( 1.33 sec) dftd3_t14.inp -0.00022349123009 OK ( 1.36 sec) dftd3_t15.inp -0.00022349123009 OK ( 1.32 sec) argon-vdW-DF1.inp -85.04054534692189 OK ( 3.73 sec) argon-vdW-DF2.inp -85.20254545254936 OK ( 3.73 sec) argon-vdW-DF-cx.inp -84.54205188165834 OK ( 3.75 sec) argon-vdW-DF1-C09.inp -84.50117957603344 OK ( 3.74 sec) argon-vdW-DF-optB88.inp -84.83650261177445 OK ( 8.12 sec) argon-vdW-DF-optPBE.inp -84.83934531955916 OK ( 7.93 sec) argon-vdW-DF2-b86r.inp -84.62927314675950 OK ( 3.67 sec) argon-vdW-DF-cx0p.inp -42.30331559084072 OK ( 47.19 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-dft-vdw-corr-2 (131 of 265) done in 168.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-cdft-3 (153 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216400354 OK ( 19.76 sec) si8_broy_kry.inp -31.06534449827807 OK ( 28.98 sec) si8_broy_kry_r.inp -31.06537126808497 OK ( 64.68 sec) H2O-meta-mindisp.inp -0.171442928645E+02 OK ( 18.48 sec) H2O-meta-mindisp2.inp -0.171500041401E+02 OK ( 19.23 sec) si8_broy_lsd.inp -31.14863007679921 OK ( 35.48 sec) md-01.inp -0.116386167897E+01 OK ( 21.48 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-gpw-7 (126 of 265) done in 213.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-gw-cubic (154 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245523571 OK ( 17.89 sec) CH3-BP-NONE_DM.inp -7.36784986947960 OK ( 16.51 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787149081 OK ( 19.46 sec) CH4-BP-NONE_DM.inp -8.07630758920420 OK ( 9.68 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364826 OK ( 11.36 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448825747 OK ( 8.79 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554872 OK ( 11.01 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-admm-dm (137 of 265) done in 101.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-double-hybrid-1 (155 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-md-extrap extrap-1.inp -34.29743922022097 OK ( 4.08 sec) extrap-2.inp -34.29743946996769 OK ( 4.96 sec) extrap-3.inp -34.29743946993264 OK ( 4.67 sec) extrap-4.inp -23.96815293124937 OK ( 4.80 sec) extrap-5.inp -34.29743946993264 OK ( 4.63 sec) extrap-6.inp -34.29743970377033 OK ( 4.19 sec) extrap-7.inp -24.76638357919049 OK ( 4.96 sec) extrap-8.inp -34.29743792264021 OK ( 3.71 sec) extrap-9.inp -34.29743942805254 OK ( 4.75 sec) extrap-10.inp -34.29743946993264 OK ( 4.11 sec) extrap-1-far.inp -34.03789069166116 OK ( 3.80 sec) extrap-2-far.inp -34.03789067208645 OK ( 3.74 sec) extrap-3-far.inp -34.03789067213812 OK ( 4.01 sec) extrap-4-far.inp -34.03789067214949 OK ( 3.92 sec) extrap-5-far.inp -34.03789067213812 OK ( 3.91 sec) extrap-6-far.inp -34.03789055570370 OK ( 3.76 sec) extrap-7-far.inp -34.03789064672569 OK ( 4.92 sec) extrap-8-far.inp -34.03789067213727 OK ( 3.91 sec) extrap-9-far.inp -34.03789088339516 OK ( 5.24 sec) extrap-10-far.inp -34.03789067213812 OK ( 3.97 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-md-extrap (138 of 265) done in 100.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-mp2-4 (156 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.27 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 ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.22 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 ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.20 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 ( 0.18 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 ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.25 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 ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.21 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 ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.22 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 ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.21 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-excl-R (146 of 265) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-sym-3 (157 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134865 OK ( 67.02 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400042301 OK ( 29.66 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-ps-implicit-2-3 (140 of 265) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-gpw-6-4 (158 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.18 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 ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.23 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 ( 0.23 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.21 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 ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.22 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 ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.20 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 ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.19 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 ( 0.20 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-excl-G (148 of 265) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/LIBTEST (159 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223303 OK ( 13.42 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401848 OK ( 7.29 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312668 OK ( 7.01 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702223 OK ( 15.55 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245514994 OK ( 4.89 sec) Li-hybrid-MCY3.inp -7.46323602712936 OK ( 19.49 sec) Ne-hybrid-MCY3.inp -128.86159937474014 OK ( 7.27 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-hybrid-3 (145 of 265) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-5-vib (160 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155346236472447 OK ( 18.14 sec) H2O_B2PLYP.inp -76.294872753305057 OK ( 13.10 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-double-hybrid-1 (155 of 265) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-hfx-stress (161 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 23.18 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 32.61 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 26.62 sec) NO2-EPR-keys-1.inp -0.136901E-02 OK ( 20.37 sec) H2Om.inp -75.90112324269151 OK ( 17.41 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-epr-1 (142 of 265) done in 124.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-admm-1 (162 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674842983 OK ( 16.31 sec) H2O-meta.inp -17.16168353866057 OK ( 15.94 sec) H2O-meta_res0.inp -17.16173774136890 OK ( 6.74 sec) H2O-meta_res1.inp -17.16200759021129 OK ( 3.90 sec) H2O-meta_res2.inp -17.16019189141384 OK ( 9.56 sec) H2O-meta_res3.inp -17.16211383662708 OK ( 9.78 sec) H2O-tpss.inp -34.47564039700902 OK ( 7.43 sec) H2O-tpss_new.inp -34.47564039700902 OK ( 6.86 sec) farming.inp - OK ( 8.64 sec) H2O-meta_coord.inp -0.171568202245E+02 OK ( 17.00 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 8.97 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 9.98 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-gpw-2-2 (141 of 265) done in 130.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-sym-4 (163 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.10 sec) c_27_CdSb.inp - OK ( 0.11 sec) c_27_Cementite.inp - OK ( 0.18 sec) c_27_CNCl.inp - OK ( 0.09 sec) c_27_Co2Si.inp - OK ( 0.15 sec) c_27_CrB.inp - OK ( 0.07 sec) c_27_Cu3Sb.inp - OK ( 0.10 sec) c_27_CuSbS2.inp - OK ( 0.14 sec) c_27_CuTe.inp - OK ( 0.08 sec) c_27_Fe2C.inp - OK ( 0.10 sec) c_27_FeB.inp - OK ( 0.10 sec) c_27_FeS2.inp - OK ( 0.06 sec) c_27_Ga3Pt5.inp - OK ( 0.11 sec) c_27_GeS.inp - OK ( 0.08 sec) c_27_gPu.inp - OK ( 0.09 sec) c_27_HgCl2.inp - OK ( 0.10 sec) c_27_I2.inp - OK ( 0.08 sec) c_27_KCNS.inp - OK ( 0.12 sec) c_27_MgB2C2.inp - OK ( 0.32 sec) c_27_MgB4.inp - OK ( 0.19 sec) c_27_MnP.inp - OK ( 0.10 sec) c_27_MoPt2.inp - OK ( 0.10 sec) c_27_PbCl2.inp - OK ( 0.12 sec) c_27_PtSn4.inp - OK ( 0.11 sec) c_27_ReSi2.inp - OK ( 0.08 sec) c_27_Sb2O3.inp - OK ( 0.16 sec) c_27_Sb2S3.inp - OK ( 0.17 sec) c_27_sGa.inp - OK ( 0.07 sec) c_27_SnS.inp - OK ( 0.09 sec) c_27_SSi2.inp - OK ( 0.09 sec) c_27_TiO2.inp - OK ( 0.20 sec) c_27_TiS2.inp - OK ( 0.09 sec) c_27_TlF.inp - OK ( 0.05 sec) c_28_aHg.inp - OK ( 0.07 sec) c_28_arsenic.inp - OK ( 0.07 sec) c_28_bPo.inp - OK ( 0.08 sec) c_28_CO.inp - OK ( 0.09 sec) c_28_corundum.inp - OK ( 0.14 sec) c_28_CoU.inp - OK ( 0.07 sec) c_28_CuPt.inp - OK ( 0.10 sec) c_28_Ga4Ni.inp - OK ( 0.16 sec) c_28_NH3.inp - OK ( 0.13 sec) c_28_NiSSb.inp - OK ( 0.15 sec) c_29_Al12W.inp - OK ( 0.15 sec) c_29_aN2.inp - OK ( 0.09 sec) c_29_BC8.inp - OK ( 0.07 sec) c_29_bixbyite.inp - OK ( 0.35 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 ( 0.08 sec) c_2_P2I4.inp - OK ( 0.08 sec) c_31_aMn.inp - OK ( 0.28 sec) c_31_AsCu3S4.inp - OK ( 0.09 sec) c_31_C3Pu2.inp - OK ( 0.19 sec) c_31_cl16.inp - OK ( 0.10 sec) c_31_Cu5Zn8.inp - OK ( 0.18 sec) c_31_Fe4C.inp - OK ( 0.07 sec) c_31_MgAgAs.inp - OK ( 0.13 sec) c_31_MgSnCu4.inp - OK ( 0.12 sec) c_31_SiF4.inp - OK ( 0.08 sec) c_31_sulvanite.inp - OK ( 0.12 sec) c_31_zincblende.inp - OK ( 0.08 sec) c_32_Ag2O.inp - OK ( 0.12 sec) c_32_aPo.inp - OK ( 0.09 sec) c_32_aReO3.inp - OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-sym-3 (157 of 265) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-sym-2 (164 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557464038 OK ( 21.43 sec) H2O_ADMM_MP2.inp -17.098151921327872 OK ( 32.49 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-mp2-4 (156 of 265) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-gapw-3 (165 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055038371 OK ( 6.47 sec) H2-big-2.inp -27.808422055525487 OK ( 5.92 sec) H2-big-3.inp -27.808586398677370 OK ( 5.62 sec) H2-big-4.inp -27.808505168772399 OK ( 6.02 sec) H2-big-5.inp -18.233645147452187 OK ( 2.55 sec) H2-big-6.inp -18.233645147452187 OK ( 2.26 sec) H2-big-7.inp -27.808422055038378 OK ( 11.66 sec) H2-big-8.inp -27.808422055038371 OK ( 8.91 sec) H2-big-9.inp -27.808395635728715 OK ( 5.50 sec) H2-big-10.inp -27.861568360648338 OK ( 29.25 sec) H2-big-11.inp -27.861590274146984 OK ( 55.40 sec) H2-big-12.inp -27.808422055038371 OK ( 6.02 sec) H2O-32-se-ls-2.inp -91.844809918117363 OK ( 3.61 sec) H2-big-nimages.inp -27.808422055038385 OK ( 5.76 sec) H2O-32-dftb-ls-2.inp -32.574187281046818 OK ( 0.80 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537354 OK ( 2.85 sec) H2O-32-dftb-ls-3.inp -65.156508566365318 OK ( 0.79 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-dm-ls-scf-1 (136 of 265) done in 171.