StartDate: 2020-07-22 12:20:35+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: 21a643df8e6d8693aa20609fe9ddf934a947a183 CommitTime: 2020-07-22 11:45:36 +0200 CommitAuthor: Ole Schütt CommitSubject: aobasis: Fix allocation of sphi in create_primitive_basis_set 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-8708245-buildargs-68b329d Sending build context to Docker daemon 70.14kB Step 1/11 : ARG TOOLCHAIN=cp2k/toolchain:latest Step 2/11 : FROM ${TOOLCHAIN} ---> 9b20151c95f6 Step 3/11 : WORKDIR /workspace ---> Running in 1d494e29a1c2 Removing intermediate container 1d494e29a1c2 ---> 9c956c7a8f68 Step 4/11 : COPY ./scripts/install_basics.sh . ---> 9616b0a19d57 Step 5/11 : RUN ./install_basics.sh ---> Running in a30d774351af Installing Ubuntu packages... debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package libpopt0:amd64. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 13911 files and directories currently installed.) Preparing to unpack .../libpopt0_1.16-11_amd64.deb ... Unpacking libpopt0:amd64 (1.16-11) ... Selecting previously unselected package locales. Preparing to unpack .../locales_2.27-3ubuntu1.2_all.deb ... Unpacking locales (2.27-3ubuntu1.2) ... Selecting previously unselected package rsync. Preparing to unpack .../rsync_3.1.2-2.1ubuntu1.1_amd64.deb ... Unpacking rsync (3.1.2-2.1ubuntu1.1) ... Setting up libpopt0:amd64 (1.16-11) ... Setting up rsync (3.1.2-2.1ubuntu1.1) ... invoke-rc.d: could not determine current runlevel invoke-rc.d: policy-rc.d denied execution of restart. Setting up locales (2.27-3ubuntu1.2) ... 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. Processing triggers for libc-bin (2.27-3ubuntu1) ... Generating locales (this might take a while)... en_US.UTF-8... done Generation complete. done. Cloning cp2k repository... done. Removing intermediate container a30d774351af ---> 4fdb224f9626 Step 6/11 : COPY ./scripts/install_coverage.sh . ---> 420df7421cc7 Step 7/11 : RUN ./install_coverage.sh ---> Running in f691c7af170c 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 ... 14565 files and directories currently installed.) Preparing to unpack .../libjson-perl_2.97001-1_all.deb ... Unpacking libjson-perl (2.97001-1) ... Selecting previously unselected package libperlio-gzip-perl. Preparing to unpack .../libperlio-gzip-perl_0.19-1build3_amd64.deb ... Unpacking libperlio-gzip-perl (0.19-1build3) ... Setting up libperlio-gzip-perl (0.19-1build3) ... Setting up libjson-perl (2.97001-1) ... Removing intermediate container f691c7af170c ---> 23fc3ff18008 Step 8/11 : COPY ./scripts/install_regtest.sh . ---> 2567f1142d32 Step 9/11 : RUN ./install_regtest.sh local_coverage pdbg ---> Running in 26453d0db363 './local.pdbg' -> '/opt/cp2k-toolchain/install/arch/local.pdbg' './local.psmp' -> '/opt/cp2k-toolchain/install/arch/local.psmp' './local.sdbg' -> '/opt/cp2k-toolchain/install/arch/local.sdbg' './local.ssmp' -> '/opt/cp2k-toolchain/install/arch/local.ssmp' './local_coverage.pdbg' -> '/opt/cp2k-toolchain/install/arch/local_coverage.pdbg' './local_valgrind.psmp' -> '/opt/cp2k-toolchain/install/arch/local_valgrind.psmp' './local_valgrind.ssmp' -> '/opt/cp2k-toolchain/install/arch/local_valgrind.ssmp' './local_warn.psmp' -> '/opt/cp2k-toolchain/install/arch/local_warn.psmp' Warming cache by trying to compile... done. Removing intermediate container 26453d0db363 ---> 89953f99b7ea Step 10/11 : COPY ./scripts/ci_entrypoint.sh ./scripts/test_coverage.sh ./ ---> 0b60d3fa5f65 Step 11/11 : CMD ["./ci_entrypoint.sh", "./test_coverage.sh", "pdbg"] ---> Running in 9f0c4ff8eb4f Removing intermediate container 9f0c4ff8eb4f ---> c8e430c83616 Successfully built c8e430c83616 Successfully tagged gcr.io/cp2k-org-project/img_cp2k-coverage-pdbg-arch-132:gittree-0916c5d-buildargs-5408dc4 Pushing image cp2k-coverage-pdbg... done. #################### Running Image cp2k-coverage-pdbg #################### ========== Fetching Git Commit ========== CommitSHA: 21a643df8e6d8693aa20609fe9ddf934a947a183 CommitTime: 2020-07-22 11:45:36 +0200 CommitAuthor: Ole Schütt CommitSubject: aobasis: Fix allocation of sphi in create_primitive_basis_set ========== 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 Jul 22 12:30:11 UTC 2020 configuration: local_coverage-pdbg regtesting location summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11 regtesting location last dir: /workspace/cp2k/regtesting/local_coverage/pdbg/LAST-local_coverage-pdbg ---------------------------- Settings ------------------------------------ maxtasks = 32 numprocs = 2 OMP_NUM_THREADS = 1 cp2k_run_prefix = mpiexec --bind-to none -np 2 cp2k_run_postfix = cp2k_prefix = mpiexec --bind-to none -np 2 /workspace/cp2k/regtesting/local_coverage/pdbg/../../..//exe/local_coverage/cp2k.pdbg cp2k_postfix = cp2k_version = pdbg dir_triplet = local_coverage job_max_time = 400 leakcheck = NO doretest = no nobuild = build quick = quick shard = 1 / 1 skiptest = noskiptest do_unit_test = yes farming = no maxbuildtasks = 32 mem_limit = unlimited --------------------------- GIT ------------------------------------------ CommitSHA: 21a643df8e6d8693aa20609fe9ddf934a947a183 Commmit SHA of submodule in tools/prettify/fprettify: 2b2801bf91dd651c417c232bb891d407bf81085c Commmit SHA of submodule in exts/dbcsr: f385868eec7c89f40ac9d6d9783fc34a05d2f68e Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 7895a7efb7d2f07dc284cece6cc9474297b8dc55 CommitTime: 2020-07-22 11:45:36 +0200 CommitAuthor: Ole Schütt CommitAuthorEmail: ole.schuett@cp2k.org CommitSubject: aobasis: Fix allocation of sphi in create_primitive_basis_set --------------------------- 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 115596 115596 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-9.3.0/bin/gcc CXX = /opt/cp2k-toolchain/install/gcc-9.3.0/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 -Werror=uninitialized -Wno-maybe-uninitialized -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-0.3.7/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-1.15/include' -I'/opt/cp2k-toolchain/install/cosma-2.1/include' -I'/opt/cp2k-toolchain/install/elpa-2019.05.001/include/elpa_openmp-2019.05.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2019.05.001/include/elpa_openmp-2019.05.001/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-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -I'/opt/cp2k-toolchain/install/gsl-2.5/include' -I/opt/cp2k-toolchain/install/hdf5-1.10.4/include -I/opt/cp2k-toolchain/install/libvdwxc-0.4.0/include -I/opt/cp2k-toolchain/install/spglib-1.12.2/include -I'/opt/cp2k-toolchain/install/SpFFT-0.9.10/include' -I/opt/cp2k-toolchain/install/sirius-6.5.4/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-0.3.7/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-1.15/include' -I'/opt/cp2k-toolchain/install/cosma-2.1/include' -I'/opt/cp2k-toolchain/install/elpa-2019.05.001/include/elpa_openmp-2019.05.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2019.05.001/include/elpa_openmp-2019.05.001/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-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -I'/opt/cp2k-toolchain/install/gsl-2.5/include' -I/opt/cp2k-toolchain/install/hdf5-1.10.4/include -I/opt/cp2k-toolchain/install/libvdwxc-0.4.0/include -I/opt/cp2k-toolchain/install/spglib-1.12.2/include -I'/opt/cp2k-toolchain/install/SpFFT-0.9.10/include' -I/opt/cp2k-toolchain/install/sirius-6.5.4/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-0.3.7/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/openblas-0.3.7/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-1.15/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.15/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-2.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/cosma-2.1/lib' -L'/opt/cp2k-toolchain/install/elpa-2019.05.001/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/elpa-2019.05.001/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-cc83ceea5776c40fcb5ab224a25ab04d62175449/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/lib' -L'/opt/cp2k-toolchain/install/plumed-2.5.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/plumed-2.5.2/lib' -L'/opt/cp2k-toolchain/install/gsl-2.5/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/gsl-2.5/lib' -L'/opt/cp2k-toolchain/install/hdf5-1.10.4/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/hdf5-1.10.4/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-1.12.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.12.2/lib' -L'/opt/cp2k-toolchain/install/SpFFT-0.9.10/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/SpFFT-0.9.10/lib' -L'/opt/cp2k-toolchain/install/sirius-6.5.4/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/sirius-6.5.4/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) 9.3.0 Copyright (C) 2019 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-9.3.0/bin/gcc --version gcc (GCC) 9.3.0 Copyright (C) 2019 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) 2.30 Copyright (C) 2018 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 4.1 Built for x86_64-pc-linux-gnu Copyright (C) 1988-2014 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 3.6.9 ----------------------- External Modules --------------------------------- DBCSR Version: 2.1.0-rc14 (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-2020-07-22_12-30-11/make.out) make -j 32 ARCH=local_coverage VERSION=pdbg went fine (1 warnings) ------------------------ regtesting cp2k --------------------------------- ------------------------- dynamic libraries linked ----------------------- ldd /workspace/cp2k/regtesting/local_coverage/pdbg/../../..//exe/local_coverage/cp2k.pdbg : linux-vdso.so.1 (0x00007ffc355e7000) libspfft.so.0 => /opt/cp2k-toolchain/install/SpFFT-0.9.10/lib/libspfft.so.0 (0x00007f8369c9e000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.12.2/lib/libsymspg.so.1 (0x00007f8369a53000) libhdf5.so.103 => /opt/cp2k-toolchain/install/hdf5-1.10.4/lib/libhdf5.so.103 (0x00007f836950a000) libhdf5_hl.so.100 => /opt/cp2k-toolchain/install/hdf5-1.10.4/lib/libhdf5_hl.so.100 (0x00007f83692e6000) libgsl.so.23 => /opt/cp2k-toolchain/install/gsl-2.5/lib/libgsl.so.23 (0x00007f8368e77000) libgslcblas.so.0 => /opt/cp2k-toolchain/install/gsl-2.5/lib/libgslcblas.so.0 (0x00007f8368c3d000) libplumed.so => /opt/cp2k-toolchain/install/plumed-2.5.2/lib/libplumed.so (0x00007f8368a36000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007f8368832000) libstdc++.so.6 => /opt/cp2k-toolchain/install/gcc-9.3.0/lib64/libstdc++.so.6 (0x00007f8368453000) libz.so.1 => /lib/x86_64-linux-gnu/libz.so.1 (0x00007f8368236000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007f8368017000) libfftw3_mpi.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3_mpi.so.3 (0x00007f8367e03000) libfftw3.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3.so.3 (0x00007f83679e0000) libfftw3_omp.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3_omp.so.3 (0x00007f83677d9000) libmpi.so.12 => /opt/cp2k-toolchain/install/mpich-3.3.2/lib/libmpi.so.12 (0x00007f83672c6000) libmpicxx.so.12 => /opt/cp2k-toolchain/install/mpich-3.3.2/lib/libmpicxx.so.12 (0x00007f83670a3000) libopenblas.so.0 => /opt/cp2k-toolchain/install/openblas-0.3.7/lib/libopenblas.so.0 (0x00007f8366325000) libmpifort.so.12 => /opt/cp2k-toolchain/install/mpich-3.3.2/lib/libmpifort.so.12 (0x00007f83660a7000) libgfortran.so.5 => /opt/cp2k-toolchain/install/gcc-9.3.0/lib64/libgfortran.so.5 (0x00007f8365c16000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007f8365878000) libgomp.so.1 => /opt/cp2k-toolchain/install/gcc-9.3.0/lib64/libgomp.so.1 (0x00007f8365642000) libgcc_s.so.1 => /opt/cp2k-toolchain/install/gcc-9.3.0/lib64/libgcc_s.so.1 (0x00007f836542a000) libquadmath.so.0 => /opt/cp2k-toolchain/install/gcc-9.3.0/lib64/libquadmath.so.0 (0x00007f83651e3000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007f8364df2000) /lib64/ld-linux-x86-64.so.2 (0x00007f8369ed0000) libplumedKernel.so => /opt/cp2k-toolchain/install/plumed-2.5.2/lib/libplumedKernel.so (0x00007f836441e000) librt.so.1 => /lib/x86_64-linux-gnu/librt.so.1 (0x00007f8364216000) -------------------------------------------------------------------------- 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-2020-07-22_12-30-11/test/UNIT/parallel_rng_types_unittest (1 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/UNIT/parallel_rng_types_unittest (1 of 263) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/test/UNIT/libcp2k_unittest (2 of 263) Starting unit test in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/test/UNIT/grid_collocate_unittest (3 of 263) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-corr_dipm (4 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/UNIT/grid_collocate_unittest grid_collocate_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/UNIT/grid_collocate_unittest (3 of 263) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-admm-gapw (5 of 263) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-rs-dhft (6 of 263) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-sos-mp2-lr (7 of 263) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-rpa-lr (8 of 263) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-mp2-lr (9 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/UNIT/libcp2k_unittest (2 of 263) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-xastdp (10 of 263) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-negf (11 of 263) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-negf-fft (12 of 263) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-ri-rpa-axk (13 of 263) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-ri-rpa-rse (14 of 263) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-cdft-hirshfeld-2 (15 of 263) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-cdft-hirshfeld (16 of 263) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/SIRIUS/regtest-1 (17 of 263) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-embed (18 of 263) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-pod (19 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615063 OK ( 5.18 sec) He+-noconstraint.inp -2.05007934458370 OK ( 0.83 sec) H-noconstraint.inp -0.45734465780295 OK ( 1.01 sec) HeH-cdft-1.inp 1.135281643193 OK ( 1.02 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.95 sec) HeH-cdft-3.inp 1.197176193160 OK ( 1.21 sec) HeH-cdft-4.inp 1.567706385507 OK ( 0.95 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-cdft-hirshfeld (16 of 263) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-debug-1 (20 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-cdft-hirshfeld-2 HeH-noconstraint.inp -3.01067446615063 OK ( 4.94 sec) HeH-cdft-state-1.inp 0.161058337229 OK ( 2.90 sec) HeH-cdft-state-2.inp 1.849710969997 OK ( 6.26 sec) HeH-mixed-cdft-1.inp 204.357138289245 OK ( 1.90 sec) HeH-mixed-cdft-2.inp 154.149819064067 OK ( 1.91 sec) HeH-mixed-cdft-3.inp -2.80477609770115 OK ( 2.03 sec) HeH-mixed-cdft-8.inp 204.357138289245 OK ( 1.19 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-cdft-hirshfeld-2 (15 of 263) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-debug-2 (21 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -6.235769997144216 OK ( 12.77 sec) H2O-srLDAlrMP2.inp -14.953293495364443 OK ( 13.88 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-rs-dhft (6 of 263) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-debug-3 (22 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757774931 OK ( 23.78 sec) Cubic_RPA_RSE_H2.inp -1.174785704119251 OK ( 5.77 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-ri-rpa-rse (14 of 263) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-cdft-diag (23 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.861102330660479 OK ( 21.31 sec) H2O-sos-mp2-lr.inp -16.861066997406581 OK ( 18.98 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-sos-mp2-lr (7 of 263) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/xTB/regtest-1 (24 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507411409722 OK ( 24.39 sec) RPA_AXK_H2O_svd.inp -17.230359328507223 OK ( 24.57 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-ri-rpa-axk (13 of 263) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/xTB/regtest-2 (25 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 11.73 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 41.10 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-corr_dipm (4 of 263) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/xTB/regtest-3 (26 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373261963 OK ( 17.60 sec) H2O-mp2-gpw-lr.inp -16.964068900722364 OK ( 8.96 sec) H2O-ri-mp2-lr.inp -16.861821881784469 OK ( 14.01 sec) H2O-ri-mp2-lr-mme.inp -16.856185115797629 OK ( 23.82 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-mp2-lr (9 of 263) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/xTB/regtest-4 (27 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.847828959621253 OK ( 16.10 sec) H2O-ri-rpa-lr-mme.inp -16.851027806527426 OK ( 7.75 sec) H2O-rpa-axk-lr.inp -16.840956522824705 OK ( 18.43 sec) H2O-rpa-cubic-lr.inp -16.867724875642160 OK ( 19.42 sec) H2O-rpa-cubic-lr-mme.inp -16.857667482752174 OK ( 9.56 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-rpa-lr (8 of 263) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/xTB/regtest-5 (28 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-negf li_chain.inp - OK ( 100.04 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-negf (11 of 263) done in 102.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-almo-strong (29 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327501148 OK ( 3.47 sec) H2O-32-xtb-ls-2.inp -46.150675466617479 OK ( 1.10 sec) H2O-32-xtb-ls-3.inp -92.315985244652168 OK ( 1.31 sec) H2O-32-xtb-ls-4.inp -92.315984055047480 OK ( 2.00 sec) H2O-32-xtb-ls-5.inp -92.315984900840050 OK ( 1.81 sec) H2O-32-xtb-ls-6.inp -92.315984055047480 OK ( 1.83 sec) H2O-32-xtb-ls-7.inp -92.315984880279359 OK ( 1.67 sec) H2O-32-xtb-ls-8.inp -92.315984903564399 OK ( 1.89 sec) H2O-xtb-tc2-1.inp -92.315984177510842 OK ( 1.76 sec) H2O-xtb-tc2-2.inp -92.315984177511353 OK ( 1.87 sec) H2O-32-xtb-trs4.inp -46.150675498649136 OK ( 0.87 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498649136 OK ( 0.98 sec) h2o_vib.inp 1465.664690 OK ( 4.17 sec) tmol.inp -41.908538858132438 OK ( 1.17 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/xTB/regtest-4 (27 of 263) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-elpa-2 (30 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-elpa-2 H2O-elpa-redistribute.inp -16.973327966484163 OK ( 0.97 sec) H2O-elpa-redistribute-forced.inp -16.973327966484163 OK ( 0.98 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-elpa-2 (30 of 263) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-cdft-5 (31 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 119.04 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-negf-fft (12 of 263) done in 121.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Pimd/regtest-1 (32 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/SIRIUS/regtest-1 Au.inp -147.225566687873425 OK ( 18.71 sec) Fe.inp -253.637351929942952 OK ( 16.41 sec) Fe_dos.inp -253.637351929942952 OK ( 16.44 sec) He-full-potential.inp -2.834735469030258 OK ( 60.03 sec) SrVO.inp -156.376729554762164 OK ( 21.32 sec) LiF.inp -36.658529506096087 OK ( 7.15 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/SIRIUS/regtest-1 (17 of 263) done in 144.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Pimd/regtest-2 (33 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010501961 OK ( 4.03 sec) H2O-field-gopt-lsd.inp -5.76960970095198 OK ( 7.24 sec) H2O-field.inp - OK ( 27.74 sec) H2O-field-lsd.inp -5.76948986131183 OK ( 1.55 sec) HF-field.inp -5.62817044142137 OK ( 3.60 sec) HF-field-gopt.inp -5.66007154741160 OK ( 1.96 sec) HF-field-debug.inp - OK ( 22.80 sec) HF-dfilter-debug.inp - OK ( 12.10 sec) HF-dfield-gopt.inp -5.66113975866155 OK ( 4.86 sec) HF-dfield.inp -5.66099020966660 OK ( 1.58 sec) HF-dfield-debug.inp - OK ( 10.72 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.24 sec) HF-loc-field-gopt.inp -5.66976248345446 OK ( 2.74 sec) HF-loc-field-debug.inp - OK ( 3.01 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/xTB/regtest-2 (25 of 263) done in 113.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-mp2-grad (34 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102486 OK ( 2.49 sec) He2H-cdft-state-1a.inp 1.594524947126 OK ( 5.37 sec) He2H-cdft-state-1b.inp 0.515235783269 OK ( 10.28 sec) He2H-cdft-state-2a.inp 1.994632273677 OK ( 9.47 sec) He2H-cdft-state-2b.inp 1.852668458844 OK ( 4.68 sec) He2H-mixed-cdft-1.inp -6.84813719581464 OK ( 3.88 sec) He2H-mixed-cdft-2.inp -7.90368523991502 OK ( 3.88 sec) He2H-mixed-cdft-3.inp -5.78009324693586 OK ( 2.90 sec) He2H-mixed-cdft-4.inp -6.73674733909641 OK ( 15.69 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-cdft-5 (31 of 263) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-kp-2 (35 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/xTB/regtest-3 NdF3.inp -16.30904020314353 OK ( 0.38 sec) h2o_rtp.inp -5.76549019124211 OK ( 13.39 sec) h2o_emd.inp -5.76683221354591 OK ( 8.80 sec) si8_wan.inp -14.36403406802528 OK ( 4.94 sec) si_kp.inp -14.75266668155259 OK ( 9.45 sec) tmol.inp -41.90853885813242 OK ( 1.72 sec) ch2o.inp -7.84456570305607 OK ( 0.37 sec) ch2o_print.inp -7.84456570305607 OK ( 0.60 sec) ch2o_cube.inp -7.84456570305608 OK ( 3.73 sec) ch2o_dens.inp -7.84456570305607 OK ( 3.16 sec) ch2o_loc.inp -13.55045387785838 OK ( 2.81 sec) ch2o_mos.inp -7.84456570305608 OK ( 1.50 sec) si_print.inp -14.75266668154358 OK ( 8.89 sec) si_band.inp -14.75266668154358 OK ( 7.51 sec) H2O-geo-pdos.inp -5.76984102056605 OK ( 0.54 sec) graphite-stm.inp -7.91352193418846 OK ( 37.14 sec) si_dos.inp -14.75266668154358 OK ( 7.52 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/xTB/regtest-3 (26 of 263) done in 124.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-pao-2 (36 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-debug-3 h2o_pbe0.inp 0.157066941183E+02 OK ( 76.98 sec) h2o_pbe0_admm.inp 0.159060491448E+02 OK ( 85.08 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-debug-3 (22 of 263) done in 165.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-tddfpt-2 (37 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/xTB/regtest-1 ch2o.inp -7.84456570296342 OK ( 2.21 sec) ch2o_geo.inp -7.84652942485171 OK ( 0.62 sec) ch2o_lsd.inp -7.19650182424155 OK ( 4.06 sec) ch2o_smear.inp -7.19650182424155 OK ( 3.72 sec) tmol.inp -41.90853885813242 OK ( 1.14 sec) h2.inp -1.03458111733093 OK ( 0.69 sec) h2_kab.inp -0.99816595710837 OK ( 0.76 sec) h2o-md.inp -185.14802701162779 OK ( 25.76 sec) h2o_str.inp -5.76547341028038 OK ( 8.99 sec) h2o-atprop.inp -185.16704903779498 OK ( 30.41 sec) h2o-atprop0.inp -187.45499307089003 OK ( 4.54 sec) si_geo.inp -14.55678348978413 OK ( 8.62 sec) si_kp.inp -14.75431646565682 OK ( 89.34 sec) h2o_dimer.inp -11.54506384130837 OK ( 2.74 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/xTB/regtest-1 (24 of 263) done in 194.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-tddfpt-3 (38 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.875010 OK ( 14.54 sec) Ne-LDA-e_range.inp 829.640328 OK ( 4.25 sec) H2O-B3LYP-full.inp 519.822873 OK ( 17.01 sec) H2O-B3LYP-full-restart.inp - OK ( 2.48 sec) CO-PBE0.inp 519.471902 OK ( 11.21 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 22.78 sec) Ne-pbc-truncated.inp 890.773794 OK ( 8.62 sec) Ne-pbc-truncated-tc_metric.inp 890.780820 OK ( 11.19 sec) Ne-pbc-shortrange.inp 890.494623 OK ( 7.70 sec) Ne-pbc-shortrange-sr_metric.inp 890.495800 OK ( 9.83 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.501870 OK ( 10.02 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 48.53 sec) CH3-PBE-uks.inp 265.243341 OK ( 57.45 sec) Ar-HF-2p-SOC-rcs.inp 261.348884 OK ( 7.62 sec) Ar-HF-2p-SOC-os.inp 261.347343 OK ( 10.04 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-xastdp (10 of 263) done in 254.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-p-efield (39 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846773 OK ( 4.58 sec) He2-cdft-diag-1.inp -4.526329437291763 OK ( 5.82 sec) He2-cdft-diag-2.inp -4.526329530761114 OK ( 5.84 sec) He2-mixed-cdft-diag-1.inp 444.493157682012 OK ( 3.10 sec) He2-mixed-cdft-diag-2.inp 0.120864933677 OK ( 3.01 sec) He2-mixed-cdft-diag-3.inp 444.493471275990 OK ( 2.89 sec) He2-mixed-cdft-diag-5.inp 444.493471275990 OK ( 3.03 sec) He2-mixed-cdft-diag-6.inp 34.273313989933 OK ( 3.17 sec) He2-mixed-cdft-diag-7.inp 535.869873289158 OK ( 3.13 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112541814 OK ( 5.28 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417691964 OK ( 5.18 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790109131 OK ( 3.13 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520294 OK ( 35.47 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492645 OK ( 31.13 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075432513 OK ( 41.19 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550179660 OK ( 40.60 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401446 OK ( 21.46 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-cdft-diag (23 of 263) done in 231.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-mp2-stress (40 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-almo-strong atomic-water.inp -33.939454720717670 OK ( 45.81 sec) bn.inp -50.599959228811848 OK ( 64.26 sec) BNH2-sheet.inp -13.641848377424139 OK ( 50.09 sec) FH-chain.strong.inp -98.638850796748201 OK ( 10.52 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-almo-strong (29 of 263) done in 174.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-ri-rpa (41 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596212948 OK ( 29.00 sec) hellium-pbe-4A.inp -4.96152027219930 OK ( 58.27 sec) hellium-pbe-5A.inp -4.96149931113768 OK ( 48.93 sec) ethylene-pbe-4A.inp -26.56120428945598 OK ( 37.58 sec) furane-pbe-4A.inp -80.83277823390864 OK ( 104.12 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-pod (19 of 263) done in 282.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-kg (42 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636671E+00 OK ( 27.06 sec) h2o_polar.inp 0.164538039002E+02 OK ( 36.03 sec) h2o_pdip.inp 0.961018561811E+00 OK ( 20.30 sec) h2o_periodic.inp 0.139741440658E+02 OK ( 26.98 sec) h2o_gga.inp 0.163373158129E+02 OK ( 70.89 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 86.13 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-debug-1 (20 of 263) done in 272.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-ec (43 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071194 OK ( 83.42 sec) ice.inp -46.31849039724638 OK ( 23.63 sec) ice2.inp -46.30633640910413 OK ( 69.53 sec) Ru_geo.inp -7.01246011343220 OK ( 58.16 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/xTB/regtest-5 (28 of 263) done in 239.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-gpw-4 (44 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.34857884918417 OK ( 25.93 sec) CH3-BP-MO_NO_DIAG.inp -7.34857884918411 OK ( 26.93 sec) CH3-BP-CAUCHY.inp -7.34857884918411 OK ( 25.60 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244367959325 OK ( 14.74 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.50560527586201 OK ( 23.14 sec) H2O-ADMMP-OPTX.inp -16.84585714177488 OK ( 8.99 sec) O2-triplet-ADMMS.inp -31.32005439219637 OK ( 60.98 sec) MD-1.inp -8.05212222523889 OK ( 59.06 sec) H2-geo-ALL.inp -1.15560300364705 OK ( 28.19 sec) MD-2-ALL.inp -8.05318571872174 OK ( 42.56 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-admm-gapw (5 of 263) done in 323.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-gpw-8 (45 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-debug-2 h2o_lri.inp 0.216331320837E+02 OK ( 83.24 sec) h2o_pade_fd.inp 0.164539007391E+02 OK ( 86.09 sec) h2o_hfx.inp 0.155040875038E+02 OK ( 35.52 sec) h2o_hfx_admm.inp 0.151709407272E+02 OK ( 99.21 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-debug-2 (21 of 263) done in 308.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-gpw-2-3 (46 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.182932E+00 OK ( 31.18 sec) ch2o_t2.inp 0.241502E+00 OK ( 40.09 sec) ch2o_t3.inp 0.182932E+00 OK ( 24.84 sec) ch2o_t4.inp 0.241502E+00 OK ( 17.03 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-tddfpt-3 (38 of 263) done in 116.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-sccs-3 (47 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-mp2-stress H2O_stress_an.inp -5.25550162E-01 OK ( 8.95 sec) H2O_stress_numdiag_mme.inp 7.69447590E-02 OK ( 14.23 sec) H2_stress_num.inp -3.92969740E+00 OK ( 25.66 sec) H2_stress_num_mme.inp -1.10026731E+00 OK ( 13.06 sec) CH3_stress_an.inp 1.66383004E+01 OK ( 25.95 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-mp2-stress (40 of 263) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-gpw-5 (48 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766973106032431 OK ( 34.42 sec) H2O_grad_gpw.inp -16.990049611258446 OK ( 33.77 sec) H2_H2_no_freeHFX.inp -2.307711033963868 OK ( 13.72 sec) O2_dyn.inp -31.519148246528516 OK ( 14.86 sec) O2_dyn_mme.inp 0.50585576 OK ( 41.43 sec) CH_dyn_screen.inp -5.700371305126847 OK ( 22.55 sec) MOM_MP2_geoopt.inp -13.969020215566530 OK ( 25.43 sec) H2O_MD_mme.inp -17.056807611793452 OK ( 27.29 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-mp2-grad (34 of 263) done in 219.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-hfx (49 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665380049029 OK ( 26.96 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239110330 OK ( 34.08 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-sccs-3 (47 of 263) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-hfx-2 (50 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759379991 OK ( 2.35 sec) H2O-sl.inp -16.68704759379985 OK ( 3.39 sec) H2O-lsd-c.inp -16.68704759379991 OK ( 2.82 sec) H2O-lsd-sl.inp -16.68704759379985 OK ( 3.53 sec) H2O-lsd-c_ic.inp -16.68704759379991 OK ( 2.55 sec) H2O-lsd-sl_ic.inp -16.68704759379985 OK ( 3.79 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-hfx-2 (50 of 263) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-7-1 (51 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221375799 OK ( 16.79 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849243806 OK ( 14.54 sec) RI_RPA_CH3.inp -7.415612316027776 OK ( 21.51 sec) RI_RPA_H2O_SYRK.inp -17.145691221375799 OK ( 16.45 sec) RI_RPA_minimax_H_atom.inp -0.510122901484644 OK ( 8.97 sec) RI_RPA_H2O_minimax.inp -17.145691263470997 OK ( 16.80 sec) RI_RPA_H2O_PBE0.inp -17.122863632433308 OK ( 18.37 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055309 OK ( 23.03 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463743810 OK ( 8.81 sec) RI_RPA_H2O_svd.inp -17.145632690184602 OK ( 16.56 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315845519 OK ( 14.10 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-ri-rpa (41 of 263) done in 184.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-mom-2 (52 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190562E-003 OK ( 52.49 sec) water-micro-helium-therminit.inp 1.0713749938279218E-003 OK ( 52.79 sec) w512_pint_nose.inp 9.5780711530210212 OK ( 3.78 sec) w512_pint_gle.inp -3.5646497002020774 OK ( 5.16 sec) w512_pint_pile.inp 3.1079980573539614 OK ( 7.00 sec) w512_pint_piglet.inp 218.99114652708909 OK ( 38.37 sec) w512_pint_qtb_fp0.inp 3.1097152626523572 OK ( 8.37 sec) w512_pint_qtb_fp1.inp 3.1102704018032385 OK ( 8.61 sec) w512_pint_qtb_fp1-1.restart 8.5170440538047920 OK ( 9.99 sec) centroid_velocity_init.inp 0.32999751991202325 OK ( 0.71 sec) he32_density.inp -2.1415575929544138E-005 OK ( 10.16 sec) he32_only_worm.inp 3.2848032583585626E-004 OK ( 29.84 sec) he32_only_worm_restart.inp 3.1056893819001900E-004 OK ( 11.78 sec) water-in-helium-worm.inp -4.2435303435780906E-004 OK ( 30.43 sec) water-in-helium-striding.inp 9.2149634888323367E-002 OK ( 31.25 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Pimd/regtest-2 (33 of 263) done in 334.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-gw (53 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-kg H2_MD.inp -3.154884766492867 OK ( 31.50 sec) H2_MD-2.inp -3.154887184340281 OK ( 26.54 sec) H2_MD-3.inp -2.128219668106011 OK ( 17.07 sec) H2-libxc.inp -3.045353063882921 OK ( 1.74 sec) H2-libxc-ot.inp -3.045353063674085 OK ( 6.43 sec) H2-libxc-diag.inp -3.045353063886824 OK ( 3.43 sec) geo-phase-1.inp -2.229629661110861 OK ( 40.32 sec) geo-phase-2.inp - OK ( 0.35 sec) H2_KG-1.inp -3.085715087444322 OK ( 1.93 sec) H2_KG-2.inp -3.226998189310562 OK ( 7.87 sec) H2_H2O-xcLC.inp -18.143825548681033 OK ( 4.02 sec) H2_H2O-xcLLP.inp -18.143534965542106 OK ( 4.07 sec) H2_H2O-xcPW86.inp -18.143043341041874 OK ( 4.14 sec) H2_H2O-xcPW91.inp -18.142668217740244 OK ( 4.20 sec) H2_H2O-xcT92.inp -18.143724635395145 OK ( 4.09 sec) H2_H2O_ks.inp -18.130229623675433 OK ( 12.90 sec) H2_H2O_lsks.inp -18.130225855669224 OK ( 10.47 sec) H2-none.inp -3.359679547687168 OK ( 5.61 sec) H2_H2O-vdW.inp -18.149003391709414 OK ( 4.33 sec) H2_H2O-lri.inp 0.00011458 OK ( 17.58 sec) H2_H2O-kglri.inp -18.315743018938011 OK ( 18.80 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-kg (42 of 263) done in 242.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-rel (54 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.132381008153565 OK ( 4.97 sec) H2_H2O_ec.inp -18.464108628179286 OK ( 12.25 sec) H2_H2O_ecprim.inp -18.407102543305836 OK ( 8.36 sec) 2H2O_ecmao.inp -34.083890171069811 OK ( 28.23 sec) 2H2O_ecmao2.inp -34.502458683144731 OK ( 162.42 sec) H2O_ec.inp -17.262953794247299 OK ( 5.10 sec) HF_ec_dipole.inp -24.891706036835370 OK ( 14.02 sec) HF_ec_field.inp -24.890870603139494 OK ( 13.83 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-ec (43 of 263) done in 255.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-admm-qps (55 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718063E-002 OK ( 0.26 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629521E-002 OK ( 0.39 sec) h2o_pint_qs_nve.inp -17.137404051037048 OK ( 29.36 sec) h2o_pint_qs_nose.inp -17.129537082566621 OK ( 31.27 sec) h2o_pint_qs_nose_restart.inp -17.129536882732687 OK ( 30.86 sec) h2o_pint_exact_harm.inp 2.8542777100474888E-003 OK ( 0.24 sec) h2o_pint_rpmd.inp 1.1503487725277883E-002 OK ( 0.26 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.28 sec) h2o_pint_constraints_exact.inp 2.8127812079331727E-003 OK ( 0.24 sec) he32_only.inp -2.1415575929544138E-005 OK ( 60.14 sec) he32_only_restart.inp -1.4377236656991880E-005 OK ( 56.26 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 55.28 sec) water-in-helium-restart.inp 1.0716120146125484E-003 OK ( 53.50 sec) water-in-helium-lastforce.inp 1.0708166830830854E-003 OK ( 54.12 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Pimd/regtest-1 (32 of 263) done in 427.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-sccs-1 (56 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092199812564012 OK ( 6.50 sec) evGW_H2O_PBE.inp -17.052437673897245 OK ( 7.45 sec) evGW_H2O_PBE_Fermi_level_offset.inp -17.102203855200113 OK ( 18.87 sec) evGW_OH_PBE.inp -16.414920515709273 OK ( 11.31 sec) evGW_H2O_PBE_RI_HFX.inp -13.112474185056850 OK ( 6.42 sec) G0W0_H2O_PBE_periodic.inp -17.144843116445614 OK ( 36.20 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 5.17 sec) evGW_OH_PBE_svd.inp -16.452864482238926 OK ( 11.26 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.176028671153897 OK ( 6.57 sec) scGW0_H2O_PBE.inp -17.118441200805226 OK ( 7.07 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-gw (53 of 263) done in 124.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-kp-1 (57 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.85329 OK ( 52.91 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21230 OK ( 46.92 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.90427 OK ( 86.36 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.18878 OK ( 73.62 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87145 OK ( 61.26 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.87063 OK ( 48.20 sec) no_pbe_uks_d_tddfpt.inp 0.26787 OK ( 40.88 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-tddfpt-2 (37 of 263) done in 415.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-kp-3 (58 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913408546 OK ( 27.38 sec) H2O_sccs_td_cd5_fg.inp -17.23638536606963 OK ( 33.90 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-sccs-1 (56 of 263) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-slab (59 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812328093 OK ( 3.87 sec) H2O_pao_exp.inp -17.202700832967242 OK ( 22.42 sec) H2O_pao_fock.inp -17.202700809207602 OK ( 53.70 sec) H2O_pao_rotinv.inp -17.202692125278006 OK ( 117.12 sec) H2O_pao_eq_prim.inp -17.202700829853733 OK ( 1.71 sec) H2O_pao_gth.inp -17.202684748185366 OK ( 47.76 sec) H2O_pao_exp_cluster.inp -17.202700830166116 OK ( 2.06 sec) H2O_pao_exp_cluster_sp.inp -17.202700077264176 OK ( 1.70 sec) H2O_pao_exp_sp.inp -17.202699922569803 OK ( 1.68 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 48.01 sec) H2O_pao_exp_hybrid.inp -17.202700830086044 OK ( 9.20 sec) H2O_pao_fock_hybrid.inp -17.202700806800483 OK ( 15.85 sec) H2O_pao_rotinv_hybrid.inp -17.202694074074898 OK ( 42.40 sec) H2O_pao_gth_hybrid.inp -17.202681595946519 OK ( 5.77 sec) H2O_ref2.inp -17.202822380855658 OK ( 3.74 sec) H2O_pao_rotinv_restart.inp -17.202811345561230 OK ( 3.62 sec) H2O_pao_check_grad.inp - OK ( 25.00 sec) H2O_pao_mixing.inp -17.204697953018254 OK ( 33.99 sec) H2O_pao_minimal.inp -17.140031230470615 OK ( 4.91 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-pao-2 (36 of 263) done in 457.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/ATOM/regtest-pseudo (60 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 3.71 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 4.05 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 3.86 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 5.54 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 6.17 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 4.22 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 4.27 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 4.31 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.21 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.67 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.61 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 1.76 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.37 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 1.79 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 1.79 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 1.90 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 4.20 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 4.40 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 4.64 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 4.29 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 4.59 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 4.30 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 6.88 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 4.10 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 4.23 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 4.04 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 4.07 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 3.94 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 4.11 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 4.54 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 4.32 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 4.54 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 4.54 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 4.62 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 4.46 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 10.22 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 9.58 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 10.18 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 10.91 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 7.83 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 18.47 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 7.34 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 7.02 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 2.84 sec) UO2-4x4x4-core-shell-debug.inp 0.0000024837 OK ( 4.46 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 2.84 sec) UO2-4x4x4-autofit.inp -948.240950199941381 OK ( 2.63 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.40 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.72 sec) UO2-2x2x2-coord-0.inp -77.461096471996356 OK ( 0.36 sec) UO2-2x2x2-coord-1.inp -77.461096471996356 OK ( 0.39 sec) UO2-2x2x2-coord-2.inp -77.461096471996385 OK ( 0.46 sec) UO2-2x2x2-coord-3.inp -77.461096471996242 OK ( 0.45 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482422874 OK ( 0.41 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-7-1 (51 of 263) done in 261.