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-sym-5 (166 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-cdft-3 HeH-noconstraint.inp -3.01067446615063 OK ( 5.02 sec) HeH-cdft-state-1.inp 0.048406444567 OK ( 6.61 sec) HeH-cdft-state-2.inp 1.819391902440 OK ( 7.10 sec) HeH-mixed-cdft-1.inp 509.054275709245 OK ( 1.20 sec) HeH-mixed-cdft-2.inp 509.054275709245 OK ( 1.28 sec) HeH-mixed-cdft-3.inp 544.950180202488 OK ( 1.22 sec) HeH-mixed-cdft-11.inp 616.641603574792 OK ( 1.30 sec) HeH-mixed-cdft-4.inp -2.432588089626535 OK ( 1.79 sec) HeH-mixed-cdft-5.inp -2.432588089626535 OK ( 1.74 sec) HeH-mixed-cdft-6.inp -2.438344396866898 OK ( 6.14 sec) HeH-mixed-cdft-7.inp -2.438344396866898 OK ( 6.34 sec) HeH-mixed-cdft-12.inp -2.84548287253446 OK ( 1.20 sec) HeH-mixed-cdft-8.inp 509.054275709245 OK ( 1.83 sec) HeH-mixed-cdft-9.inp -2.432588089626535 OK ( 2.64 sec) HeH-mixed-cdft-10.inp -2.438344396867937 OK ( 9.57 sec) HeH-mixed-cdft-13.inp -2.84548287253446 OK ( 1.84 sec) HeH-mixed-cdft-14.inp -2.432588089626534 OK ( 2.60 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-cdft-3 (153 of 265) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-ri-laplace-mp2 (167 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198517 OK ( 11.54 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522722 OK ( 9.66 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105874 OK ( 11.49 sec) CH4-BP-CAUCHY.inp -8.07859057522722 OK ( 9.39 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105875 OK ( 11.73 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554872 OK ( 10.77 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003745439 OK ( 10.65 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-admm-3 (152 of 265) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-pexsi (168 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.25 sec) wat_freq_norot.inp 1736.710173 OK ( 0.24 sec) wat_freq_freeze.inp -37.593284 OK ( 0.20 sec) wat_mode_sel.inp - OK ( 0.20 sec) wat_mode_sel_range.inp - OK ( 0.20 sec) wat_md_vib_init.inp 165.644 OK ( 0.12 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.70 sec) N3dye_geoopt.inp 0.5616272352 OK ( 31.73 sec) N3dye_vib_bfgs.inp 1503.827691 OK ( 7.16 sec) N3dye_vib_bfgs2.inp 1721.151829 OK ( 2.67 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 2.91 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 2.53 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.58 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 2.55 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.59 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-5-vib (160 of 265) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-sym-1 (169 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166137119 OK ( 4.91 sec) C4H10-qmmm-gauss-1.inp -27.99615935897754 OK ( 2.67 sec) C4H10-qmmm-gauss-2.inp -14.5644203760 OK ( 2.74 sec) C4H10-qmmm-gauss-3.inp -16.28646466174722 OK ( 5.24 sec) C4H10-qmmm-gauss-4.inp -14.20640099562805 OK ( 5.03 sec) C4H10-qmmm-gauss-5.inp -14.20640099562801 OK ( 5.11 sec) C4H10-qmmm-gauss-6.inp -14.20640099562875 OK ( 5.02 sec) C4H10-qmmm-gauss-7.inp -14.93841856836942 OK ( 5.06 sec) C4H10-qmmm-gauss-9.inp -14.5593809076 OK ( 2.72 sec) C4H10-qmmm-gauss-10.inp -58.7819435511 OK ( 3.04 sec) C4H10-qmmm-gauss-11.inp -69.4186451942 OK ( 7.15 sec) C11H24-qmmm-gauss-0.inp -27.4305594836 OK ( 7.71 sec) sio2-qmmm-gauss-1.inp -487.25602648637675 OK ( 5.61 sec) sio2-qmmm-gauss-2.inp -487.31898448588248 OK ( 5.64 sec) sio2-qmmm-gauss-3.inp -488.02714102072389 OK ( 2.93 sec) constr.inp -28.2314151411 OK ( 13.97 sec) C4H10-qmmm-gauss-12.inp -14.20640099562793 OK ( 4.91 sec) constr_hb_mm.inp -30.72831524249627 OK ( 9.07 sec) constr_hb_qm.inp -30.55019251858223 OK ( 9.77 sec) water_3_dist.inp -0.171314409828E+02 OK ( 2.92 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QMMM/QS/regtest-3 (147 of 265) done in 125.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-rpa-cubic-scaling (170 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 1.59 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 ( 0.06 sec) He_4.inp -1.344280962964 OK ( 0.06 sec) He_5.inp -1.408879880907 OK ( 0.08 sec) F_1.inp -24.171954774816 OK ( 0.17 sec) F_2.inp -24.171954774816 OK ( 0.19 sec) F_3.inp -24.171954774816 OK ( 0.18 sec) F_4.inp -23.517790822115 OK ( 0.12 sec) F_5.inp -23.437623684262 OK ( 0.11 sec) U.inp -25598.253318868872 OK ( 24.21 sec) Ru.inp -15.9518066199 OK ( 11.32 sec) Ru_basis.inp -15.951806619855 OK ( 0.21 sec) Ru_conf.inp -15.9897774741 OK ( 20.26 sec) atom_1.inp -0.462506882641 OK ( 0.22 sec) atom_2.inp -0.356859139125 OK ( 0.23 sec) atom_3.inp -0.462506882641 OK ( 0.25 sec) atom_4.inp -0.146531730136 OK ( 0.27 sec) atom_5.inp -0.462506882641 OK ( 0.24 sec) atom_c1.inp -0.460470116001 OK ( 0.07 sec) atom_c2.inp -0.348633649362 OK ( 0.06 sec) atom_c3.inp -0.460470116001 OK ( 0.06 sec) atom_c4.inp -0.038182392054 OK ( 0.07 sec) atom_c5.inp -0.460470116001 OK ( 0.07 sec) slater_0.inp -2.847630187388 OK ( 0.03 sec) slater_1.inp -526.292493965898 OK ( 0.04 sec) slater_2.inp -24.243036046117 OK ( 1.44 sec) slater_3.inp -2.838751324071 OK ( 0.03 sec) slater_4.inp 8.063992740899 OK ( 0.07 sec) slater_5.inp 109583.1142107928 OK ( 0.10 sec) slater_6.inp 3762956.0621810784 OK ( 0.82 sec) slater_7.inp -2.8616551247 OK ( 2.53 sec) slater_8.inp -0.1875976021 OK ( 0.08 sec) slater_9.inp -525.7615443522 OK ( 0.74 sec) slater_10.inp -2.841058209720 OK ( 0.02 sec) Hg.inp -19601.624766751116 OK ( 15.56 sec) C.inp -37.799871796427 OK ( 1.45 sec) C_ADMM.inp -37.758721798836 OK ( 0.38 sec) C_tpss.inp -37.801438870459 OK ( 1.93 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/ATOM/regtest-2 (149 of 265) done in 110.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-cdft-4-3 (171 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.42 sec) c_32_B6Cu.inp - OK ( 0.12 sec) c_32_BaHg11.inp - OK ( 0.20 sec) c_32_bcc.inp - OK ( 0.10 sec) c_32_bcristobalite.inp - OK ( 0.23 sec) c_32_Ca33Ge.inp - OK ( 0.24 sec) c_32_Ca7Ge.inp - OK ( 0.35 sec) c_32_causterite.inp - OK ( 0.27 sec) c_32_cferrite.inp - OK ( 0.87 sec) c_32_Cr23C6.inp - OK ( 0.61 sec) c_32_Cr3Si.inp - OK ( 0.12 sec) c_32_CsCl.inp - OK ( 0.07 sec) c_32_Cu2Mg.inp - OK ( 0.22 sec) c_32_Cu3Au.inp - OK ( 0.11 sec) c_32_diamond.inp - OK ( 0.18 sec) c_32_F3W3C.inp - OK ( 0.50 sec) c_32_fcc.inp - OK ( 0.17 sec) c_32_ferrite.inp - OK ( 0.16 sec) c_32_fluorite.inp - OK ( 0.26 sec) c_32_Ga4Ni3.inp - OK ( 0.41 sec) c_32_hausterite.inp - OK ( 0.24 sec) c_32_Heusler.inp - OK ( 0.33 sec) c_32_hferrite16.inp - OK ( 0.18 sec) c_32_hferrite54.inp - OK ( 0.35 sec) c_32_La2O3.inp - OK ( 0.14 sec) c_32_NaCl.inp - OK ( 0.27 sec) c_32_NbO.inp - OK ( 0.10 sec) c_32_NiTi2.inp - OK ( 0.35 sec) c_32_Pt3O4.inp - OK ( 0.12 sec) c_32_Sb2Tl7.inp - OK ( 0.20 sec) c_32_Si34.inp - OK ( 0.45 sec) c_32_Si46.inp - OK ( 0.37 sec) c_32_spinel.inp - OK ( 0.31 sec) c_32_UB12.inp - OK ( 0.29 sec) c_3_Te.inp - OK ( 0.07 sec) c_4_PbZrO3.inp - OK ( 0.10 sec) c_5_AgAuTe4.inp - OK ( 0.09 sec) c_5_AlCl3.inp - OK ( 0.10 sec) c_5_AsCu3S4.inp - OK ( 0.12 sec) c_5_aSe.inp - OK ( 0.26 sec) c_5_AsGa.inp - OK ( 0.10 sec) c_5_AsK3S4.inp - OK ( 0.18 sec) c_5_Au5Mn2.inp - OK ( 0.09 sec) c_5_AuTe2.inp - OK ( 0.14 sec) c_5_B2Pd5.inp - OK ( 0.14 sec) c_5_bSe.inp - OK ( 0.14 sec) c_5_CdTe.inp - OK ( 0.05 sec) c_5_CeNiC2.inp - OK ( 0.06 sec) c_5_CuO.inp - OK ( 0.07 sec) c_5_FeCaSi2O6.inp - OK ( 0.18 sec) c_5_GeS2.inp - OK ( 0.08 sec) c_5_HgBr2.inp - OK ( 0.07 sec) c_5_KClO3.inp - OK ( 0.08 sec) c_5_NiTi.inp - OK ( 0.07 sec) c_5_O2.inp - OK ( 0.04 sec) c_5_P84.inp - OK ( 0.83 sec) c_5_PdSn2.inp - OK ( 0.08 sec) c_5_Pu.inp - OK ( 0.10 sec) c_5_ZrO2.inp - OK ( 0.11 sec) c_7_AgZn.inp - OK ( 0.12 sec) c_7_BiI3.inp - OK ( 0.08 sec) c_7_cubane.inp - OK ( 0.13 sec) c_7_FeTiO3.inp - OK ( 0.13 sec) c_7_PdAl.inp - OK ( 0.25 sec) c_8_AlF3.inp - OK ( 0.08 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-sym-4 (163 of 265) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-1-2 (172 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.08 sec) c_17_rutile.inp - OK ( 0.12 sec) c_17_sCrFe.inp - OK ( 0.33 sec) c_17_SeTl.inp - OK ( 0.10 sec) c_17_Si2U3.inp - OK ( 0.10 sec) c_17_SiU3.inp - OK ( 0.08 sec) c_17_TCC.inp - OK ( 0.14 sec) c_17_ThH2.inp - OK ( 0.07 sec) c_17_V4Zn5.inp - OK ( 0.19 sec) c_17_zircon.inp - OK ( 0.13 sec) c_1_AsKSe2.inp - OK ( 0.12 sec) c_1_FeS2.inp - OK ( 0.12 sec) c_21_bainite.inp - OK ( 0.13 sec) c_21_bquartz.inp - OK ( 0.09 sec) c_21_CrSi2.inp - OK ( 0.08 sec) c_21_Mg2Ni.inp - OK ( 0.14 sec) c_22_Al5C3N.inp - OK ( 0.20 sec) c_22_bgraphite.inp - OK ( 0.08 sec) c_22_BN.inp - OK ( 0.08 sec) c_22_moissanite4.inp - OK ( 0.09 sec) c_22_moissanite6.inp - OK ( 0.12 sec) c_22_wurzite.inp - OK ( 0.09 sec) c_23_calcite.inp - OK ( 0.13 sec) c_23_Fe2P.inp - OK ( 0.11 sec) c_23_KAgCN2.inp - OK ( 0.20 sec) c_24_aLa.inp - OK ( 0.08 sec) c_24_AlB4Mg.inp - OK ( 0.13 sec) c_24_AlCCr2.inp - OK ( 0.11 sec) c_24_AlN3Ti4.inp - OK ( 0.21 sec) c_24_AsTi.inp - OK ( 0.11 sec) c_24_BNk.inp - OK ( 0.10 sec) c_24_CaCu5.inp - OK ( 0.09 sec) c_24_CaIn2.inp - OK ( 0.08 sec) c_24_CMo.inp - OK ( 0.12 sec) c_24_CoSn.inp - OK ( 0.10 sec) c_24_Ctb.inp - OK ( 0.10 sec) c_24_Cu2Te.inp - OK ( 0.09 sec) c_24_CuS.inp - OK ( 0.13 sec) c_24_graphite.inp - OK ( 0.10 sec) c_24_hcpA3.inp - OK ( 0.07 sec) c_24_idealo.inp - OK ( 0.09 sec) c_24_InNi2.inp - OK ( 0.11 sec) c_24_lavesC14.inp - OK ( 0.11 sec) c_24_lavesC36.inp - OK ( 0.20 sec) c_24_Li3N.inp - OK ( 0.08 sec) c_24_LiBC.inp - OK ( 0.12 sec) c_24_londsalite.inp - OK ( 0.10 sec) c_24_MoS2.inp - OK ( 0.12 sec) c_24_Na3As.inp - OK ( 0.11 sec) c_24_Ni3Sn.inp - OK ( 0.12 sec) c_24_NiAs.inp - OK ( 0.08 sec) c_24_sHex.inp - OK ( 0.08 sec) c_24_tridymite.inp - OK ( 0.10 sec) c_24_W2B5.inp - OK ( 0.19 sec) c_25_AgAuSe.inp - OK ( 0.12 sec) c_25_AlPS4.inp - OK ( 0.12 sec) c_25_BaS3.inp - OK ( 0.11 sec) c_27_aIrV.inp - OK ( 0.09 sec) c_27_aNp.inp - OK ( 0.09 sec) c_27_aS.inp - OK ( 0.18 sec) c_27_aU.inp - OK ( 0.06 sec) c_27_bP.inp - OK ( 0.05 sec) c_27_C3Cr7.inp - OK ( 0.37 sec) c_27_CaCl2.inp - OK ( 0.09 sec) c_27_CaTiO3.inp - OK ( 0.16 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-sym-2 (164 of 265) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-1-3 (173 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.09 sec) c_8_Fe2P.inp - OK ( 0.14 sec) c_8_gSe.inp - OK ( 0.05 sec) c_8_Ni3S2.inp - OK ( 0.06 sec) c_9_LiNbO3.inp - OK ( 0.11 sec) c_9_moissanite.inp - OK ( 0.13 sec) c_9_NiS.inp - OK ( 0.08 sec) c_s24_CrCl3.inp - OK ( 0.18 sec) G_C1.inp - OK ( 0.05 sec) G_C2h.inp - OK ( 0.04 sec) G_C2.inp - OK ( 0.03 sec) G_C2v.inp - OK ( 0.05 sec) G_C3h.inp - OK ( 0.05 sec) G_C3.inp - OK ( 0.06 sec) G_C3v.inp - OK ( 0.04 sec) G_C4h.inp - OK ( 0.03 sec) G_C4.inp - OK ( 0.04 sec) G_C4v.inp - OK ( 0.03 sec) G_C5h.inp - OK ( 0.05 sec) G_C5.inp - OK ( 0.08 sec) G_C5v.inp - OK ( 0.07 sec) G_C6h.inp - OK ( 0.06 sec) G_C6.inp - OK ( 0.06 sec) G_C6v.inp - OK ( 0.05 sec) G_C7h.inp - OK ( 0.09 sec) G_C7.inp - OK ( 0.06 sec) G_C7v.inp - OK ( 0.05 sec) G_C8h.inp - OK ( 0.08 sec) G_C8.inp - OK ( 0.07 sec) G_C8v.inp - OK ( 0.07 sec) G_Ci.inp - OK ( 0.06 sec) G_Cinfv.inp - OK ( 0.07 sec) G_Cs.inp - OK ( 0.05 sec) G_D2d.inp - OK ( 0.05 sec) G_D2h.inp - OK ( 0.03 sec) G_D2.inp - OK ( 0.04 sec) G_D3d.inp - OK ( 0.03 sec) G_D3h.inp - OK ( 0.04 sec) G_D3.inp - OK ( 0.03 sec) G_D4d.inp - OK ( 0.05 sec) G_D4h.inp - OK ( 0.03 sec) G_D4.inp - OK ( 0.04 sec) G_D5d.inp - OK ( 0.04 sec) G_D5h.inp - OK ( 0.06 sec) G_D5.inp - OK ( 0.03 sec) G_D6d.inp - OK ( 0.07 sec) G_D6h.inp - OK ( 0.03 sec) G_D6.inp - OK ( 0.06 sec) G_D7d.inp - OK ( 0.06 sec) G_D7h.inp - OK ( 0.05 sec) G_D7.inp - OK ( 0.06 sec) G_D8d.inp - OK ( 0.04 sec) G_D8h.inp - OK ( 0.03 sec) G_D8.inp - OK ( 0.07 sec) G_Dinfh.inp - OK ( 0.03 sec) G_Ih.inp - OK ( 0.06 sec) G_I.inp - OK ( 0.16 sec) G_Kh.inp - OK ( 0.05 sec) G_Oh.inp - OK ( 0.07 sec) G_O.inp - OK ( 0.08 sec) G_S4.inp - OK ( 0.05 sec) G_S6.inp - OK ( 0.05 sec) G_S8.inp - OK ( 0.03 sec) G_Td.inp - OK ( 0.06 sec) G_Th.inp - OK ( 0.07 sec) G_T.inp - OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-sym-5 (166 of 265) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-rtp-2 (174 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664251 OK ( 6.50 sec) c8_broy.inp -43.77621008751569 OK ( 8.52 sec) c8_broy_gop.inp -44.22132785401081 OK ( 17.39 sec) c8_broy_gapw.inp -41.31719460954822 OK ( 11.84 sec) c8_broy_gapw_gop.inp -41.82739236901334 OK ( 24.33 sec) Ne_nlcc_md.inp -70.15254024270546 OK ( 12.26 sec) c8_broy_elpa.inp -43.77621008751569 OK ( 8.72 sec) Ne_GAPW_nlcc_md.inp -70.17028025545619 OK ( 11.93 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-gpw-6-4 (158 of 265) done in 108.