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/DFTB/regtest-scc (61 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24953726499794 OK ( 41.95 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94460291505698 OK ( 44.35 sec) h2o_pbe0_admm-none_mom_s2.inp -16.85700206146385 OK ( 55.01 sec) h2o_pbe0_admm-none_t1.inp -16.95601021349952 OK ( 70.65 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87732775153636 OK ( 62.02 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-mom-2 (52 of 263) done in 278.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/DFTB/regtest-scc-2 (62 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535886801 OK ( 3.14 sec) H2O-6.inp -17.14603641519600 OK ( 1.25 sec) H2-geo-1.inp -0.58531808516507 OK ( 3.77 sec) H2-geo-2.inp -1.12365243716354 OK ( 12.61 sec) H2-geo-3.inp -1.12364549811055 OK ( 10.98 sec) H2-geo-4.inp -1.09108573600839 OK ( 25.90 sec) H2-geo-5.inp -1.15154865139491 OK ( 48.21 sec) Cu.inp -64.51883502594850 OK ( 4.74 sec) H2O-debug-1.inp -8.12084591824420 OK ( 12.09 sec) H2O-debug-2.inp -16.00183627257293 OK ( 4.43 sec) H2O-debug-3.inp -15.74262975093194 OK ( 2.44 sec) H2O-debug-4.inp -15.74262975093194 OK ( 2.71 sec) H2O-debug-5.inp -0.535129866071E+00 OK ( 14.46 sec) H2O-debug-6.inp -0.535125994126E+00 OK ( 27.97 sec) H2O-debug-7.inp -34.01122049555138 OK ( 25.00 sec) C2H4-meta.inp -14.34735860769571 OK ( 3.50 sec) test-pdb.inp -115.77996962538711 OK ( 8.98 sec) H2O+SC.inp - OK ( 5.45 sec) spin_restraint.inp -4.63868802467565 OK ( 6.63 sec) H2O-meta_g.inp -17.16168353866056 OK ( 16.89 sec) H2O-meta_hydro.inp -77.65379785769794 OK ( 19.20 sec) H2O-7.inp -17.14737299451046 OK ( 4.69 sec) H2O_wavelet_free.inp -16.59417144640912 OK ( 3.34 sec) H2O_wavelet_free2.inp -16.58217277110848 OK ( 3.36 sec) H2O_wavelet_XZ.inp -16.58705134722981 OK ( 2.98 sec) NO2-EFG-1.inp 0.2895206349753181E+00 OK ( 3.07 sec) H2O-8.inp -16.99998002341538 OK ( 2.21 sec) H2O-9.inp -17.16151288984403 OK ( 13.96 sec) H.inp -0.40345508311902 OK ( 3.42 sec) basis_none_1.inp -17.10569678759930 OK ( 27.56 sec) basis_none_2.inp -17.11076726695876 OK ( 20.29 sec) cell-1.inp -21.0495583581 OK ( 2.22 sec) cell-2.inp -21.0496558677 OK ( 2.06 sec) He3_multi_ddapc.inp -7.33496694450377 OK ( 3.82 sec) N.inp -9.66927782045850 OK ( 2.02 sec) N_notfixedMM.inp -9.66080047890002 OK ( 2.08 sec) h2o-otdiag.inp -17.09951347030640 OK ( 5.71 sec) h2o-diag.inp -16.10105776251690 OK ( 1.00 sec) h2o-diag-sub.inp -17.10796281427774 OK ( 2.65 sec) h2o-otdiag-lsd.inp -12.43939517338392 OK ( 6.61 sec) H2O-extpot.inp -17.140002715569210 OK ( 10.92 sec) H-extpot.inp 0.367583149161542 OK ( 2.65 sec) H2O-analytic_vee.inp -17.165089831920387 OK ( 12.03 sec) H2O-read_cube.inp -17.165069594406443 OK ( 7.99 sec) 2H2O_meta_welltemp.inp -34.16302155139616 OK ( 8.17 sec) ND3_meta_welltemp.inp -11.80921591725153 OK ( 4.16 sec) H2O-gapw.inp -17.13880431623734 OK ( 6.03 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-gpw-4 (44 of 263) done in 454.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-gpw-3 (63 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764182 OK ( 11.66 sec) hcn_ts_r.inp 0.0841824083 OK ( 10.78 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 10.65 sec) hcn_ts_fix_e.inp -0.0641024571 OK ( 24.15 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 22.35 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 22.16 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 24.69 sec) hcn_md.inp -16.50121471895422 OK ( 15.53 sec) hcn_meta_coord.inp -16.65113632013818 OK ( 18.44 sec) hcn_meta_chaincoord.inp -16.64019903493689 OK ( 18.18 sec) hcn_meta_chaincoord_kind.inp -16.64019903493689 OK ( 17.69 sec) H2O_meta_pop.inp -17.15519751466018 OK ( 21.16 sec) H2O_meta_langevin.inp -17.16840573396891 OK ( 27.92 sec) Au13ico_mtd.inp -433.32355790140127 OK ( 62.39 sec) Au12_rmsd_AB_mtd.inp -397.79481882158132 OK ( 44.95 sec) Au12_rmsd_A_mtd.inp -397.77606915975963 OK ( 45.66 sec) H2O-tpss_lsd.inp -34.34058398103669 OK ( 23.89 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-gpw-2-3 (46 of 263) done in 434.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-ot (64 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-kp-3 cc1.inp -45.38964266770515 OK ( 171.97 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-kp-3 (58 of 263) done in 174.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-gpw-1 (65 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636360940328 OK ( 90.35 sec) H2O_H2_pbe_mp2.inp -18.317851232516347 OK ( 85.45 sec) H2O_H2_pbe_rpa_restart.inp -18.361085678186690 OK ( 17.11 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805932208 OK ( 107.71 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711868 OK ( 22.84 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558137 OK ( 22.29 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244821 OK ( 47.07 sec) H2O_H2_pbe_grid.inp -18.324624974104939 OK ( 83.00 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387242 OK ( 20.29 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378163 OK ( 17.77 sec) H_H_given_embed.inp -0.490806789474782 OK ( 6.90 sec) H2O_H2_pbe_baerends_uks.inp -18.324676017163775 OK ( 157.40 sec) H2O_H2_pbe_FAB.inp -18.382658542702668 OK ( 102.77 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-embed (18 of 263) done in 791.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-ps-implicit-2-1 (66 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089178 OK ( 4.93 sec) H2O-hfx-2.inp -75.88215405089181 OK ( 5.44 sec) H2O-hfx-3.inp -75.90339016479568 OK ( 5.30 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 16.76 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 17.18 sec) H2O_pw.inp -3.7204188635 OK ( 7.88 sec) H2O_pw_a.inp -3.7270114713 OK ( 7.62 sec) H2O_pw_b.inp -1.9046706475 OK ( 6.95 sec) 4H2O-disk.inp -301.75610704461747 OK ( 19.44 sec) 4H2O-mix-disk-ram.inp -301.75610704461747 OK ( 21.39 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704461747 OK ( 48.09 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 49.58 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 36.81 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 36.54 sec) H2O-hfx-atprop.inp -16.95511512921417 OK ( 5.07 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 29.99 sec) H2O-hfx-ls-rtp.inp -16.83980778496807 OK ( 12.74 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496807 OK ( 12.32 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 28.98 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 35.56 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-hfx (49 of 263) done in 422.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-rtp-3 (67 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420860832 OK ( 6.93 sec) H2O-field-gopt-lsd.inp -16.84348812829926 OK ( 12.86 sec) H2O-field.inp -15.90320150373304 OK ( 1.90 sec) H2O-field-lsd.inp -15.92914916395202 OK ( 3.12 sec) HF-field.inp -24.70767796237120 OK ( 21.15 sec) HF-field-gopt.inp -24.70292863028880 OK ( 62.76 sec) HF-field-debug.inp - OK ( 108.35 sec) HF-dfilter-debug.inp - OK ( 42.83 sec) HF-dfield-gopt.inp -24.70417205608690 OK ( 46.59 sec) HF-dfield.inp -24.70404339826423 OK ( 22.39 sec) HF-dfield-debug.inp - OK ( 67.55 sec) HF-loc-field.inp -24.70412191165748 OK ( 23.49 sec) HF-loc-field-gopt.inp -24.72100063320891 OK ( 71.57 sec) HF-loc-field-debug.inp - OK ( 53.11 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-p-efield (39 of 263) done in 554.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-dft-vdw-corr-3 (68 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083589267 OK ( 25.43 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083460366 OK ( 100.62 sec) H2O-ADMMP-OPTX.inp -16.85527517093383 OK ( 7.28 sec) H2O-ADMMS.inp -16.85334183947306 OK ( 9.34 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905324 OK ( 63.87 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257278 OK ( 85.71 sec) O2-triplett-ADMMS.inp -31.21968910707642 OK ( 17.10 sec) H2O-ADMMS-OPTX.inp -16.85655784132824 OK ( 8.56 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-admm-qps (55 of 263) done in 324.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-opt (69 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28412117 OK ( 1.02 sec) si8_broy_stm.inp -30.92831595126388 OK ( 15.13 sec) si8_broy_wc.inp 1902.3468618621 OK ( 11.30 sec) si8_broy_wc_crazy.inp 149.4749285591 OK ( 13.52 sec) si8_broy_wc_crazy_ene.inp 154.1072048800 OK ( 13.09 sec) si8_broy_dav_t300.inp -30.97124289408515 OK ( 20.85 sec) si8_broy_dav_t300_r.inp -31.06536104796984 OK ( 30.08 sec) si8_broy_dav_t5000_r.inp -31.15851464212617 OK ( 20.21 sec) si8_broy_dav_t300_lsd.inp -30.97300207097212 OK ( 40.70 sec) si8_broy_std_md.inp -31.06548770703465 OK ( 55.82 sec) si8_broy_dav_md.inp -31.07283550686713 OK ( 54.26 sec) si8_broy_davsparse_md.inp -31.06607603274043 OK ( 53.61 sec) si8_broy_ch.inp -30.95911274385517 OK ( 38.83 sec) mao_1.inp -34.30168601758724 OK ( 26.68 sec) mao_2.inp -34.30168601758724 OK ( 25.50 sec) mao_3.inp -34.30168601758724 OK ( 25.79 sec) mao_4.inp -16.76483187199736 OK ( 26.43 sec) mao_5.inp -17.15424637321077 OK ( 7.34 sec) local_energy.inp -34.30165995965529 OK ( 10.30 sec) local_stress.inp -31.06560242697216 OK ( 60.54 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-gpw-8 (45 of 263) done in 564.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-hfx-block (70 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300650721 OK ( 19.93 sec) si8_kerker.inp -31.15224294859121 OK ( 19.72 sec) si8_pulay.inp -31.16058546019483 OK ( 19.84 sec) si8_broy.inp -31.14863007620940 OK ( 19.52 sec) si8_pulay_md.inp -31.16148751713630 OK ( 81.26 sec) si8_pulay_skip.inp -31.16145405092693 OK ( 35.73 sec) si8_pulay_reduce.inp -31.16058546019514 OK ( 20.06 sec) si8_pulay_restore.inp -31.16058546019483 OK ( 19.99 sec) si8_pulay_inverse.inp -31.16058546019520 OK ( 19.88 sec) si8_pulay_inv_dbcsr.inp -31.16058546019018 OK ( 21.36 sec) si8_pulay_off.inp -33.01431207828376 OK ( 19.48 sec) si8_pmix_nosmear_mocubes.inp -31.18760296986725 OK ( 20.27 sec) si8_pulay_mocubes.inp -31.16058546019483 OK ( 19.11 sec) si7c_kerker_test4.inp -32.89092890929145 OK ( 21.17 sec) si7c_kerker_test4_nopmix.inp -32.96309487122832 OK ( 21.50 sec) si7c_pulay_gapw.inp -32.83710556026533 OK ( 29.25 sec) si7c_broy_gapw.inp -32.76991775845808 OK ( 29.80 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474208430 OK ( 36.02 sec) si7c_broy_gapw_a04_restart.inp -32.70494373739009 OK ( 7.53 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168873962 OK ( 42.30 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-gpw-5 (48 of 263) done in 536.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-ls-rtp (71 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-rel h2o-1.inp -75.93975427735550 OK ( 16.11 sec) h2o-2.inp -75.93978939364079 OK ( 16.19 sec) h2o-3.inp -75.94409355550272 OK ( 57.70 sec) h2o-4.inp -75.95928403933030 OK ( 60.16 sec) h2o-5.inp -75.51398967100282 OK ( 52.38 sec) Hg_rel.inp -19596.66535605342142 OK ( 159.38 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-rel (54 of 263) done in 366.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QMMM/SE/regtest-force-mixing (72 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732555 OK ( 0.55 sec) ch2o-2.inp -5.75087368892706 OK ( 0.20 sec) ch2o-3.inp -5.75463060809440 OK ( 0.96 sec) H+.inp 0.23499952945092 OK ( 1.40 sec) ch2o-4.inp -5.75087369849489 OK ( 0.82 sec) ch2o-5.inp -5.75463063389098 OK ( 2.77 sec) ch2o.inp -5.75087391751536 OK ( 0.19 sec) ch2o-r.inp -5.75087391754637 OK ( 0.12 sec) ch2o-p.inp -5.75087391754637 OK ( 0.22 sec) co.inp -5.04980895105760 OK ( 0.14 sec) h2o-1.inp -130.55701160134805 OK ( 4.94 sec) h2o-2.inp -130.54671457543000 OK ( 3.83 sec) h2o-3.inp -130.53135445145833 OK ( 4.78 sec) h2o-4.inp -130.55701202522701 OK ( 4.82 sec) h2o.inp -130.41378131485655 OK ( 2.17 sec) h2o_hb_corr.inp -12.22019537999130 OK ( 4.46 sec) ch2o-ot1.inp -5.75817760657272 OK ( 0.40 sec) ch2o-ot2.inp -5.60300975790435 OK ( 0.28 sec) ch2o-ot3.inp -5.74238713882780 OK ( 0.39 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.37 sec) ch2o-ot6.inp -5.72519022607779 OK ( 0.29 sec) h2o-5.inp -130.55701160134805 OK ( 6.23 sec) test-lsd.inp -5.75878702495211 OK ( 1.79 sec) fa_atprop.inp -5.75463073188988 OK ( 0.56 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.15 sec) h2o_atprop.inp -130.55609411129302 OK ( 14.90 sec) h2o_md.inp -130.43511524968505 OK ( 9.03 sec) h2o_emd.inp -4.06522754234820 OK ( 6.26 sec) h2o_rtp.inp -4.06552855730937 OK ( 2.35 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 8.19 sec) h2o_hb_corr_1.inp -12.22019537999130 OK ( 4.72 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 4.81 sec) h2o_disp1.inp -130.41378131485655 OK ( 2.54 sec) h2o_disp2.inp -130.75835613183929 OK ( 2.86 sec) h2o_disp3.inp -130.76542984866677 OK ( 13.27 sec) h2o-6.inp -131.25337252595816 OK ( 13.68 sec) h2o-7.inp -131.26536755467669 OK ( 19.59 sec) h2o-atprop1.inp -130.77763634728421 OK ( 23.71 sec) h2o-atprop2.inp -131.68099550861828 OK ( 22.85 sec) h2o-atprop3.inp -131.33465894123026 OK ( 12.18 sec) c_kp1.inp -13.76936383448731 OK ( 28.93 sec) c_kp2.inp -13.76786043591555 OK ( 19.94 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/DFTB/regtest-scc (61 of 263) done in 278.