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-gpw-6-3 (175 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/LIBTEST test_01.inp - OK ( 12.57 sec) test_02.inp - OK ( 3.65 sec) test_pw.inp - OK ( 0.42 sec) test_pw_02.inp - OK ( 0.10 sec) test_pw_03.inp - OK ( 0.05 sec) test_pw_04.inp - OK ( 1.81 sec) test_pw_05.inp - OK ( 0.05 sec) test_cp_fm_gemm_01.inp - OK ( 1.49 sec) test_cp_fm_gemm_02.inp - OK ( 1.09 sec) eig.inp - OK ( 0.05 sec) dbcsr_mm_blas.inp - OK ( 0.10 sec) dbcsr_multistack.inp - OK ( 0.29 sec) dbcsr_types.inp - OK ( 0.31 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.46 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.46 sec) dbcsr_blocks_03.inp 21561533688.640671 OK ( 0.40 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.45 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.40 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.27 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.27 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.28 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.25 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.23 sec) dbcsr_io_1.inp - OK ( 0.12 sec) dbcsr_order_N.inp 1910924.8949438382 OK ( 9.43 sec) test_eri_mme_accuracy.inp - OK ( 6.18 sec) test_eri_mme_accuracy_longrange.inp - OK ( 6.87 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 6.49 sec) test_eri_mme_performance.inp - OK ( 8.45 sec) test_minimax.inp - OK ( 0.81 sec) test_shg_integrals_01.inp - OK ( 10.11 sec) test_shg_integrals_02.inp - OK ( 1.73 sec) grid_ref_backend_ortho.inp -21.04944231395058 OK ( 1.91 sec) grid_validate_ortho.inp -21.04944231395058 OK ( 2.09 sec) grid_ref_backend_nonortho.inp -18.04976254476880 OK ( 0.89 sec) grid_validate_nonortho.inp -18.04976254476880 OK ( 1.42 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/LIBTEST (159 of 265) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-15 (176 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731286473 OK ( 18.26 sec) H2_tz2p_lri_diag.inp -1.05776908392683 OK ( 6.25 sec) H2_tz2p_lri_ot.inp -1.10263848158835 OK ( 5.95 sec) O2_opt_lribas.inp 0.0001055025 OK ( 10.64 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 10.52 sec) O2_debug_ints.inp - OK ( 24.19 sec) H2O_lri_stress.inp -17.14960221355736 OK ( 5.47 sec) H2O_lri_inv_autoselect.inp -17.14529622380574 OK ( 2.48 sec) H2O_lri_shg.inp -10.25090613732533 OK ( 6.13 sec) H2O_lri_molopt.inp -17.16068950861565 OK ( 19.17 sec) H2O_lri_ppl.inp 0.00096169 OK ( 17.61 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-lrigpw (150 of 265) done in 135.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-hybrid-2 (177 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38599522128762 OK ( 17.41 sec) 2H2O_dpa_2.inp -34.38594662248254 OK ( 17.83 sec) 2H2O_dpa_3.inp -34.38555804767194 OK ( 18.85 sec) 2H2O_dpa_4.inp -34.32111669479912 OK ( 16.47 sec) 2H2O_dpa_5.inp -34.38555798650449 OK ( 27.54 sec) 2H2O_dpa_6.inp -34.32111668085230 OK ( 26.86 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-lrigpw-2 (151 of 265) done in 130.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-dm-ls-scf-2 (178 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920481810 OK ( 15.17 sec) RI_laplace_MP2_CH3.inp -7.261764758834427 OK ( 19.38 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732492921 OK ( 19.55 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-ri-laplace-mp2 (167 of 265) done in 57.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.14 sec) c_10_Al3Ni2.inp - OK ( 0.10 sec) c_10_aSm.inp - OK ( 0.06 sec) c_10_BaPtSb.inp - OK ( 0.09 sec) c_10_bB.inp - OK ( 1.04 sec) c_10_Bi2Te3.inp - OK ( 0.05 sec) c_10_bO2.inp - OK ( 0.06 sec) c_10_CaC6.inp - OK ( 0.09 sec) c_10_caswellsiverite.inp - OK ( 0.08 sec) c_10_Fe7W6.inp - OK ( 0.17 sec) c_10_H3Ho.inp - OK ( 0.20 sec) c_10_hgraphite.inp - OK ( 0.08 sec) c_10_LiNbO3.inp - OK ( 0.14 sec) c_10_Mo2B5.inp - OK ( 0.13 sec) c_10_omega.inp - OK ( 0.07 sec) c_10_WC.inp - OK ( 0.07 sec) c_12_Al2CdS4.inp - OK ( 0.10 sec) c_12_BPO4.inp - OK ( 0.09 sec) c_13_MoNi4.inp - OK ( 0.14 sec) c_13_PdS.inp - OK ( 0.11 sec) c_13_Te4Ti5.inp - OK ( 0.09 sec) c_14_cristaobalite.inp - OK ( 0.09 sec) c_14_keatite.inp - OK ( 0.24 sec) c_14_ST12.inp - OK ( 0.09 sec) c_15_BaS3.inp - OK ( 0.10 sec) c_15_chalcopyrite.inp - OK ( 0.11 sec) c_15_PZT.inp - OK ( 0.10 sec) c_15_stannite.inp - OK ( 0.10 sec) c_17_Al2Cu.inp - OK ( 0.09 sec) c_17_Al3Ti.inp - OK ( 0.07 sec) c_17_Al3Zr.inp - OK ( 0.10 sec) c_17_Al4Ba.inp - OK ( 0.07 sec) c_17_anatase.inp - OK ( 0.12 sec) c_17_aPa.inp - OK ( 0.07 sec) c_17_AsCuSiZr.inp - OK ( 0.15 sec) c_17_AuCu.inp - OK ( 0.09 sec) c_17_B50.inp - OK ( 0.48 sec) c_17_bBeO.inp - OK ( 0.15 sec) c_17_BCT5Si.inp - OK ( 0.07 sec) c_17_bNp.inp - OK ( 0.08 sec) c_17_bSn.inp - OK ( 0.08 sec) c_17_bU.inp - OK ( 0.13 sec) c_17_Cu2Sb.inp - OK ( 0.10 sec) c_17_CuTi3.inp - OK ( 0.09 sec) c_17_Ga2Hf.inp - OK ( 0.12 sec) c_17_gCuTi.inp - OK ( 0.12 sec) c_17_HoCoGa5.inp - OK ( 0.11 sec) c_17_In2S3.inp - OK ( 0.29 sec) c_17_In.inp - OK ( 0.08 sec) c_17_Ir3Si.inp - OK ( 0.11 sec) c_17_Mn12Th.inp - OK ( 0.16 sec) c_17_Mn3O4.inp - OK ( 0.17 sec) c_17_MoB.inp - OK ( 0.14 sec) c_17_MoSi2.inp - OK ( 0.08 sec) c_17_N2.inp - OK ( 0.08 sec) c_17_NbNi8.inp - OK ( 0.12 sec) c_17_NbP.inp - OK ( 0.11 sec) c_17_PbO.inp - OK ( 0.07 sec) c_17_PPr4.inp - OK ( 0.41 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-sym-1 (169 of 265) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-cdft-4-2 (179 of 265) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/DFTB/regtest-nonscc (180 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679E+00 OK ( 22.79 sec) ch3.inp 2.83902802E+01 OK ( 26.15 sec) ch4-admm.inp -7.10695196E+00 OK ( 24.94 sec) h2o.inp 1.26297506E+01 OK ( 17.33 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-hfx-stress (161 of 265) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-2 (181 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-gapw-3 CO.inp -113.27555193628893 OK ( 9.55 sec) CO_xastpxhh.inp -103.60211898341201 OK ( 25.16 sec) CO_xastpval.inp -113.27555193676130 OK ( 1.70 sec) CO_xastpxhh_loclist.inp -89.94440214385963 OK ( 5.64 sec) CO_xes_core1homo0.inp -112.77416154443762 OK ( 13.60 sec) CO_xes_core0.5.inp -103.51266887220309 OK ( 24.93 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-gapw-3 (165 of 265) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/SE/regtest-4 (182 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 2.13 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 2.17 sec) water_3_dist.inp -0.146090953012E-03 OK ( 2.24 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.50 sec) water_hbonds_dist.inp 0.757996144598E-04 OK ( 2.17 sec) ethene.inp 0.300193181240E-02 OK ( 0.60 sec) butane.inp 0.465913117368E-01 OK ( 1.95 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.94 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.78 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 1.78 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.94 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.66 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.60 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.65 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.54 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.29 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.70 sec) h2po4.inp -0.793833783008E+01 OK ( 1.08 sec) multi_psf.inp -0.379512460146E+01 OK ( 3.42 sec) multi_frag.inp -0.417322869047E+01 OK ( 7.45 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 4.97 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.24 sec) water_intern.inp 0.326709021725E-02 OK ( 0.10 sec) argon_msst.inp 0.400621469680E+03 OK ( 0.27 sec) argon_msst_damped.inp 0.393987889378E+03 OK ( 0.29 sec) h2.inp 0.0031286159 OK ( 0.05 sec) h2_parse.inp 0.0031286159 OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-1-2 (172 of 265) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-nmr-5 (183 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246287967 OK ( 15.45 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246287967 OK ( 15.03 sec) CH3-BP-NONE.inp -7.36784986947960 OK ( 15.27 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794172732 OK ( 19.16 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636702625 OK ( 14.87 sec) CH3-BP-NO_CORR_GAPW.inp -38.83705343348690 OK ( 21.96 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 11.66 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-admm-1 (162 of 265) done in 119.