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-xc (73 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105672729 OK ( 81.44 sec) H2plus2_implicit_md.inp -0.480570779548693 OK ( 55.95 sec) Hplus_dbl_cstr_md.inp -0.240556884153761 OK ( 30.45 sec) H2O_dbl_cstr_otcg.inp -17.21985837789023 OK ( 34.09 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-ps-implicit-2-1 (66 of 263) done in 205.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-hfx-wfn-fitting (74 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-gpw-3 H+.inp 0.01842623370785 OK ( 1.28 sec) H+.TI.inp 0.01842623370778 OK ( 1.33 sec) He2H-.inp -0.64219584186801 OK ( 1.29 sec) H+-bloechl.inp 0.01842328533395 OK ( 0.99 sec) He2H-bloechl-md.inp -0.53855807719112 OK ( 2.09 sec) He2H-bloechl.inp -0.33998448719862 OK ( 0.98 sec) H2O-bloechl.inp -17.15579833528903 OK ( 6.29 sec) H2O-bloechl-Spl.inp -17.15578542650906 OK ( 7.03 sec) H2O-bloechl-restraint.inp -17.14839328266717 OK ( 8.59 sec) CN.inp 0.751382 OK ( 1.61 sec) rsgrid-dist-1.inp -1.71460241037699 OK ( 10.93 sec) 2H2O_bsse.inp -0.000221 OK ( 3.58 sec) 2H2O_bsse_r.inp -0.000221 OK ( 2.55 sec) 3H2O_bsse.inp -1.271011 OK ( 5.98 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 5.83 sec) OH-H2O-bsse.inp -0.112213 OK ( 18.33 sec) H2O-langevin-1.inp -17.14549194468291 OK ( 3.20 sec) H2O-langevin-2.inp -17.14566019286764 OK ( 1.88 sec) H2O-ref-1.inp -17.14023455320298 OK ( 7.28 sec) H2O-ref-2.inp -17.14023455845739 OK ( 2.91 sec) H2O-ata.inp -17.14619637346805 OK ( 2.75 sec) CN-lowdin.inp 1.000000 OK ( 1.30 sec) H-ROKS.inp -0.47437344093798 OK ( 1.77 sec) N-ROKS.inp -9.72861898224370 OK ( 2.16 sec) O2-ROKS.inp -31.86289250218323 OK ( 7.19 sec) H+solv1.inp -0.10460403923654 OK ( 5.20 sec) H2O-solv.inp -14.76967241543438 OK ( 5.58 sec) H2O-solv2.inp -14.76967241543438 OK ( 5.78 sec) H2O-xc_none.inp -13.34544293762800 OK ( 4.44 sec) dynamics.inp -15.53408184308327 OK ( 1.35 sec) CH3OH.inp - OK ( 1.21 sec) rsgrid-dist-2.inp -17.15330028606827 OK ( 6.46 sec) rsgrid-dist-3.inp -16.47649111001171 OK ( 6.21 sec) dynamics-2.inp -17.19699427513620 OK ( 6.32 sec) ghost_overlap.inp -17.10554013359491 OK ( 3.90 sec) ghost_overlap_vdw.inp -17.10561530430220 OK ( 3.78 sec) NO2-mulliken.inp 1.000000 OK ( 8.12 sec) NO2-lowdin.inp 1.000000 OK ( 8.11 sec) O2-UKS-GPW-relax_multip.inp -31.86509210053505 OK ( 2.03 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069242799 OK ( 12.52 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209577860 OK ( 37.86 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-gpw-3 (63 of 263) done in 254.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-tddfpt (75 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-gpw-1 Ar.inp -21.04944231395058 OK ( 1.88 sec) NO2_lsd.inp -41.80953286582695 OK ( 6.66 sec) Ar-2.inp -21.04944231395058 OK ( 1.83 sec) Ar-3.inp -21.04610871679242 OK ( 1.25 sec) H2O_tddfpt.inp - OK ( 10.52 sec) H2O-tddfpt-saop.inp -17.25120086999120 OK ( 26.44 sec) Ar-4.inp -21.02354170107190 OK ( 3.56 sec) Ar-5.inp -20.99356122928004 OK ( 1.54 sec) pyridine.inp -57.88808976772812 OK ( 3.95 sec) Ar-12.inp -20.98454527375586 OK ( 0.78 sec) Ar-6.inp -63.10192148105368 OK ( 1.40 sec) Ar-7.inp -63.10192148105186 OK ( 1.15 sec) Ar-8.inp -63.10192148105186 OK ( 1.27 sec) Ar-9.inp -63.29915444324210 OK ( 1.87 sec) Ar-10.inp -63.29916456439325 OK ( 1.66 sec) Ar-11.inp -63.29916456439325 OK ( 1.67 sec) Ar-13.inp -21.19887770475345 OK ( 3.92 sec) K2.inp -0.37652979317666 OK ( 4.41 sec) H2.inp -1.06345574964567 OK ( 0.66 sec) H2O-geoopt.inp -17.15265559026892 OK ( 4.33 sec) H2O-fixed.inp -17.15247383327702 OK ( 4.39 sec) h2o_dip_berry.inp 2.91646301 OK ( 1.15 sec) h2o_dip_iso.inp 2.88539751 OK ( 1.25 sec) H2-inpp.inp - OK ( 0.96 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 1.78 sec) core_pp_1.inp -17.06757316686474 OK ( 0.72 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 ( 0.72 sec) H2O-noheader.inp -17.64549062000267 OK ( 0.70 sec) h4.t1.inp -2.09271001057907 OK ( 1.36 sec) h4.t2.inp -1.16908577343929 OK ( 1.81 sec) h4.t3.inp -2.02728809228922 OK ( 1.86 sec) h4.t4.inp 2.20545334174383 OK ( 1.81 sec) h4.t5.inp -2.09271001057907 OK ( 1.30 sec) h2.t1.inp -1.13667556232085 OK ( 16.98 sec) h2.t2.inp -1.13667556232085 OK ( 16.28 sec) Li2-0-SCF-PBE.inp -3.49794779473645 OK ( 60.59 sec) Li2-1-nSCF-EV.inp -3.56444711606754 OK ( 2.11 sec) Li2-2-nSCF-EV93.inp -3.88884912686047 OK ( 2.16 sec) Li2-3-nSCF-EV93.inp 0.054496680776 OK ( 2.19 sec) Li2-4-nSCF-EV93.inp -0.128993904859 OK ( 1.88 sec) Ne_debug.inp -34.33457110264325 OK ( 5.38 sec) ghost_md.inp 0.00000000000000 OK ( 5.34 sec) hf.inp -19.51410572465893 OK ( 0.68 sec) He_PBE.inp -1.14398524502663 OK ( 2.14 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-gpw-1 (65 of 263) done in 250.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-tddfpt-stda (76 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954555 OK ( 1.89 sec) base2.inp -4.08611630192434 OK ( 19.97 sec) base3.inp -4.08519715577319 OK ( 40.79 sec) str1.inp -4.08612900850098 OK ( 17.27 sec) str2.inp -32.67544573650539 OK ( 107.67 sec) str3.inp -4.08521550626912 OK ( 109.28 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/DFTB/regtest-scc-2 (62 of 263) done in 302.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-libxc (77 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543689 OK ( 0.94 sec) geo_opt_cg_2pnt.inp -35.282422123859753 OK ( 0.94 sec) geo_opt_cg_fit.inp -35.282422125840093 OK ( 2.34 sec) geo_opt_cg_gold.inp -35.282422125930701 OK ( 1.88 sec) geo_opt_lbfgs.inp -35.282422125160906 OK ( 0.60 sec) cell_opt_direct_bfgs.inp -35.644084205321583 OK ( 1.59 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340647 OK ( 2.12 sec) cell_opt_direct_cg_gold.inp -35.644084195146689 OK ( 5.82 sec) cell_opt_direct_lbfgs.inp -35.644084204262676 OK ( 0.94 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653514 OK ( 6.21 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084151951894 OK ( 3.67 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203939158 OK ( 8.46 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084203384061 OK ( 7.10 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084197950626 OK ( 3.57 sec) cs_geo_opt_bfgs.inp -34.165775691654964 OK ( 1.20 sec) cs_geo_opt_cg_2pnt.inp -34.165775860241929 OK ( 1.34 sec) cs_geo_opt_cg_fit.inp -34.165775838192211 OK ( 3.44 sec) cs_geo_opt_cg_gold.inp -34.165775835825698 OK ( 3.04 sec) cs_geo_opt_lbfgs.inp -34.165775670048333 OK ( 0.53 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233505 OK ( 1.73 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049041 OK ( 1.81 sec) cs_cell_opt_direct_cg_gold.inp -34.187395868578690 OK ( 6.03 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212164 OK ( 0.80 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767854 OK ( 3.35 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395723323718 OK ( 3.14 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859426331 OK ( 5.05 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395862265653 OK ( 3.56 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395836307275 OK ( 3.28 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867265361 OK ( 1.39 sec) cell_sym_cubic.inp -129.122479134200091 OK ( 4.87 sec) cell_sym_hexagonal.inp -129.052065318818308 OK ( 5.20 sec) cell_sym_monoclinic.inp -129.286370322015358 OK ( 5.49 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702942782 OK ( 4.73 sec) cell_sym_none.inp -129.286370315039164 OK ( 5.55 sec) cell_sym_orthorhombic.inp -129.286369453605346 OK ( 4.79 sec) cell_sym_rhombohedral.inp -129.034371050829208 OK ( 4.17 sec) cell_sym_tetragonal_ab.inp -129.236924374154654 OK ( 4.62 sec) cell_sym_tetragonal_ac.inp -129.221951275377990 OK ( 4.55 sec) cell_sym_tetragonal_bc.inp -129.123186086819771 OK ( 4.24 sec) cell_sym_tetragonal.inp -129.236924374154654 OK ( 4.57 sec) cell_sym_triclinic.inp -129.286370315039164 OK ( 5.54 sec) cell_opt_constraint_none.inp -1210.562919202424382 OK ( 3.83 sec) cell_opt_constraint_xy.inp -1210.460826328136363 OK ( 5.18 sec) cell_opt_constraint_z.inp -1210.524637046745966 OK ( 3.72 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-opt (69 of 263) done in 183.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-ps-implicit-2-2 (78 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.664207876421E+03 OK ( 154.62 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 35.71 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QMMM/SE/regtest-force-mixing (72 of 263) done in 193.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QMMM/QS/regtest-1 (79 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055974 OK ( 10.65 sec) H2O-ls-emd-ewindow.inp 0.05293807927566 OK ( 7.32 sec) H2O-ls-emd-ngs.inp -17.02550719537816 OK ( 3.92 sec) H2O-ls-rtp-bch.inp -17.08907706662019 OK ( 4.37 sec) H2O-ls-rtp.inp -17.08907732641316 OK ( 7.71 sec) H2O-ls-rtp-scf-restart.inp -17.08907732641316 OK ( 2.04 sec) H2O-ls-emd-scf-restart.inp -17.08906866055974 OK ( 2.95 sec) H2O-ls-emd-mcweeny.inp -17.08906866055975 OK ( 9.75 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336626 OK ( 3.30 sec) emd-KG.inp -18.11820168769539 OK ( 6.95 sec) H2plus-ls-rtp.inp -0.52809706445738 OK ( 5.46 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 5.39 sec) H2O-ls-emd-mixing.inp -17.08894042536458 OK ( 18.26 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556816930 OK ( 118.62 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-ls-rtp (71 of 263) done in 217.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-gpw-6-2 (80 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-ot C2H4-init.inp -12.67942273926137 OK ( 1.27 sec) C2H4.inp -13.40449179131760 OK ( 7.01 sec) He2_ddapc_constraint.inp -5.12409717641050 OK ( 8.57 sec) He2_ddapc_constraint-2.inp -45.93923589562690 OK ( 9.05 sec) He2_ddapc_constraint-3.inp -6.83736408132081 OK ( 12.07 sec) He2_none.inp -5.14307655580281 OK ( 4.56 sec) He2_none_full_all.inp -5.14633419449032 OK ( 10.99 sec) He2_none_full_single.inp -5.14635296460565 OK ( 9.28 sec) He2_none_full_inverse.inp -5.14635321453399 OK ( 8.88 sec) He2_lumos.inp - OK ( 19.26 sec) H2O-geo-ot-evals.inp -16.79779859561368 OK ( 3.26 sec) H2O-geo-ot-mols.inp -33.56384349082505 OK ( 5.68 sec) H2O-geo-ot-pdos.inp -17.11010057083336 OK ( 12.40 sec) H2O-geo-pdos.inp -17.11090886162133 OK ( 11.09 sec) H2O-geo-pdos_comp.inp -17.11090886166298 OK ( 15.98 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083336 OK ( 17.81 sec) H2O-geo-pdos_comp_list.inp -17.11090886166298 OK ( 15.33 sec) H2O-geo-ot-lumo-all.inp -17.08951226957506 OK ( 8.69 sec) sic_ddapc_rt.inp -13.49756236388157 OK ( 4.33 sec) He2_ddapc_constraint-4.inp -5.11306984458334 OK ( 8.83 sec) H2-BECKE-MD.inp -1.22343353229862 OK ( 63.55 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115982 OK ( 30.81 sec) sic_energy.inp -16.68885651353233 OK ( 2.02 sec) C2H4-elf.inp -13.40989428421622 OK ( 4.24 sec) He_a_xyz.inp -2.79892971636457 OK ( 0.58 sec) He_a_xz.inp -2.79892418663775 OK ( 0.55 sec) He_a_yz.inp -2.79892418663775 OK ( 0.55 sec) He_a_xy.inp -2.79892418663775 OK ( 0.55 sec) He_a_x.inp -2.79892988624896 OK ( 0.62 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 ( 11.28 sec) H2O-geo-dos-2.inp -17.11090886164503 OK ( 10.31 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-ot (64 of 263) done in 341.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-12 (81 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.02754472903372 OK ( 20.87 sec) argon06.inp -85.18920856558502 OK ( 11.93 sec) argon07.inp -85.02497817793898 OK ( 33.64 sec) argon08.inp -85.02306261372519 OK ( 33.09 sec) argon09.inp -85.02787775598861 OK ( 17.03 sec) argon10.inp -85.02786470427053 OK ( 16.98 sec) argon11.inp -84.67837136855154 OK ( 32.49 sec) argon12.inp -84.67843111945345 OK ( 40.49 sec) argon13.inp -84.81673425599573 OK ( 16.69 sec) argon14.inp -84.69943317947221 OK ( 6.49 sec) argon-beef.inp -42.46387625350558 OK ( 44.90 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 1.00 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 6.19 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 13.98 sec) dftd3bj_t4.inp -84.2983390350 OK ( 9.01 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-dft-vdw-corr-3 (68 of 263) done in 315.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-lvlshift (82 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.05 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.04 sec) 1He_PBE0.inp -2.894541926125 OK ( 0.06 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.05 sec) 3He_PBE.inp -1.898978064584 OK ( 0.05 sec) 3He_PBEsol.inp -1.865368393941 OK ( 0.05 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 ( 0.06 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.06 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 ( 29.38 sec) 3H2_PBE.inp -0.79527067237622 OK ( 50.99 sec) 1H2_PBEsol.inp -1.14060061541955 OK ( 29.07 sec) 3H2_PBEsol.inp -0.77570074529879 OK ( 50.97 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-xc (73 of 263) done in 171.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-plus_u (83 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 4.12 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 4.32 sec) NO_tddfpt-s-1.inp 0.348494E+00 OK ( 18.26 sec) NO_tddfpt-t-1.inp 0.359779E+00 OK ( 18.97 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 5.41 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 5.19 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 19.59 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 5.92 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 6.89 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 12.32 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 20.30 sec) H2O_tddfpt_NTO.inp 0.551476E+00 OK ( 8.71 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-tddfpt (75 of 263) done in 138.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-ps-implicit-1-3 (84 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718458 OK ( 13.09 sec) wfn_mix_1.inp -16.04727679178635 OK ( 5.30 sec) wfn_mix_2.inp -17.19408422718460 OK ( 23.18 sec) wfn_mix_loc-0.inp -17.18852591875706 OK ( 18.15 sec) wfn_mix_loc-1.inp -16.86459883779086 OK ( 11.41 sec) wfn_mix_loc_mark-0.inp -17.18852591875706 OK ( 18.46 sec) wfn_mix_loc_mark-1.inp -16.75084004876599 OK ( 8.12 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 21.93 sec) H2O-delta-01.inp -16.81088193411486 OK ( 64.58 sec) H2O-delta-02.inp -17.17819891050900 OK ( 31.99 sec) H2O-delta-03.inp -16.81088185881686 OK ( 62.17 sec) H2O-delta-04.inp -17.17819854564586 OK ( 29.29 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 20.46 sec) H2O_added_mos_emd.inp -17.16616425765392 OK ( 16.66 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-rtp-3 (67 of 263) done in 354.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-admm-4 (85 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104418933 OK ( 42.05 sec) H2-block-02.inp -5.92585104418933 OK ( 43.80 sec) H2-block-03.inp -5.92585104418933 OK ( 41.80 sec) H2-block-04.inp -5.92585104418933 OK ( 43.49 sec) H2-block-05.inp -6.05772455352279 OK ( 8.86 sec) H2-block-06.inp -5.79943194410605 OK ( 106.36 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-hfx-block (70 of 263) done in 291.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/ATOM/regtest-1 (86 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541228176 OK ( 32.79 sec) C-HF-q4-semi.inp 7.4532330840 OK ( 25.46 sec) C-rsPBE-q4-semi.inp 7.3738759010 OK ( 30.35 sec) C-rsPBE-q4-num.inp 7.3738759769 OK ( 10.21 sec) C-rsPBE-q4-num-herm.inp 7.3738759393 OK ( 8.95 sec) H-B3LYP-q1.inp 2.5428629360 OK ( 29.92 sec) O-B97-q6.inp 30.4819187942 OK ( 39.45 sec) O-PBE0-q6.inp 2055.4452368049 OK ( 69.61 sec) O_KG.inp 0.9385716533E-01 OK ( 0.27 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.32 sec) C_nlcc_2.inp -6.886838336582 OK ( 2.36 sec) C_nlcc_3.inp 21.5212135917 OK ( 42.16 sec) C_nlcc_4.inp 1463.9134009828 OK ( 247.98 sec) upf1.inp -5.352864657647 OK ( 1.19 sec) upf2.inp -5.363886120382 OK ( 0.93 sec) ecp1.inp -5.362932801635 OK ( 0.33 sec) ecp2.inp -5.362932801635 OK ( 0.33 sec) ecp3.inp -14.882766372377 OK ( 0.36 sec) C_basis1.inp -37.747721651890 OK ( 0.65 sec) C_basis2.inp -37.728835366125 OK ( 0.10 sec) C_basis3.inp -13.923782735900 OK ( 0.60 sec) C_grb.inp -5.360945665362 OK ( 2.23 sec) Li_NLCC.inp 0.5527955347 OK ( 14.71 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/ATOM/regtest-pseudo (60 of 263) done in 576.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-gw-ic-model (87 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349917E+00 OK ( 19.88 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212156E+00 OK ( 47.37 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452E+00 OK ( 9.56 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483E+00 OK ( 0.37 sec) CH2O_stda-xtb-s.inp 0.256889E-01 OK ( 0.44 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658E+00 OK ( 6.08 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329E+00 OK ( 13.74 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565E+00 OK ( 6.43 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391E+00 OK ( 8.41 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489E+00 OK ( 8.19 sec) H2O_tddfpt_stda-s-1.inp 0.173064E+00 OK ( 2.48 sec) NO_tddfpt_stda-s-1.inp 0.375613E+00 OK ( 12.72 sec) water_xTB.inp 0.185374E+00 OK ( 20.95 sec) water_xTBi_NTO.inp 0.185374E+00 OK ( 22.78 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-tddfpt-stda (76 of 263) done in 189.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-almo-md (88 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964071316 OK ( 28.43 sec) CH3-PBE0.inp -7.36936246287964 OK ( 21.08 sec) CH3-PBE0_TC.inp -7.35880126707141 OK ( 43.88 sec) CH4-HSE06.inp -8.07752172778776 OK ( 18.80 sec) CH4-HSE06_2.inp -8.07752172778776 OK ( 18.28 sec) CH4-HSE06_TC_2.inp -8.07752172778776 OK ( 28.01 sec) CH4-rsLDA.inp -8.07876568953505 OK ( 22.30 sec) CH4-PBE0.inp -8.07859057522744 OK ( 15.49 sec) CH4-PBE0_TC.inp -8.06493647354293 OK ( 29.35 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-hfx-wfn-fitting (74 of 263) done in 232.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-pao-1 (89 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886991 OK ( 66.01 sec) H2O_mixed_periodic_planar.inp -17.23057683721644 OK ( 72.27 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192259 OK ( 40.13 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-ps-implicit-2-2 (78 of 263) done in 181.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-ri-mp2 (90 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74956799 OK ( 121.33 sec) hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 126.15 sec) hbn3_1h2o_dipcor_ff.inp 13.98684707 OK ( 122.59 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.32520255 OK ( 132.53 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 114.12 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-slab (59 of 263) done in 621.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-almo-2 (91 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 2.12 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 2.10 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.22 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.24 sec) water_massive.inp -0.643671130135E+01 OK ( 1.34 sec) water_3_dist_startC.inp -0.145189973904E-03 OK ( 2.35 sec) acn-3.inp - OK ( 1.20 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.33 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.27 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.31 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.28 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 1.48 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.81 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 1.30 sec) test_pair.inp -0.138093943980071 OK ( 0.12 sec) test_ub1.inp 3.217393655177664 OK ( 0.05 sec) test_ub2.inp 2.580760859555949 OK ( 0.05 sec) mfi.inp 0.433855168086E+00 OK ( 2.76 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 2.12 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 2.28 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 2.25 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.32 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.33 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.73 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.83 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 2.30 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 2.17 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 2.17 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 2.27 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 2.24 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 2.30 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 2.33 sec) water_3_dist_2_restr.inp 0.705966204146E-03 OK ( 1.87 sec) interface.inp -0.582242994901E+00 OK ( 0.22 sec) interface-2.inp - OK ( 0.18 sec) mfi_geo.inp 0.1229559807 OK ( 2.06 sec) mfi_geo2.inp 0.0119785072 OK ( 3.83 sec) mfi_geo3.inp 0.0000039863 OK ( 4.44 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 1.44 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 1.41 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 1.38 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 1.38 sec) argon_opt_cell.inp -0.1961397906 OK ( 17.52 sec) argon_opt_cell_ks.inp -0.1951755513 OK ( 14.09 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 1.69 sec) Si_tersoff.inp -4.9278652447 OK ( 3.63 sec) nptf_ortho.inp -0.168009364820E+01 OK ( 1.11 sec) nptf_ortho_screen.inp -0.168087079778E+01 OK ( 1.16 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.36 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 ( 0.38 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-12 (81 of 263) done in 132.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-nonortho (92 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 39.70 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-gw-ic-model (87 of 263) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-gapw-4 (93 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109223791 OK ( 20.77 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 20.74 sec) c2h2-gpw-off.inp -12.47387109223791 OK ( 19.94 sec) c2h2-gpw-off.inp 0.261219 OK ( 20.26 sec) c2h2-gpw-reduce.inp -12.47387109223791 OK ( 20.52 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 19.93 sec) c2h2-gpw-restore.inp -12.47387109223791 OK ( 20.37 sec) c2h2-gpw-restore.inp 0.261219 OK ( 20.41 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-lvlshift (82 of 263) done in 168.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QMMM/SE/regtest (94 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012368 OK ( 35.45 sec) Ar_mixed_planar.inp -21.07446762463941 OK ( 31.73 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739743 OK ( 5.62 sec) Ar_spatial_dep_dielec.inp -33.08869360711056 OK ( 24.90 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132521 OK ( 68.39 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-ps-implicit-1-3 (84 of 263) done in 170.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-7-2 (95 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205329702 OK ( 0.80 sec) H2O-qmmm-gauss-1.inp -16.70851092184205 OK ( 17.21 sec) H2O-qmmm-gauss-2.inp -16.86188849951869 OK ( 2.68 sec) H2O-qmmm-gauss-3.inp -16.83342020737322 OK ( 2.94 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 5.21 sec) H2O-qmmm-gauss-5.inp -16.86188849951869 OK ( 2.40 sec) H2O-qmmm-gauss-6.inp -16.78375982393478 OK ( 2.42 sec) H2O-qmmm-gauss-7.inp -16.89896479548644 OK ( 2.33 sec) H2O-qmmm-gauss-8.inp -16.87501328403118 OK ( 2.34 sec) H2O-qmmm-gauss-9.inp -16.69361998788366 OK ( 2.14 sec) H2O-qmmm-gauss-10.inp -16.76034008277608 OK ( 1.83 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 3.32 sec) H2O-qmmm-gauss-12.inp -16.85836829399373 OK ( 2.53 sec) H2O-qmmm-gauss-13.inp -16.67363982385618 OK ( 5.28 sec) H2O-qmmm-none-1.inp -16.8984814276 OK ( 3.70 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 12.30 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 2.71 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 4.85 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 5.07 sec) H2O-qmmm-gauss-18.inp -17.4328106396 OK ( 8.80 sec) H2O-qmmm-gauss-19.inp -17.4328106396 OK ( 8.77 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414136608 OK ( 56.47 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620358951 OK ( 83.02 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QMMM/QS/regtest-1 (79 of 263) done in 254.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-nmr-uks-1 (96 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525975 OK ( 11.03 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448825748 OK ( 9.33 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205541991 OK ( 9.46 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448825748 OK ( 8.97 sec) MD-1.inp -8.09070010111084 OK ( 43.69 sec) MD-2_OT.inp -8.08815690678404 OK ( 44.06 sec) MD-2_no_OT.inp -8.08817594713595 OK ( 46.68 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-admm-4 (85 of 263) done in 179.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-hfx-periodic (97 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388142587 OK ( 6.58 sec) H2O-rks-otcg.inp 0.00810424620614 OK ( 7.50 sec) H2O-uks-diag.inp 0.00708260976912 OK ( 8.68 sec) H2O-uks-otcg.inp 0.00708256745201 OK ( 12.64 sec) H2O-rks-diag-mulliken.inp 0.04016461164780 OK ( 6.69 sec) H2O-rks-otcg-mulliken.inp 0.04016161477810 OK ( 9.23 sec) H2O-uks-diag-mulliken.inp 0.04340477282840 OK ( 8.26 sec) H2O-uks-otcg-mulliken.inp 0.04340807277636 OK ( 10.93 sec) H2O-rks-diag-lowdin.inp 0.03063888608614 OK ( 2.70 sec) H2O-rks-otcg-lowdin.inp 0.03063889566775 OK ( 0.64 sec) H2O-uks-diag-lowdin.inp 0.03279091877857 OK ( 4.38 sec) H2O-uks-otcg-lowdin.inp 0.03279099850714 OK ( 4.95 sec) H2O-rks-u_ramping.inp 0.04016157906545 OK ( 18.62 sec) H2O-uks-u_ramping.inp 0.04016672561724 OK ( 31.54 sec) H2O-rks-u_ramping_reset.inp 0.04016030369307 OK ( 24.83 sec) H2O-uks-u_ramping_reset.inp 0.04016518519180 OK ( 42.59 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-plus_u (83 of 263) done in 211.