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QMMM/QS/regtest-shell-pol (184 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.66 sec) TNF2_OPLS.inp -0.0322667243 OK ( 1.02 sec) H+.inp 0.016349647995117 OK ( 0.87 sec) ef.inp 0.000237442973528 OK ( 0.03 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.45 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.23 sec) multipole_charge.inp -15.287642442896628 OK ( 0.13 sec) multipole_charge_check.inp -15.287641646632403 OK ( 0.11 sec) multipole_charge2.inp 6.596674009793626 OK ( 0.03 sec) multipole_charge3.inp 2.733060249900690 OK ( 0.04 sec) multipole_charge_dipole.inp -0.075070707584016 OK ( 0.04 sec) multipole_charge_quadrupole.inp -0.075069611498002 OK ( 0.03 sec) multipole_dipole.inp -0.010818588952921 OK ( 0.04 sec) multipole_dipole_quadrupole.inp -0.002019442612467 OK ( 0.05 sec) multipole_quadrupole.inp -0.001005395772078 OK ( 0.05 sec) multipole_zero.inp 0.113890035603410 OK ( 0.06 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 2.93 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 3.32 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855519 OK ( 2.44 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717433 OK ( 6.35 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400947 OK ( 2.56 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 2.03 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783028 OK ( 13.40 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514104731 OK ( 10.32 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.46 sec) multipole_charge.dbg_f_real.inp -0.445548301020569 OK ( 1.45 sec) multipole_charge.dbg_f_rec.inp -0.448621623307337 OK ( 0.41 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-1-3 (173 of 265) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-stress (185 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615063 OK ( 4.56 sec) HeH-cdft-newton-fd1.inp -2.432124886112240 OK ( 17.47 sec) HeH-cdft-md-newton-1-1.inp -2.438122049431568 OK ( 10.23 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661487130 OK ( 10.74 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661487130 OK ( 10.76 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966301824 OK ( 13.93 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-cdft-4-3 (171 of 265) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-hirshfeld (186 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-pexsi test_pexsi_md.inp -17.161733577341110 OK ( 13.88 sec) test_pexsi.inp -103.006481136742195 OK ( 9.62 sec) test_entropic_pexsi.inp -31.161826984912668 OK ( 24.21 sec) rho_mixing_pexsi.inp -43.839713739186479 OK ( 42.83 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-pexsi (168 of 265) done in 94.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QMMM/QS/regtest-image (187 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp 17.19 OK ( 11.04 sec) evGW_H2O_PBE_default_values.inp 17.47 OK ( 11.46 sec) G0W0_H2O_PBE_GAPW.inp 16.70 OK ( 12.28 sec) G0W0_H2O_PBE0.inp 16.72 OK ( 12.49 sec) G0W0_H2O_PBE0_30_pts.inp 15.61 OK ( 22.28 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp -17.108489005372565 OK ( 12.36 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp -13.191093644231648 OK ( 10.94 sec) G0W0_H2O_PBE_periodic.inp 16.47 OK ( 25.69 sec) G0W0_OH_PBE.inp 11.80 OK ( 18.97 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 6.89 sec) G0W0_OH_PBE_svd.inp 11.80 OK ( 19.76 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-gw-cubic (154 of 265) done in 173.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/NEB/regtest-4 (188 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.13 sec) ch2o-2.inp -5.82159061359820 OK ( 0.27 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 ( 0.10 sec) h2-2.inp -0.70875565358819 OK ( 0.09 sec) h2-3.inp -0.70875565358819 OK ( 0.07 sec) h2-4.inp -0.71042952969308 OK ( 0.23 sec) h2o-32_1.inp -131.08636939008778 OK ( 1.29 sec) h2o-32_2.inp -131.07999691054351 OK ( 1.11 sec) h2o-32_3.inp -131.07520911566402 OK ( 0.67 sec) h2o-32_4.inp -131.07520911521178 OK ( 5.71 sec) MoS.inp -2.99616182900092 OK ( 0.75 sec) n2.inp -4.86560729572791 OK ( 1.88 sec) s2.inp -4.83731808711857 OK ( 0.42 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.14 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.78 sec) h2o-32_atprop.inp -131.08636939008778 OK ( 1.29 sec) co2_1.inp -8.55586246566686 OK ( 0.14 sec) co2_2.inp -8.55586246566686 OK ( 0.11 sec) co2_3.inp -8.55586246566686 OK ( 0.11 sec) si_kp1.inp -10.06358203475393 OK ( 2.59 sec) si_kp2.inp - OK ( 16.66 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/DFTB/regtest-nonscc (180 of 265) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-meta (189 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977748 OK ( 1.04 sec) ace_ala_nme_pm6_01.inp -67.527159993652958 OK ( 3.85 sec) ace_ala_nme_pm6_02.inp -67.527159993652958 OK ( 4.14 sec) ace_ala_nme_pm6_03.inp -67.527159993652958 OK ( 3.88 sec) ace_ala_nme_pm6_04.inp -67.527160019357098 OK ( 2.45 sec) ace_ala_nme_pm6_05.inp -67.527160019357098 OK ( 2.69 sec) ace_ala_nme_pm6_06.inp -67.527160019357098 OK ( 2.66 sec) ace_ala_nme_pm6_07.inp -67.527159822622934 OK ( 3.97 sec) ace_ala_nme_pm6_08.inp -67.527159402693314 OK ( 4.26 sec) ace_ala_nme_pm6_09.inp -67.527159402693314 OK ( 4.07 sec) ace_ala_nme_pm6_10.inp -67.527164714465016 OK ( 2.29 sec) ace_ala_nme_pm6_11.inp -67.527159837484305 OK ( 2.53 sec) ace_ala_nme_pm6_12.inp -67.527159837484305 OK ( 2.51 sec) H2O-32-dftb-trs4.inp -32.574186126112380 OK ( 0.66 sec) H2O-32-dftb-ls-5.inp -65.156508922081997 OK ( 1.03 sec) H2O-32-dftb-ls-6.inp -65.156509160977748 OK ( 1.09 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-dm-ls-scf-2 (178 of 265) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-mp2-2 (190 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 2.94 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 4.77 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 3.67 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 2.98 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 3.15 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 3.56 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 1.55 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 3.56 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 1.43 sec) H2-rtp-efield.inp -0.82968796540244 OK ( 5.28 sec) H2-emd-efield.inp -0.894866854824E+00 OK ( 6.71 sec) H2-emd-efield-ramp.inp -0.886674608727E+00 OK ( 7.14 sec) H2-emd-efield-custom.inp -0.902238072012E+00 OK ( 6.37 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349549 OK ( 3.12 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701469032 OK ( 12.71 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-rtp-2 (174 of 265) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-ot-refine-2 (191 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.45 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.68 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.53 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.15 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.20 sec) H2O-32_SPME_res_2.inp -0.589934803323E+00 OK ( 0.18 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.20 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.21 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.45 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.21 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.53 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.18 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.22 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.51 sec) water_IPBV.inp -0.774426618559E+01 OK ( 1.38 sec) water_IPBV_flex.inp -0.642809999235E+01 OK ( 1.10 sec) sod.inp 0.119421504330E+02 OK ( 0.44 sec) sod2.inp 0.119421504330E+02 OK ( 0.54 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 1.74 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 1.65 sec) nacl_wat.inp -0.911029622425E+01 OK ( 4.44 sec) H2O-ST_debug.inp 0.0000019781 OK ( 7.74 sec) H2O-32_SPME_fixed_clv.inp -0.802202744326E-04 OK ( 0.80 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.81 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 8.70 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 8.46 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 1.64 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-2 (181 of 265) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-gpw-2-1 (192 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581142 OK ( 6.52 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728238 OK ( 9.48 sec) CH3-hybrid-handh-lsd.inp -39.50416074421315 OK ( 9.18 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535505 OK ( 9.59 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303153 OK ( 10.27 sec) NE-hybrid-HSE03-lda.inp -128.91384797313995 OK ( 7.22 sec) NE-hybrid-HSE06-lda.inp -128.80112152310465 OK ( 6.62 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-hybrid-2 (177 of 265) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-dft-vdw-corr-1 (193 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.54 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.60 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.55 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.50 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.57 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.62 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.62 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.56 sec) fixed_points.inp 17.200199874623529 OK ( 0.02 sec) mtd_test0.inp -0.752844452883E-02 OK ( 11.01 sec) mtd_test0_hill.inp -0.827793953457E-02 OK ( 10.83 sec) mtd_test0_cuthill.inp -0.876148634830E-02 OK ( 11.36 sec) mtd_test0_hillslow.inp -0.975271933342E-02 OK ( 10.90 sec) mtd_test0_cuthillslow.inp -0.980794744895E-02 OK ( 11.66 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-15 (176 of 265) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QMMM/DFTB/regtest (194 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615063 OK ( 4.72 sec) HeH-cdft-newton-fd1backward.inp -2.80099069897844 OK ( 4.55 sec) HeH-cdft-newton-fd2.inp -2.71319984180251 OK ( 5.86 sec) HeH-cdft-newton-fd1central.inp -2.76357560628346 OK ( 6.00 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852605913268 OK ( 16.40 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516499 OK ( 3.38 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211831978667 OK ( 19.85 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-cdft-4-2 (179 of 265) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QMMM/xTB/regtest (195 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/SE/regtest-4 4ring1.inp -596.99320478994298 OK ( 5.53 sec) 4ring2.inp -596.99253714906945 OK ( 5.73 sec) 5ring1.inp -747.21035426295259 OK ( 5.07 sec) 5ring2.inp -747.21035426295225 OK ( 5.63 sec) 5ring3.inp -747.20965558444539 OK ( 5.32 sec) 6ring1.inp -896.90110401255629 OK ( 5.30 sec) 6ring2.inp -896.90118006226976 OK ( 4.68 sec) 6ring3.inp -896.90058084917450 OK ( 5.12 sec) 6ring4.inp -896.90057395775375 OK ( 4.83 sec) 6ring5.inp -896.90289396067067 OK ( 5.23 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/SE/regtest-4 (182 of 265) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-gpw-9 (196 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260922 OK ( 4.58 sec) 2gly_IT-NEB-CV.inp -1.78745287521748 OK ( 7.14 sec) 2gly_IT-NEB-CV-res.inp -1.79824935433849 OK ( 3.33 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379294822901 OK ( 14.07 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84441041072540 OK ( 12.08 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/NEB/regtest-4 (188 of 265) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QMMM/QS/regtest-gapw (197 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117669215 OK ( 0.96 sec) h2o_ot_chol_diis_1.inp -17.13847256795213 OK ( 1.26 sec) h2o_ot_lwdn_1.inp -17.09607220197870 OK ( 0.94 sec) h2o_ot_lwdn_diis_1.inp -17.13832134601360 OK ( 1.27 sec) o2_ot_chol_1.inp -31.70785812512972 OK ( 1.15 sec) o2_ot_chol_diis_1.inp -31.82229826058682 OK ( 1.52 sec) o2_ot_lwdn_1.inp -31.70373819277847 OK ( 1.06 sec) o2_ot_lwdn_diis_1.inp -31.81621403029155 OK ( 1.51 sec) h2o_ot_precond_2.inp -15.99989407904089 OK ( 0.37 sec) h2o_ot_precond_3.inp -15.99989407904089 OK ( 0.47 sec) h2o_ot_precond_5.inp -15.99918948167219 OK ( 0.46 sec) h2o_ot_precond_6.inp -15.99918948167219 OK ( 0.47 sec) h2o_ot_precond_7.inp -15.97103079420187 OK ( 0.49 sec) h2o_ot_precond_8.inp -15.97103079420187 OK ( 0.48 sec) h2o_ot_precond_10.inp -16.03148125390909 OK ( 0.37 sec) h2o_ot_precond_11.inp -16.03148125390909 OK ( 0.43 sec) no_ot_precond_2.inp -24.42342773822931 OK ( 0.57 sec) no_ot_precond_3.inp -24.42342773822931 OK ( 0.50 sec) no_ot_precond_5.inp -24.52785846600640 OK ( 0.64 sec) no_ot_precond_6.inp -24.52785846600640 OK ( 0.66 sec) no_ot_precond_7.inp -24.50843741735971 OK ( 0.64 sec) no_ot_precond_8.inp -24.50843741735971 OK ( 0.72 sec) no_ot_precond_10.inp -24.51330398781534 OK ( 0.71 sec) no_ot_precond_11.inp -24.51330398781534 OK ( 0.67 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-ot-refine-2 (191 of 265) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-cdft-4-1 (198 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 6.88 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 6.77 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 4.43 sec) o2-gapw-uks-1.inp 0.754417E+03 OK ( 16.63 sec) o2-gapw-uks-3.inp 0.106827E+04 OK ( 15.83 sec) o2-gapw-uks-4.inp 0.766313E+03 OK ( 9.68 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-nmr-5 (183 of 265) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QMMM/QS/regtest-4 (199 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641519601 OK ( 1.22 sec) htest_2.inp -17.14603641519601 OK ( 1.28 sec) htest_3.inp -17.14603641519601 OK ( 1.33 sec) htest_4.inp -17.14603641519601 OK ( 1.17 sec) htest_5.inp -17.14603641519601 OK ( 1.14 sec) htest_6.inp -17.14603641519601 OK ( 1.64 sec) htest_7.inp -17.13771713041178 OK ( 1.49 sec) htest_8.inp -17.13771713041178 OK ( 1.62 sec) htest_9.inp -17.13771713041178 OK ( 2.08 sec) hlsd_1.inp -16.81101156813313 OK ( 2.31 sec) hlsd_2.inp -16.81101156813313 OK ( 2.91 sec) hlsd_3.inp -16.81101156813313 OK ( 2.18 sec) hlsd_4.inp -16.81101156813313 OK ( 2.25 sec) hlsd_5.inp -16.81101156813313 OK ( 2.77 sec) hlsd_6.inp -16.80070757658132 OK ( 2.97 sec) hlsd_7.inp -16.80070757658132 OK ( 3.03 sec) hlsd_8.inp -16.80070757658132 OK ( 3.85 sec) hlsd_9.inp -16.80070757658132 OK ( 3.73 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-hirshfeld (186 of 265) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/TMC/regtest (200 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2137078981 OK ( 19.33 sec) si8_lsd_broy_wc_list.inp 992.1693046022 OK ( 19.36 sec) si8_lsd_broy_wc_list_rst.inp 991.9475824109 OK ( 20.21 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 20.96 sec) c8_kerker.inp -44.11857062837845 OK ( 4.86 sec) c8_pmix.inp -43.56688833744339 OK ( 4.59 sec) c8_pmix_gapw.inp -41.11266625407829 OK ( 6.37 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-gpw-6-3 (175 of 265) done in 101.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-1-1 (201 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.16 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.19 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.17 sec) wdimmc_nonscc.inp -4.10169797261566 OK ( 0.19 sec) epc_1.inp -4.07357205844602 OK ( 0.24 sec) epc_2.inp -4.07355023693330 OK ( 0.20 sec) epc_3.inp -4.10500910796087 OK ( 0.26 sec) epc_4.inp -4.07358020377115 OK ( 0.36 sec) fdeb_1.inp - OK ( 2.64 sec) fdeb_2.inp - OK ( 2.67 sec) fdeb_3.inp - OK ( 2.19 sec) fdeb_4.inp - OK ( 3.22 sec) fdeb_5.inp - OK ( 2.28 sec) fdeb_6.inp - OK ( 3.58 sec) fdeb_7.inp - OK ( 4.74 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QMMM/DFTB/regtest (194 of 265) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-chi-1 (202 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.30 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.34 sec) wdimmc_scc.inp -5.76659939309740 OK ( 0.35 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 0.37 sec) epc_1.inp -5.77019903377017 OK ( 0.40 sec) epc_2.inp -5.77017237051011 OK ( 0.31 sec) epc_3.inp -5.77019903377017 OK ( 0.42 sec) epc_4.inp -5.77021119370205 OK ( 0.51 sec) fdeb_1.inp - OK ( 3.03 sec) fdeb_2.inp - OK ( 3.08 sec) fdeb_3.inp - OK ( 2.36 sec) fdeb_4.inp - OK ( 3.48 sec) fdeb_5.inp - OK ( 2.43 sec) fdeb_6.inp - OK ( 3.67 sec) fdeb_7.inp - OK ( 4.71 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QMMM/xTB/regtest (195 of 265) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-14 (203 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976285 OK ( 11.49 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976296 OK ( 12.18 sec) Cu-H2-qmmm-image-2.inp -1.15440438005073 OK ( 11.39 sec) Cu-H2-qmmm-image-3.inp -1.11673069976314 OK ( 18.21 sec) Cu-H2-qmmm-image-4.inp -1.11520145054555 OK ( 4.05 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QMMM/QS/regtest-image (187 of 265) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-10 (204 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/TMC/regtest TMC_walltime.inp 0.71136711932820296 OK ( 2.05 sec) TMC_1pot_H2ONH4.inp 0.20328768924022117 OK ( 0.22 sec) TMC_prot_reorder.inp 4.7761910846989535 OK ( 2.01 sec) TMC_atom_swap_test.inp 0.84895905876093902 OK ( 0.63 sec) TMC_PT.inp 0.55029051152245489 OK ( 0.25 sec) TMC_NPT.inp 4.4183527090890706 OK ( 0.66 sec) TMC_NPT_2pot.inp 4.7682876287348019 OK ( 1.79 sec) TMC_NPT_2pot_2.inp 4.7658426157334564 OK ( 1.76 sec) TMC_NPT_2pot_PT.inp 4.7855708318741730 OK ( 0.81 sec) TMC_sub_box.inp - OK ( 1.47 sec) TMC_test_restart_0.inp 0.56475525941138938 OK ( 0.16 sec) TMC_test_restart_1.inp 0.55218050338752289 OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/TMC/regtest (200 of 265) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-ot-refine (205 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052112955 OK ( 9.51 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.91 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.17 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.20 sec) dftd2_t4.inp -0.02785607360072 OK ( 6.45 sec) dftd3_t1.inp -0.00147685198763 OK ( 1.01 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.29 sec) dftd3_t3.inp -0.00021588485204 OK ( 1.35 sec) dftd3src1.inp -0.02610167828267 OK ( 9.18 sec) dftd3src2.inp -0.01190472610032 OK ( 21.87 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-dft-vdw-corr-1 (193 of 265) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-cdft-1 (206 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390001E+02 OK ( 51.58 sec) acid_water_meta.inp -79.84585655596874 OK ( 16.79 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-meta (189 of 265) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QMMM/SE/regtest_2 (207 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.37 sec) pot_input.inp 0.427871243040E-01 OK ( 0.11 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.14 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.11 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.13 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.13 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.14 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.12 sec) gmax.inp -0.108299222629E+01 OK ( 0.16 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.22 sec) argon_muc.inp -0.417066334171E+00 OK ( 1.70 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 1.71 sec) argon.inp -0.211229963864E+00 OK ( 1.42 sec) argon_npt.inp -0.205974024480E+00 OK ( 1.33 sec) water_1.inp 0.374760458659E-02 OK ( 2.30 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.33 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.34 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.29 sec) water_2.inp 0.268336530288E-02 OK ( 2.14 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 2.05 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-1-1 (201 of 265) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-mp2-1 (208 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612490504 OK ( 46.63 sec) H2O-02.inp -17.157097357548068 OK ( 24.60 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-mp2-2 (190 of 265) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-gapw-2 (209 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 1.39 sec) argon-nose.inp -0.169562375558E+00 OK ( 1.64 sec) argon-csvr.inp -0.170032262039E+00 OK ( 1.47 sec) argon-gle.inp -0.178882251343E+00 OK ( 1.70 sec) argon-gle_r.inp -0.170320310331E+00 OK ( 1.72 sec) water_mm3.inp 0.003534941656640 OK ( 0.02 sec) lamol.inp 0.808816509404E+00 OK ( 4.19 sec) imp_test_11.inp 0.804574647188983 OK ( 0.05 sec) imp_test_12.inp 0.804574647188983 OK ( 0.08 sec) imp_test_21.inp 0.804574647188983 OK ( 0.06 sec) imp_test_22.inp 0.804574647188983 OK ( 0.05 sec) opbend_test.inp 3.691532536434223 OK ( 0.11 sec) 11_exvdw_12_exei.inp 1.750198649929873 OK ( 0.04 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.07 sec) 12_exvdw_12_exei.inp 1.313453412771051 OK ( 0.07 sec) 12_exvdw_12_exei_list_1.inp -3.667038449883563 OK ( 0.06 sec) 12_exvdw_12_exei_list_1_check.inp -3.667038449883563 OK ( 0.07 sec) 12_exvdw_12_exei_list_2.inp 1.750198649929873 OK ( 0.04 sec) 12_exvdw_12_exei_list_2_c.inp 1.750198649929873 OK ( 0.07 sec) 12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.06 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.05 sec) ignore.inp -0.911636536623E-06 OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-14 (203 of 265) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QMMM/QS/regtest-2-erf (210 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10962552566768 OK ( 33.48 sec) C2H4_GRRM.inp -13.92453880694740 OK ( 0.95 sec) h2o_GRRM.inp 1465.664690 OK ( 4.27 sec) C2H4_frozen_GRRM.inp -13.92453880694740 OK ( 0.86 sec) h2o_frozen_GRRM.inp 872.278455 OK ( 2.83 sec) C2H4_SCINE.inp -13.13721155240700 OK ( 1.35 sec) h2o_SCINE.inp 1465.664690 OK ( 3.83 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-gpw-9 (196 of 265) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-md-lgvregion (211 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.27 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.28 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.28 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.30 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.34 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.27 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 1.52 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 1.50 sec) nh3-meta-2.inp 0.646119453310E-02 OK ( 1.56 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 1.53 sec) nh3-meta-4.inp 0.152944525815E-01 OK ( 2.59 