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-hybrid-4 (98 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/ATOM/regtest-1 Ac.inp -24338.791030114011 OK ( 0.40 sec) Ag.inp -5315.691187428910 OK ( 2.67 sec) Al.inp -242.815232497788 OK ( 1.50 sec) Am.inp -30427.792798442031 OK ( 3.20 sec) Ar.inp -526.694446799818 OK ( 1.31 sec) As.inp -2260.822276847682 OK ( 2.29 sec) At.inp -21838.167125322623 OK ( 0.32 sec) Au.inp -19017.203789897983 OK ( 0.87 sec) Ba.inp -8135.267022793058 OK ( 0.60 sec) Be.inp -12.028666750855 OK ( 0.21 sec) Bi.inp -21538.492056252588 OK ( 3.64 sec) B.inp -24.642996122822 OK ( 1.79 sec) Bk.inp -29092.102935137071 OK ( 1.64 sec) Br.inp -2573.230344502084 OK ( 0.16 sec) Ca.inp -36.624348718726 OK ( 0.15 sec) Cd.inp -4755.162250522523 OK ( 0.09 sec) Ce.inp -7580.953295739562 OK ( 0.71 sec) Cf.inp -32945.088998310297 OK ( 0.66 sec) C.inp -37.800453482379 OK ( 1.34 sec) Cl.inp -12.014421996940 OK ( 0.17 sec) Cm.inp -32145.587504854757 OK ( 0.59 sec) Co.inp -1380.064008932946 OK ( 1.39 sec) Cr.inp -1048.280115347613 OK ( 1.58 sec) Cs.inp -7783.852858866986 OK ( 2.45 sec) Cu.inp -1660.947580362264 OK ( 2.98 sec) Dy.inp -12424.359254432242 OK ( 2.08 sec) Er.inp -13365.376348109539 OK ( 1.85 sec) Es.inp -28975.418149043042 OK ( 0.10 sec) Eu.inp -11038.900942216114 OK ( 2.16 sec) Fe.inp -1269.185907354047 OK ( 0.13 sec) F.inp -24.155930244393 OK ( 0.12 sec) Fm.inp -31274.345815344717 OK ( 1.54 sec) Fr.inp -24256.533496930366 OK ( 1.79 sec) Ga.inp -141.305136524845 OK ( 0.30 sec) Gd.inp -10382.687670791553 OK ( 0.69 sec) Ge.inp -2076.605271023543 OK ( 2.72 sec) He.inp -2.855160426154 OK ( 0.07 sec) Hf.inp -14315.157855084741 OK ( 0.40 sec) Hg.inp -18489.969415112191 OK ( 3.69 sec) H.inp -0.457648648451 OK ( 0.07 sec) Ho.inp -12061.463640656415 OK ( 1.89 sec) I.inp -6277.337937891361 OK ( 0.08 sec) In.inp -5742.002592064524 OK ( 2.14 sec) Ir.inp -16809.392853649304 OK ( 2.49 sec) K.inp -599.894767798057 OK ( 0.07 sec) Kr.inp -1202.238539503365 OK ( 0.44 sec) La.inp -8907.178393447994 OK ( 0.61 sec) Li.inp -7.448964316275 OK ( 0.04 sec) Lr.inp -33560.761446558674 OK ( 0.95 sec) Lu.inp -13847.754838319997 OK ( 0.67 sec) Md.inp -32034.920390459105 OK ( 1.04 sec) Mg.inp -199.838235999810 OK ( 0.07 sec) Mn.inp -1148.426745992359 OK ( 1.28 sec) Mo.inp -7.280764062212 OK ( 0.21 sec) Na.inp -162.164361900050 OK ( 3.20 sec) Nb.inp -3788.706944734593 OK ( 0.68 sec) Nd.inp -9285.360557295495 OK ( 2.21 sec) Ne.inp -128.741292431383 OK ( 2.20 sec) Ni.inp -1507.584369129006 OK ( 2.15 sec) N.inp -54.324392743876 OK ( 0.48 sec) No.inp -32781.062987846934 OK ( 0.68 sec) Np.inp -26324.227023421790 OK ( 0.69 sec) O.inp -74.916452218172 OK ( 0.45 sec) Os.inp -16293.593739778893 OK ( 1.21 sec) Pa.inp -25009.637645804196 OK ( 1.24 sec) Pb.inp -19523.620036653589 OK ( 2.69 sec) Pd.inp -4937.941493761915 OK ( 2.75 sec) P.inp -341.025422074613 OK ( 4.01 sec) Pm.inp -9651.249736044892 OK ( 1.89 sec) Po.inp -20670.502303047488 OK ( 1.67 sec) Pr.inp -8895.969300207915 OK ( 0.47 sec) Pt.inp -16995.855824396440 OK ( 0.42 sec) Pu.inp -27028.459891878854 OK ( 3.06 sec) Ra.inp -14723.104398983742 OK ( 0.24 sec) Rb.inp -2936.319637163682 OK ( 1.08 sec) Re.inp -15779.783125021511 OK ( 0.81 sec) Rh.inp -4682.991529519682 OK ( 0.45 sec) Rn.inp -21819.776384259407 OK ( 2.13 sec) Ru.inp -4438.882360361491 OK ( 1.49 sec) Sb.inp -6310.230407621423 OK ( 1.31 sec) Sc.inp -758.665287388328 OK ( 1.04 sec) Se.inp -2401.120959563851 OK ( 1.95 sec) Si.inp -289.360567005378 OK ( 1.45 sec) S.inp -398.093297681922 OK ( 1.49 sec) Sm.inp -10038.122558654803 OK ( 3.03 sec) Sn.inp -6019.814831869660 OK ( 1.41 sec) Sr.inp -3129.388218546490 OK ( 1.11 sec) Ta.inp -14795.474901677406 OK ( 1.73 sec) Tb.inp -11229.649115708382 OK ( 0.95 sec) Tc.inp -4206.714144398889 OK ( 0.58 sec) Te.inp -6614.277191170431 OK ( 1.98 sec) Th.inp -24362.665311389974 OK ( 2.31 sec) Ti.inp -849.069869775765 OK ( 1.78 sec) Tl.inp -18964.980392422684 OK ( 0.80 sec) Tm.inp -12943.673231341236 OK ( 2.97 sec) U.inp -25598.130377186026 OK ( 2.73 sec) V.inp -941.660675122607 OK ( 0.40 sec) W.inp -15283.018032218453 OK ( 1.60 sec) Xe.inp -5307.534782330820 OK ( 0.67 sec) Yb.inp -13395.794054369175 OK ( 0.92 sec) Y.inp -3333.557345854186 OK ( 0.63 sec) Zn.inp -1699.535304184785 OK ( 0.20 sec) Zr.inp -3536.662607697579 OK ( 1.34 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/ATOM/regtest-1 (86 of 263) done in 194.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-gapw (99 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966916423 OK ( 2.57 sec) H2_pao_exp.inp -1.160920889695197 OK ( 30.14 sec) H2_pao_fock.inp -1.160920879048784 OK ( 27.14 sec) H2_pao_rotinv.inp -1.160920882475591 OK ( 8.23 sec) H2_pao_gth.inp -1.160920853940324 OK ( 17.08 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 12.39 sec) H2_pao_exp_checkgrad.inp - OK ( 4.01 sec) H2_pao_fock_checkgrad.inp - OK ( 7.69 sec) H2_pao_rotinv_checkgrad.inp - OK ( 5.32 sec) H2_pao_gth_checkgrad.inp - OK ( 15.52 sec) H2_pao_fock_checkforces.inp - OK ( 8.56 sec) H2_pao_rotinv_checkforces.inp - OK ( 8.93 sec) H2O_hybrid_ML.inp -17.187378917439418 OK ( 3.81 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-pao-1 (89 of 263) done in 160.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-nmr-6 (100 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557671324513 OK ( 20.49 sec) RI_MP2_H2O_MME.inp -17.054236987682273 OK ( 5.31 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399838774 OK ( 23.16 sec) RI_MP2_CH3.inp -7.284101370683600 OK ( 12.18 sec) opt_basis_O_ext_init.inp -0.09704622649408 OK ( 22.83 sec) opt_basis_O_auto_gen.inp -0.09700204992363 OK ( 28.43 sec) opt_basis_O_num_func.inp -0.09706603136714 OK ( 20.83 sec) RI_MP2_CH3_auto.inp -7.283986189880863 OK ( 11.10 sec) RI_MP2_H2O_svd.inp -17.049450983956834 OK ( 8.64 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-ri-mp2 (90 of 263) done in 160.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-ot-1 (101 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-kp-1 c_1.inp -45.10384660417727 OK ( 60.16 sec) c_2.inp -45.68042106170540 OK ( 81.17 sec) c_3.inp -45.66762356227675 OK ( 63.97 sec) c_4.inp -45.66762356227675 OK ( 64.82 sec) c_5.inp -46.02680478900012 OK ( 36.44 sec) c_6.inp -45.65758013574268 OK ( 38.56 sec) c_gapw.inp -302.06260708585859 OK ( 54.54 sec) c_gapwxc.inp -45.66746891467078 OK ( 59.68 sec) cn_1.inp -49.27303752715017 OK ( 93.76 sec) c_dos.inp -45.65699752126636 OK ( 259.29 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-kp-1 (57 of 263) done in 820.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QMMM/QS/regtest-cdft (102 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420359 OK ( 0.45 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482423017 OK ( 0.47 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549252 OK ( 0.68 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310725 OK ( 0.67 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672387 OK ( 0.78 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547741795 OK ( 0.72 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333186 OK ( 0.86 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839851 OK ( 0.89 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699593 OK ( 0.99 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934948 OK ( 1.01 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535751 OK ( 0.65 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410289 OK ( 0.69 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843827 OK ( 0.74 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997920 OK ( 0.66 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055763 OK ( 0.90 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735538 OK ( 0.93 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106034 OK ( 1.04 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522517 OK ( 0.91 sec) UO2-switch2binary_restart-1.inp -77.426302152735047 OK ( 0.84 sec) UO2-switch2binary_restart-2.inp -77.379440574247951 OK ( 0.87 sec) UO2-switch2binary_restart-3.inp -77.372160495540044 OK ( 0.95 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184137358807 OK ( 1.08 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600962788110 OK ( 0.91 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969918737873 OK ( 2.09 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440298183958078 OK ( 2.35 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246616984 OK ( 2.92 sec) UO2-2x2x2-genpot_units.inp -77.461096432231173 OK ( 0.99 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232766 OK ( 0.68 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309457 OK ( 1.40 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722075 OK ( 0.89 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950220023 OK ( 2.10 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455303 OK ( 0.65 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101319 OK ( 1.54 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618425 OK ( 0.95 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020459894 OK ( 1.91 sec) UO2-2x2x2-cascade-1.inp -77.223324647985123 OK ( 4.46 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455303 OK ( 0.65 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043114780 OK ( 0.90 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089610 OK ( 0.67 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549252 OK ( 0.66 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266336 OK ( 0.89 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972881 OK ( 0.66 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232766 OK ( 0.58 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377254 OK ( 0.98 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543729 OK ( 0.71 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549252 OK ( 0.69 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915493 OK ( 0.93 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499302 OK ( 0.70 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070552 OK ( 1.05 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774068065 OK ( 0.55 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070623 OK ( 0.48 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827853597 OK ( 2.65 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827851608 OK ( 0.59 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827854876 OK ( 0.66 sec) UO2-4x4x4-fixd.inp -619.588154772235043 OK ( 1.93 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 3.12 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 3.17 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 3.85 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 2.30 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-7-2 (95 of 263) done in 108.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/SE/regtest-2-2 (103 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 1.18 sec) mol.inp -0.713831957463E+02 OK ( 39.88 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.52 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 ( 0.15 sec) water_3_fdbg.inp -348.94150458005095 OK ( 3.15 sec) water_3_fdbg_inv.inp -352.12828908277049 OK ( 3.56 sec) water_3_full.inp -12.8190719912 OK ( 1.73 sec) water_3_full_num.inp -12.8190719693 OK ( 1.67 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 8.45 sec) water_3_walls.inp -0.127764135533E+02 OK ( 8.73 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 8.13 sec) zwitt.inp -0.336338875788E+02 OK ( 8.49 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 14.53 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 14.04 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 15.72 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 18.18 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QMMM/SE/regtest (94 of 263) done in 160.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-gapw-1 (104 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845207359516 OK ( 51.01 sec) almo-md-full-x-then-scf.inp -136.986095054992234 OK ( 72.63 sec) almo-md-no-aspc.inp -136.473484272131202 OK ( 25.49 sec) xalmo-scf-md.inp -136.705599283542000 OK ( 52.76 sec) almo-md.inp -136.622582484214121 OK ( 28.89 sec) almo-md-wannier.inp -136.473478973449147 OK ( 21.26 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-almo-md (88 of 263) done in 257.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-ps-implicit-1-1 (105 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249671 OK ( 76.54 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698960 OK ( 76.21 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272434 OK ( 76.28 sec) si8_noort_broy_wc_direct_ene.inp 555.1771780326 OK ( 77.85 sec) si8_lsd_broy_stm.inp -30.92831595126396 OK ( 25.63 sec) si8_lsd_broy_wc_ene.inp 1440.4655687179 OK ( 21.63 sec) si8_lsd_broy_wc.inp 2032.3788473816 OK ( 20.00 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-gpw-6-2 (80 of 263) done in 379.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-pao-4 (106 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 3.68 sec) CH4-PBE0_TC.inp -7.94392207394978 OK ( 14.43 sec) CH3-PBE0_TC.inp -7.34351803811806 OK ( 15.43 sec) CH3-PBE0_TC_LRC.inp -7.35848767039027 OK ( 21.82 sec) CH4-PBE0_TC_LRC.inp -7.96099821193430 OK ( 17.46 sec) farming-1.inp - OK ( 30.65 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853833 OK ( 2.90 sec) Ne-periodic-shortrange.inp -772.98184640121008 OK ( 25.63 sec) wB97X-V.inp -1.11098988553847 OK ( 8.33 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-hybrid-4 (98 of 263) done in 147.