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 2.57 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 2.72 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.63 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 1.56 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 1.54 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 1.56 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-10 (204 of 265) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QMMM/QS/regtest-2-swave (212 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.541352 OK ( 27.54 sec) H2-vib_tc.inp -5.75138548 OK ( 26.56 sec) H2O-2.inp -17.14619644944913 OK ( 2.85 sec) H2O-3.inp -17.14553123442894 OK ( 2.73 sec) H2O-4.inp -17.14677584577025 OK ( 2.81 sec) ZrO.inp -62.20520122490133 OK ( 3.40 sec) Ar-12.inp -21.04251999575907 OK ( 2.21 sec) Ar-13.inp -21.12624107439710 OK ( 2.13 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-gpw-2-1 (192 of 265) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-8 (213 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741138 OK ( 7.10 sec) crys_per_qmmm_anal.inp -0.03306937253967 OK ( 6.49 sec) crys_per_qmmm_spln.inp -0.03306936689256 OK ( 7.26 sec) crys_per_qmmm_none.inp -0.08375440741159 OK ( 3.53 sec) acn-qmmm-re.inp -14.78512402427873 OK ( 1.94 sec) acn-conn-1.inp -291.98859131207064 OK ( 7.76 sec) wat_nacl.inp -16.691503876247427 OK ( 6.33 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QMMM/QS/regtest-4 (199 of 265) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-cdft-2 (214 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615063 OK ( 4.66 sec) HeH-cdft-secant.inp -2.43380161366978 OK ( 7.39 sec) HeH-cdft-broyden-bt1.inp -2.43247404298131 OK ( 12.03 sec) HeH-cdft-broyden-bt2.inp -2.43226496743082 OK ( 11.35 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270788890017 OK ( 8.65 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-cdft-4-1 (198 of 265) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-almo-eda (215 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429563265 OK ( 51.89 sec) input_shell.inp -178.836492433176886 OK ( 51.80 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QMMM/QS/regtest-shell-pol (184 of 265) done in 106.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-gauss (216 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830623746 OK ( 2.10 sec) h2o_ot_refine_2.inp -17.09533893327905 OK ( 2.12 sec) h2o_ot_refine_diis_1.inp -17.16034285286430 OK ( 2.40 sec) h2o_ot_refine_diis_2.inp -17.13286784415029 OK ( 2.17 sec) o2_ot_refine_1.inp -31.50322326962597 OK ( 3.21 sec) o2_ot_refine_2.inp -31.29867256671333 OK ( 3.10 sec) o2_ot_refine_diis_1.inp -31.68975974949756 OK ( 3.75 sec) o2_ot_refine_diis_2.inp -31.26277230138909 OK ( 3.71 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 3.59 sec) o2_ot_refine_roks.inp -31.23722653728788 OK ( 3.00 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-ot-refine (205 of 265) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/SE/regtest-3-3 (217 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 7.60 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 7.32 sec) O2-uks-chi-gpw-1.inp 0.102375E+03 OK ( 17.28 sec) O2-uks-chi-gpw-2.inp 0.102375E+03 OK ( 16.97 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-chi-1 (202 of 265) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-epr-2 (218 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 1.61 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 1.82 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 1.86 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 1.66 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 1.23 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 1.87 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 1.40 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 1.79 sec) Si_tersoff_qmmm.inp -3418.06809308972379 OK ( 12.18 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QMMM/SE/regtest_2 (207 of 265) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-ot-1-vib (219 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046728829 OK ( 9.38 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973526 OK ( 9.72 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475109 OK ( 27.02 sec) H2O-qmmm-hfx.inp -0.176043379384E+02 OK ( 11.81 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QMMM/QS/regtest-gapw (197 of 265) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-elpa-qr (220 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/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 ( 0.03 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 ( 0.02 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 ( 0.03 sec) gcd.pcd.inp -0.210803365501400 OK ( 0.03 sec) gc_.gcd.inp -0.195304427242750 OK ( 0.04 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 ( 0.02 sec) pcd.pcd.inp -0.247802765044786 OK ( 0.04 sec) pc_.gcd.inp -0.186788602367862 OK ( 0.02 sec) pc_.gq_.inp -0.212546527552354 OK ( 0.04 sec) pc_.pcd.inp -0.190337985083343 OK ( 0.04 sec) pc_.pq_.inp -0.251871329336476 OK ( 0.04 sec) p_d.g_d.inp 0.001676117356686 OK ( 0.04 sec) p_d.p_d.inp 0.003912081049702 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-gauss (216 of 265) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-all-electron (221 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668620 OK ( 7.24 sec) water-cdft-1.inp 7.980507208154 OK ( 1.21 sec) water-cdft-2.inp 7.980507208154 OK ( 1.30 sec) water-cdft-3.inp 7.980507208154 OK ( 1.23 sec) water-cdft-4.inp 7.980507208154 OK ( 1.24 sec) water-cdft-5.inp 7.980507208154 OK ( 1.31 sec) water-cdft-6.inp 7.980507208154 OK ( 1.24 sec) water-cdft-9.inp 9.993315307080 OK ( 15.79 sec) water-cdft-7.inp 7.895327942825 OK ( 1.28 sec) water-cdft-8.inp 7.980463707323 OK ( 1.16 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-cdft-1 (206 of 265) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-hybrid-1 (222 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994162 OK ( 3.96 sec) NO2-ROKS.inp -203.77833570926913 OK ( 9.26 sec) C-levelshift.inp -37.44694658478190 OK ( 4.24 sec) H2-pbe-restart-run.inp -0.60698327541571 OK ( 12.38 sec) H2-pbe-restart-rerun.inp -0.60698327541577 OK ( 3.04 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-gapw-2 (209 of 265) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/FARMING/regtest-1 (223 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644795370 OK ( 0.76 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061194752 OK ( 0.77 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560860539 OK ( 0.70 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633006 OK ( 0.78 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602229220 OK ( 0.73 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696652391 OK ( 0.77 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682583391 OK ( 0.74 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166177299 OK ( 0.73 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069124780 OK ( 0.78 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474163768 OK ( 0.79 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340554066 OK ( 0.78 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023092268 OK ( 0.90 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456137751 OK ( 1.07 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018772545 OK ( 3.19 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925145250 OK ( 3.22 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718380872 OK ( 3.50 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753630216 OK ( 4.53 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QMMM/QS/regtest-2-erf (210 of 265) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/TMC/regtest_ana_post_proc (224 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615063 OK ( 4.50 sec) He+-noconstraint.inp -2.05007934458370 OK ( 0.82 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.90 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.87 sec) HeH-cdft-2.inp 1.599542796625 OK ( 1.03 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.91 sec) HeH-cdft-4.inp 1.707100731286 OK ( 1.02 sec) HeH-cdft-9.inp 0.000000000000 OK ( 1.08 sec) HeH-cdft-5.inp 0.1451730892982 OK ( 2.44 sec) HeH-cdft-6.inp 0.1451730892982 OK ( 2.49 sec) HeH-cdft-7.inp 0.1451730892982 OK ( 2.52 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.88 sec) HeH-cdft-10.inp -0.000000000000 OK ( 1.08 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-cdft-2 (214 of 265) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/FE/regtest-1 (225 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 4.97 sec) G87_2.inp -0.145433971013E+01 OK ( 4.93 sec) G96.inp -0.136974966200E+01 OK ( 4.66 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 5.08 sec) water.inp -0.217671791224E-04 OK ( 2.24 sec) water_vel.inp 0.326955141886E-03 OK ( 2.12 sec) water_2.inp 0.210987116850E-02 OK ( 2.22 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-8 (213 of 265) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-9 (226 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521129396 OK ( 0.77 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408328614 OK ( 0.76 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208429054 OK ( 0.72 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743870 OK ( 0.77 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860732481 OK ( 0.79 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918723142 OK ( 0.79 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951300649 OK ( 0.71 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786989874 OK ( 0.71 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967973300 OK ( 0.74 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135887319 OK ( 0.75 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144759367 OK ( 0.75 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635715764 OK ( 0.84 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153531198 OK ( 0.86 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103490553 OK ( 0.94 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954616097 OK ( 1.15 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259601245 OK ( 1.47 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462798298 OK ( 8.53 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QMMM/QS/regtest-2-swave (212 of 265) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-ot-refine-3 (227 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235008402 OK ( 17.45 sec) Li.inp -7.442887463667493 OK ( 27.79 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-mp2-1 (208 of 265) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-11 (228 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/TMC/regtest_ana_post_proc TMC_ana_create_traj_without_ana.inp - OK ( 0.71 sec) TMC_ana_density.inp 0.13965929400215982 OK ( 0.13 sec) TMC_ana_G_R.inp 5.1211942058198472E-003 OK ( 0.18 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 ( 0.22 sec) TMC_ana_extend_trajectory.inp - OK ( 0.74 sec) TMC_ana_restart.inp 0.75766069922260437 OK ( 0.21 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/TMC/regtest_ana_post_proc (224 of 265) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-as (229 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350497029788 OK ( 4.27 sec) langevin_regions-2.inp -34.29678091855286 OK ( 4.34 sec) langevin_regions-3.inp -34.28350497029788 OK ( 4.38 sec) langevin_regions-4.inp -34.28727330165505 OK ( 4.36 sec) langevin_regions-5.inp -34.36743843099526 OK ( 5.68 sec) langevin_regions-6.inp -34.36335813031225 OK ( 5.54 sec) langevin_regions-7.inp -34.37404120268281 OK ( 5.41 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-md-lgvregion (211 of 265) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-rtp-1 (230 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073054573 OK ( 32.50 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-almo-eda (215 of 265) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-13 (231 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/FARMING/regtest-1 farming-1.inp - OK ( 1.79 sec) farming-2.inp - OK ( 1.80 sec) farming-3.inp - OK ( 1.01 sec) farming-4.inp - OK ( 1.76 sec) farming-5.inp - OK ( 2.19 sec) farming-6.inp - OK ( 0.77 sec) farming-7.inp - OK ( 1.82 sec) farming-8.inp - OK ( 1.85 sec) farming-9.inp - OK ( 0.25 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/FARMING/regtest-1 (223 of 265) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-nmr-3 (232 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377881088 OK ( 4.85 sec) wfn_ex2.inp -636.12635360967465 OK ( 4.05 sec) wfn_ex3.inp -636.12635356502699 OK ( 5.14 sec) wfn_ex4.inp -636.12635359100341 OK ( 5.48 sec) H2O-4.inp -636.04298707892212 OK ( 8.56 sec) LiH.inp 1.045281E+01 OK ( 1.86 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/SE/regtest-3-3 (217 of 265) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/NEB/regtest-2 (233 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 5.34 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 5.87 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 12.48 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-all-electron (221 of 265) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-cdft-3-1 (234 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.83 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.42 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.47 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.81 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.71 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.49 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.82 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.56 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.45 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.58 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.50 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.58 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.50 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-9 (226 of 265) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-mom-1 (235 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.43 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.47 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.45 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.46 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 ( 0.48 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.45 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.48 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.44 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.51 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.45 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.48 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-11 (228 of 265) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/NEB/regtest-1 (236 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088575 OK ( 6.64 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104154 OK ( 6.69 sec) H2O-hybrid-pbe0.inp -76.31995335312668 OK ( 7.17 sec) H2O-hybrid-b3lyp.inp -76.37338940401848 OK ( 6.83 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-hybrid-1 (222 of 265) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-pao-3 (237 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 19.16 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 8.69 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 10.87 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-epr-2 (218 of 265) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/optimize_input/regtest-1 (238 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715683762 OK ( 1.82 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715683762 OK ( 1.60 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200232661 OK ( 2.35 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200232661 OK ( 2.36 sec) h2o_ot_refine_3.inp -17.08884672065213 OK ( 1.17 sec) h2o_ot_refine_4.inp -17.11857283464187 OK ( 0.94 sec) o2_ot_refine_3.inp -31.60858514413144 OK ( 1.38 sec) o2_ot_refine_4.inp -31.58768162895720 OK ( 1.27 sec) h2o_ot_precond_1.inp -16.05766867329444 OK ( 0.48 sec) h2o_ot_precond_2.inp -16.06790080254975 OK ( 0.34 sec) h2o_ot_precond_3.inp -16.02559849783370 OK ( 0.49 sec) h2o_ot_precond_4.inp -15.85782186391530 OK ( 0.41 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-ot-refine-3 (227 of 265) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-spin-spin-1 (239 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-13 pc-222.inp -0.176219641248E+02 OK ( 11.45 sec) check_ex_14.inp 0.005020140884419 OK ( 0.15 sec) test_ex_14.inp 0.005020140884419 OK ( 0.16 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.20 sec) H2O2_auto_excl.inp 1.344430914415782 OK ( 0.03 sec) H2O2_topo_excl.inp 1.351188670996930 OK ( 0.02 sec) SF6_auto_excl.inp 0.036554090374405 OK ( 0.02 sec) SF6_topo_excl.inp 0.050504879801888 OK ( 0.03 sec) Pt_1H2O_eam_tersoff.inp -0.323317211983553 OK ( 0.08 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-13 (231 of 265) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-properties/resp (240 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 7.35 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 7.71 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 8.18 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/FE/regtest-1 (225 of 265) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-nmr-2 (241 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-as h2o.inp -17.12434837130649 OK ( 4.08 sec) be.inp -14.49107600944465 OK ( 18.92 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-as (229 of 265) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/SE/regtest-3-1 (242 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.19 sec) driver.inp 0.1072347063760515E+03 OK ( 0.70 sec) driver-restart.inp 0.1076965059321589E+03 OK ( 1.17 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.39 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/optimize_input/regtest-1 (238 of 265) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-field (243 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775334 OK ( 2.38 sec) 2gly_CI-NEB.inp -0.18925537289847 OK ( 2.12 sec) 2gly_EB-NEB.inp 49.27319370383144 OK ( 2.33 sec) 2gly_IT-NEB.inp 0.38518828458659 OK ( 1.90 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/NEB/regtest-1 (236 of 265) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/FE/regtest-3 (244 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564980 OK ( 4.57 sec) H2plus-rtp-1.inp -0.52809706564980 OK ( 1.82 sec) H2-rtp.inp -0.90223968349591 OK ( 3.30 sec) H2-emd.inp -0.902240019418E+00 OK ( 4.13 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 3.04 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 5.14 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-rtp-1 (230 of 265) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-optbas (245 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153343 OK ( 1.80 sec) He_pao_initguess_exp.inp -2.888972913350785 OK ( 1.16 sec) He_pao_initguess_fock.inp -2.888972913350785 OK ( 1.11 sec) He_pao_initguess_rotinv.inp -2.888972913350785 OK ( 1.09 sec) He_pao_initguess_gth.inp -2.888972913350785 OK ( 1.19 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-pao-3 (237 of 265) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-elpa (246 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604388 OK ( 2.57 sec) 2gly_DIIS-NEB.inp -2.62726002521105 OK ( 2.20 sec) 2gly_DIIS-SD-NEB.inp -0.92697352460281 OK ( 1.70 sec) 2gly_DIIS-SD-2.inp -1.06490775790866 OK ( 2.34 sec) 2gly_DIIS-DNEB.inp -1.91989337360661 OK ( 2.22 sec) 2gly_DIIS-SM.inp 1.75820641299357 OK ( 2.15 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/NEB/regtest-2 (233 of 265) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-linearscaling (247 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-field efield.inp - OK ( 0.44 sec) dfield.inp - OK ( 0.29 sec) efield_md.inp 0.374760458659E-02 OK ( 1.94 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-field (243 of 265) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/SWARM/regtest-glbopt-1 (248 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.432163E-02 OK ( 13.54 sec) LiH-stress-lda-uks.inp -5.413E-02 OK ( 16.88 sec) LiH-stress-pbe-rks.inp 3.105924E-01 OK ( 16.38 sec) LiH-stress-pbe-uks.inp 1.151E-01 OK ( 23.31 sec) SiC-stress-pbe-nlcc.inp -1.846324E+01 OK ( 12.81 sec) SiC-stress-tpss.inp 1.331451E+00 OK ( 71.95 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-stress (185 of 265) done in 160.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-elpa H2O-6.inp -17.14603641519601 OK ( 1.15 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-elpa (246 of 265) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/TAMC/regtest (249 of 265) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS (250 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555827 OK ( 0.71 sec) H-0.inp -0.319258384771667 OK ( 0.19 sec) H2-0.inp -0.993280881213762 OK ( 0.44 sec) H2.inp -0.037305167769230 OK ( 0.27 sec) H2O-MNDO.inp -12.913048351744973 OK ( 1.79 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/SE/regtest-3-1 (242 of 265) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/NEB/regtest-3 (251 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615063 OK ( 4.86 sec) HeH-cdft-state-1.inp 0.048406444567 OK ( 6.34 sec) HeH-cdft-state-2-reversed.inp -1.819391902440 OK ( 6.65 sec) HeH-mixed-cdft-reversed-1.inp 616.641603574791 OK ( 1.85 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-cdft-3-1 (234 of 265) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-lsroks (252 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 1.66 sec) 2gly_IT-NEB-res.inp 0.38518828458659 OK ( 1.65 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/NEB/regtest-3 (251 of 265) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QMMM/QS/regtest-lrigpw (253 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.57 sec) LJ10_minhop_2.inp -0.28422123E-01 OK ( 0.50 sec) LJ10_mincrawl_1.inp -0.28422190E-01 OK ( 3.52 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/SWARM/regtest-glbopt-1 (248 of 265) done in 7.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 5.57 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 3.74 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/FE/regtest-3 (244 of 265) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/FE/regtest-2 (254 of 265) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-fftw (255 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 2.68 sec) ch4-gapw-issc-2.inp 0.1124132863261999E+01 OK ( 2.77 sec) no-gapw-issc-1.inp 0.2411285287384755E+03 OK ( 2.96 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 1.43 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 2.20 sec) he-polar-1.inp 0.136258E+02 OK ( 1.11 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-spin-spin-1 (239 of 265) done in 17.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 1.65 sec) w3-filter.inp -51.14051793253523 OK ( 3.86 sec) w3-filter-2.inp -78.30555080313957 OK ( 1.50 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-linearscaling (247 of 265) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-quip (256 of 265) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/ATOM/regtest-libxc (257 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 15.04 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 7.22 sec) no-gapw-nics.inp 0.165144E+05 OK ( 4.46 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-nmr-3 (232 of 265) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-plumed2 (258 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-quip Quip_Cu_LJ.inp 1232949.871903293998912 OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-quip (256 of 265) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-sto (259 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-plumed2 water.inp -0.000549916245559 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-plumed2 (258 of 265) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-ri-laplace-mp2-cubic (260 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/ATOM/regtest-libxc C_tpss_libxc.inp -37.642908568791 OK ( 2.02 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/ATOM/regtest-libxc (257 of 265) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-dm-ls-scf-4 (261 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 1.11 sec) CH3OH_periodic.inp 2.456029 OK ( 1.16 sec) graphite.inp -1.073313 OK ( 6.65 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 1.16 sec) graphite_REPEAT.inp 0.006058 OK ( 6.56 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-properties/resp (240 of 265) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-almo-trustr (262 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026097472 OK ( 4.65 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QMMM/QS/regtest-lrigpw (253 of 265) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-nlmo (263 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524418272 OK ( 3.36 sec) h2o_pbe_mom_s1.inp -16.95846444426298 OK ( 2.90 sec) h2o_pbe_mom_s2.inp -16.85959056543651 OK ( 3.44 sec) h2o_pbe_mom_s3.inp -16.81975343065704 OK ( 2.90 sec) h2o_pbe_t1.inp -16.96729857610811 OK ( 4.13 sec) h2o_pbe_mom_t2.inp -16.87080862224983 OK ( 3.44 sec) h2o_pbe_mom_t3.inp -16.82720533371021 OK ( 3.28 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-mom-1 (235 of 265) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-hfx-ri (264 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 5.43 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/FE/regtest-2 (254 of 265) done in 7.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-lsroks O2.inp -31.43642997434282 OK ( 6.45 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-lsroks (252 of 265) done in 8.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 16.48 sec) he2_bug_disp.inp 0.144732E+03 OK ( 3.02 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-nmr-2 (241 of 265) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-gal19 (265 of 265) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-fftw H2-big-1.inp -28.149134408983684 OK ( 5.44 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-fftw (255 of 265) done in 7.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-elpa-qr si128-elpa.inp 0.24150048519604 OK ( 19.66 sec) si128-elpa-qr.inp 0.24150048519604 OK ( 19.95 sec) si128-elpa-qr-unsafe.inp 0.24150048519604 OK ( 20.05 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-elpa-qr (220 of 265) done in 63.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS C.inp -5.33863059845550 OK ( 12.11 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS (250 of 265) done in 13.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/TAMC/regtest dimer.inp -31.336010759776880 OK ( 16.70 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/TAMC/regtest (249 of 265) done in 19.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845323 OK ( 4.53 sec) opt-1.inp -.46916008E+03 OK ( 18.47 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-optbas (245 of 265) done in 25.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-sto H2O_t1.inp -75.65968909945876 OK ( 14.45 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-sto (259 of 265) done in 16.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-gal19 test_gal.inp -2.717713309171474 OK ( 11.14 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/Fist/regtest-gal19 (265 of 265) done in 13.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.010078 OK ( 5.60 sec) H2O-VIB-MS-INT-2.inp 0.010078 OK ( 5.33 sec) vib-mixed.inp 2160.693948 OK ( 14.71 sec) dip-mixed.inp -17.248506334913035 OK ( 3.96 sec) vib-int-mixed.inp 2284.489403 OK ( 56.13 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-ot-1-vib (219 of 265) done in 90.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705911034 OK ( 1.94 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705911034 OK ( 1.77 sec) H2O-dft-ls-PROOT3.inp -17.031737715858672 OK ( 1.82 sec) H2O-dft-ls-PROOT4.inp -17.031737702676615 OK ( 1.24 sec) H2O-dft-ls-PROOT5.inp -17.031737600350898 OK ( 1.84 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706154917 OK ( 1.65 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706154917 OK ( 1.19 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706154914 OK ( 1.23 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706154839 OK ( 1.21 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706161355 OK ( 1.21 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.031737705911041 OK ( 1.18 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.031737705911034 OK ( 1.17 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.031737706154917 OK ( 1.16 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.031737706154914 OK ( 1.17 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.031737706154910 OK ( 1.19 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.031737706154914 OK ( 1.17 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-dm-ls-scf-4 (261 of 265) done in 31.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.160104846591906 OK ( 11.39 sec) Cubic_RPA_H2O_check_filtering.inp -17.160104848867064 OK ( 11.57 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159935900226 OK ( 7.27 sec) Cubic_RPA_CH3.inp -7.414901056475242 OK ( 17.54 sec) Cubic_RPA_H2O_standard_svd.inp -17.160081386947514 OK ( 10.19 sec) RPA_kpoints_H2O.inp -17.384612021187724 OK ( 77.06 sec) RPA_kpoints_H2O_batched.inp -17.384612021220558 OK ( 121.44 sec) RPA_kpoints_from_Gamma_H2O.inp -17.384615079520710 OK ( 21.67 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-rpa-cubic-scaling (170 of 265) done in 284.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp -17.006591086718547 OK ( 14.65 sec) RI_laplace_cubic_MP2_CH3.inp -7.262098964944112 OK ( 16.52 sec) RI_laplace_cubic_MP2_CH3_svd.inp -7.262098964944104 OK ( 16.20 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-ri-laplace-mp2-cubic (260 of 265) done in 50.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-nlmo pipek_C6H6.inp 177.2020586602 OK ( 23.36 sec) Si-nlmos.inp 118.5296581662 OK ( 22.99 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-nlmo (263 of 265) done in 49.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-almo-trustr BN-cg.inp -101.701385725781762 OK ( 31.87 sec) FHchain-dogleg.inp -99.282984855903322 OK ( 51.47 sec) water-ionic-md-cauchy.inp -33.942337065602850 OK ( 12.79 sec) ice-block-diag-trustr.inp -137.557304501041472 OK ( 46.30 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-almo-trustr (262 of 265) done in 145.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-hfx-ri H2O-hfx-coulomb.inp -75.93799524357175 OK ( 9.84 sec) H2O-hfx-identity.inp -75.70775582873627 OK ( 6.83 sec) H2O-hfx-periodic-ri-truncated.inp -66.83226303454221 OK ( 28.25 sec) H2O-hybrid-b3lyp.inp -76.15358900494024 OK ( 1.79 sec) CH-hfx-ri-mo.inp -37.91967383839940 OK ( 1.62 sec) CH-hfx-ri-rho.inp -38.26006228326009 OK ( 16.42 sec) CH3-ADMM.inp -7.36918928538334 OK ( 10.40 sec) CH3-hfx-converged.inp -7.21317273072273 OK ( 39.24 sec) Ne-hybrid-periodic-shortrange.inp -772.82989949175533 OK ( 41.57 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/tests/QS/regtest-hfx-ri (264 of 265) done in 161.00 sec -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-09-23_12-54-56 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=263.75, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=96.68259999999948, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=71.30199999999977, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=44.174999999999955, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=26.137999999999998, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=13.698000000000011, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3387 Total number of tests 3387 GREPME 0 0 3387 0 3387 X Summary: correct: 3387 / 3387; 44min Status: OK -------------------------------------------------------------------------- Regtest took 2662.00 seconds. -------------------------------------------------------------------------- Wed 23 Sep 2020 01:39:17 PM UTC *************************** testing ended ******************************** Reading tracefile coverage.info Summary coverage rate: lines......: 83.8% (361716 of 431696 lines) functions..: 74.3% (8322 of 11202 functions) branches...: no data found Plot: name="cov", title="Test Coverage", ylabel="Coverage %" PlotPoint: name='lines', plot='cov', label='Lines', y=83.8, yerr=0 PlotPoint: name='funcs', plot='cov', label='Functions', y=74.3, yerr=0 Uploading artifacts... done EndDate: 2020-09-23 13:42:21+00:00