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-kind (107 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581145 OK ( 9.93 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251470402 OK ( 11.28 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833455457 OK ( 9.96 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251474714 OK ( 19.36 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581141 OK ( 7.72 sec) H2O-hybrid-tpssh_libxc.inp -76.40464600997490 OK ( 8.03 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833455847 OK ( 18.92 sec) H2O-tpssx_libxc.inp -33.88300963208539 OK ( 9.46 sec) diamond_br89_libxc_uks.inp -11.06581614908335 OK ( 250.99 sec) diamond_br89_libxc.inp -11.06581614908335 OK ( 124.46 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-libxc (77 of 263) done in 477.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-polar (108 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-nonortho graphite.inp -0.195249325171E+02 OK ( 4.41 sec) graphite2.inp -0.197272966908E+02 OK ( 4.77 sec) graphite3.inp -0.195249325171E+02 OK ( 4.23 sec) graphite-stm.inp - OK ( 57.95 sec) graphite-lumo.inp -15.517030 OK ( 11.37 sec) graph_b111.inp 2.15956188E+01 OK ( 85.54 sec) graph_b111_gapw.inp 1.70660770E+01 OK ( 103.19 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-nonortho (92 of 263) done in 277.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-5 (109 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-gapw-4 CO.inp -111.98853660284692 OK ( 2.55 sec) CO_xastpxfh.inp -92.34078808085420 OK ( 8.48 sec) CO_xastpxfh_locall.inp -92.76703520816095 OK ( 11.59 sec) CO_xastpxfh_150Ry.inp -92.84739365620354 OK ( 12.46 sec) CO_xastpxfh_pdos.inp -92.34078808085420 OK ( 10.44 sec) H2O_gpw.inp -17.10774257570848 OK ( 9.72 sec) Ne-BP.inp -128.04346037104060 OK ( 11.83 sec) H2O_gpw_full_gapw.inp -17.10774257570848 OK ( 9.73 sec) H2O_Onopaw.inp -17.10774257570848 OK ( 9.61 sec) H2O_allnopaw.inp -16.14000416645954 OK ( 111.32 sec) H2O_Hnopaw_pp.inp -14.67461500143063 OK ( 1.97 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 2.96 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 2.96 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 3.05 sec) H2O_Onopaw_gop.inp -17.10699808931146 OK ( 8.13 sec) Fe.inp -1169.32261586005575 OK ( 2.29 sec) H2O_constant_extpot_GAPW.inp -17.15693243216053 OK ( 8.89 sec) H2O_uniform_efield_GAPW.inp -17.15696477358614 OK ( 11.43 sec) O2_xas_beta_spin.inp -20.79715367779703 OK ( 18.85 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-gapw-4 (93 of 263) done in 271.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-nmr-1 (110 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 198.10 sec) Ar_2.inp -1055.79170847233968 OK ( 13.33 sec) Ar_3.inp -1055.30526447111197 OK ( 14.07 sec) Al_1_4.inp -8.27931596226247 OK ( 161.21 sec) H_sym.inp - OK ( 6.85 sec) cc1.inp -45.64761389790409 OK ( 217.62 sec) cc2.inp -46.03625569798456 OK ( 223.58 sec) C_bs.inp -11.26359819446578 OK ( 19.00 sec) C_band1.inp -45.08915810850812 OK ( 59.44 sec) C_band2.inp -45.08915810850812 OK ( 63.04 sec) C_band3.inp -45.08903830921184 OK ( 65.41 sec) ccn1.inp 12.8455 OK ( 56.83 sec) ccn2.inp 12.8456 OK ( 88.66 sec) ccn3.inp 3.7586 OK ( 24.77 sec) ccn4.inp 3.7586 OK ( 39.33 sec) cc2_lri.inp -55.63725191012847 OK ( 92.23 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-kp-2 (35 of 263) done in 1354.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-ot-2 (111 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681316E+03 OK ( 15.76 sec) O2-UKS-NMR-2.inp 0.681807E+03 OK ( 15.96 sec) O2-UKS-NMR-3.inp 0.681173E+03 OK ( 14.83 sec) O2-UKS-NMR-4.inp 0.714228E+03 OK ( 7.19 sec) O2-UKS-NMR-5.inp 0.681807E+03 OK ( 16.96 sec) O2-UKS-NMR-6.inp 0.681807E+03 OK ( 17.00 sec) O2-UKS-NMR-7.inp 0.681072E+03 OK ( 16.13 sec) O2-UKS-NMR-8.inp 0.681807E+03 OK ( 17.02 sec) O2-UKS-NMR-9.inp 0.681173E+03 OK ( 15.85 sec) O2-UKS-NMR-10.inp 0.681072E+03 OK ( 16.58 sec) O2-UKS-NMR-11.inp 0.681807E+03 OK ( 16.54 sec) O2-UKS-NMR-12.inp 0.679902E+03 OK ( 16.59 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-nmr-uks-1 (96 of 263) done in 195.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-almo-1 (112 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504501113 OK ( 6.84 sec) H2O-trunc-auto.inp -75.99943504501113 OK ( 7.74 sec) H2O-coul-0.inp -76.02314790926962 OK ( 4.91 sec) H2O-trunc-auto-md.inp -0.752385976533E+02 OK ( 9.37 sec) CH3-trunc-auto.inp -39.13005530524277 OK ( 8.79 sec) CH3-trunc-1.inp -39.36116309745114 OK ( 13.80 sec) CH3-trunc-auto-md.inp -0.387264301929E+02 OK ( 20.80 sec) CH3-coul-0.inp -39.39910229689035 OK ( 12.53 sec) h2o-respa.inp -76.02310918725249 OK ( 58.19 sec) h2o-respa_restart.inp -76.02267217093622 OK ( 38.79 sec) H2O-id-auto.inp -88.00800458675087 OK ( 5.07 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-hfx-periodic (97 of 263) done in 195.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-1-4 (113 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 6.00 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 3.78 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 5.96 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 5.82 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 5.50 sec) no-gapw-1.inp 0.239535E+04 OK ( 11.89 sec) no-gapw-2.inp 0.134947E+05 OK ( 5.45 sec) no-gapw-3.inp 0.135134E+05 OK ( 7.16 sec) no-gapw-4.inp 0.329471E+03 OK ( 11.58 sec) no-gapw-5.inp 0.163574E+05 OK ( 4.45 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 6.38 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 6.67 sec) no-gapw-1-distributed.inp 0.239542E+04 OK ( 12.60 sec) no-gapw-1-replicated.inp 0.239542E+04 OK ( 12.05 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 5.40 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 4.36 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 3.55 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 2.76 sec) no-gapw-gpw-1.inp 0.162122E+04 OK ( 3.20 sec) h2-gapw-1.inp 0.236339E+02 OK ( 1.15 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 10.32 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 9.83 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-nmr-6 (100 of 263) done in 160.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/SE/regtest-3-4 (114 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488258496 OK ( 6.31 sec) ZrF2-PM6.inp -986.05934590960612 OK ( 2.30 sec) Hg_cat.inp -17.60873200000000 OK ( 0.32 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.11 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.10 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.08 sec) Fe2.inp -841.18110698087833 OK ( 0.82 sec) FeC.inp -545.05816363206441 OK ( 0.68 sec) FeH_1cat.inp -427.83088810217504 OK ( 0.62 sec) FeH_7cat.inp -144.32569270051394 OK ( 0.40 sec) FeH_8cat.inp -46.77363824958216 OK ( 0.51 sec) FeH_9cat.inp 11798.83943644446481 OK ( 0.11 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968342579 OK ( 5.49 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488258496 OK ( 6.08 sec) CH3Cl2.inp -675.24590158166950 OK ( 2.75 sec) c2h5cl.inp -567.95662868872762 OK ( 26.73 sec) sio2.inp -655.26147156431898 OK ( 9.15 sec) stp1.inp -1789.84713338782421 OK ( 0.45 sec) stp2.inp -1866.80999960500321 OK ( 0.57 sec) stp3.inp -1830.57737362865873 OK ( 0.63 sec) stp4.inp -1855.59205973407825 OK ( 0.55 sec) stp6.inp -1789.84713338782421 OK ( 0.45 sec) scan_zn_1w_cp2k.inp -282.31129947389292 OK ( 5.24 sec) zn_1w_debug.inp -329.29454943643032 OK ( 25.66 sec) H2O-32.inp -10178.11028409540631 OK ( 9.60 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983714 OK ( 0.62 sec) 2h2o_disp1.inp -649.05174548613343 OK ( 0.28 sec) 2h2o_disp2.inp -649.05174548613343 OK ( 0.27 sec) 2h2o_disp3.inp -649.14047694570991 OK ( 0.71 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/SE/regtest-2-2 (103 of 263) done in 127.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-mp2-3 (115 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QMMM/QS/regtest-cdft HeH-water-noconstraint.inp -2.95332848942856 OK ( 6.48 sec) HeH-water-cdft-state-1.inp - OK ( 31.78 sec) HeH-water-cdft-state-2.inp - OK ( 19.81 sec) HeH-water-mixed-cdft-1.inp 0.318940758389 OK ( 8.88 sec) HeH-water-mixed-cdft-2.inp 0.318940758389 OK ( 12.67 sec) HeH-water-mixed-cdft-3.inp -2.564762048130323 OK ( 22.68 sec) HeH-water-mixed-cdft-4.inp -2.564762048199249 OK ( 33.32 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QMMM/QS/regtest-cdft (102 of 263) done in 141.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-sccs-2 (116 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049703270 OK ( 27.27 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-sccs-2 (116 of 263) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-dm-ls-scf-3 (117 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-ot-1 H2O.inp -17.13993294347305 OK ( 5.17 sec) H2O-print.inp -17.13993294347305 OK ( 10.54 sec) H2O-OT-1.inp -17.13993288711853 OK ( 5.21 sec) H2O-OT-2.inp -17.13993271169240 OK ( 4.53 sec) H2O-OT-3.inp -17.14010565296118 OK ( 14.93 sec) H2O-OT-4.inp -17.13983663796180 OK ( 2.60 sec) H2O-OT-5.inp -17.14028120016575 OK ( 1.41 sec) H2O-OT-6.inp -17.14023441038940 OK ( 8.26 sec) H2-1.inp -0.81434928939885 OK ( 11.45 sec) H2-2.inp -0.80551808334119 OK ( 9.41 sec) H2-3.inp -0.81893458480537 OK ( 10.00 sec) Ar-14.inp -20.95260103651542 OK ( 0.80 sec) Ar-15.inp -20.94915328744440 OK ( 1.31 sec) Ar-16.inp -20.95260103651542 OK ( 0.83 sec) Ar-17.inp -20.94915310647808 OK ( 1.00 sec) Ar-18.inp -20.95260103651542 OK ( 0.78 sec) Ar-19.inp -20.94915329488925 OK ( 1.06 sec) Ar-20.inp -20.95260103651542 OK ( 0.79 sec) Ar-21.inp -20.94915329581158 OK ( 0.96 sec) H2O-7.inp -16.61131960956054 OK ( 1.09 sec) H2O-8.inp -16.81098263922690 OK ( 4.49 sec) H2O-9.inp -16.81101028393628 OK ( 2.67 sec) H2O-10.inp -16.81101154661028 OK ( 3.10 sec) H2O-OT-ASPC-1.inp -17.13993294752104 OK ( 8.64 sec) H2O-OT-ASPC-2.inp -17.13994191008364 OK ( 7.85 sec) H2O-OT-ASPC-3.inp -17.13994199189048 OK ( 11.12 sec) H2O-OT-ASPC-4.inp -17.13994198373828 OK ( 10.74 sec) H2O-OT-ASPC-5.inp -17.13993068768174 OK ( 4.97 sec) H2O-OT-ASPC-6.inp -17.13941008477992 OK ( 5.32 sec) H2O-bs_input.inp -17.13993294347305 OK ( 4.82 sec) H2O-broyden-1.inp -17.16150836032286 OK ( 8.39 sec) H2O-broyden-2.inp -17.16049547937289 OK ( 8.09 sec) H2O-inverse_up.inp -17.14017488222628 OK ( 7.50 sec) H2O-magnetic.inp 0.00000000 OK ( 3.04 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-ot-1 (101 of 263) done in 204.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-hole-funct (118 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200276406 OK ( 15.80 sec) CH3_GPW.inp -7.299545357478260 OK ( 28.37 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-mp2-3 (115 of 263) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/MC/regtest (119 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725199448 OK ( 18.04 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726266030 OK ( 18.32 sec) Ar_mixed_cuboidal.inp -21.07447022552282 OK ( 36.03 sec) Ar_mixed_cylindrical.inp -21.07447169544830 OK ( 35.12 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467271 OK ( 4.83 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467270 OK ( 4.43 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550722 OK ( 10.68 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-ps-implicit-1-1 (105 of 263) done in 133.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/SE/regtest-3-2 (120 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005853 OK ( 16.74 sec) H2_dist_0.9_pao.inp -1.153696829899701 OK ( 18.24 sec) H2_dist_1.2_pao.inp -1.105593015895805 OK ( 15.22 sec) H2_dist_0.9_GP.inp -1.153605590906211 OK ( 1.57 sec) H2_dist_0.9_NN.inp -1.153602373737755 OK ( 4.57 sec) H2_dist_0.9_LAZY.inp -1.153510619360268 OK ( 1.54 sec) H2_GP_pot_checkforces.inp - OK ( 11.84 sec) H2_GP_overlap_checkforces.inp - OK ( 10.77 sec) H2_GP_r12_checkforces.inp - OK ( 12.19 sec) H2_LAZY_checkforces.inp - OK ( 12.59 sec) H2_NN_r12_checkforces.inp - OK ( 14.03 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-pao-4 (106 of 263) done in 127.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-bs (121 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414044 OK ( 3.58 sec) H2O-gapw-all.inp -75.88129901177525 OK ( 4.12 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 1.36 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 1.43 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 1.44 sec) H2O-gapwxc-gth.inp -17.16421780562357 OK ( 9.65 sec) H2S-gapw.inp -11.26886317831775 OK ( 2.67 sec) HF_gapw_all_LB.inp -98.78814781392289 OK ( 3.62 sec) OF_gapw_all_lsd_LB.inp -174.10093734110242 OK ( 5.56 sec) H-gapw-all.inp -0.49303180665610 OK ( 1.19 sec) He2-all.inp -5.00398521082519 OK ( 2.25 sec) He2-all-md.inp -5.02915069982151 OK ( 16.75 sec) H2O-gapw-gth-pvh.inp -17.16034506414044 OK ( 3.50 sec) H2O-gapw-all_noortho.inp -75.88145710711737 OK ( 7.45 sec) H2O-gapw-all_localize_noortho.inp 7.0317611594 OK ( 2.21 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 2.34 sec) Be_GAPW.inp -14.78558413889260 OK ( 1.51 sec) Na_atom.inp -154.80563563672348 OK ( 19.59 sec) h2o_dist.inp -17.10541211309455 OK ( 4.78 sec) H2S-gapw-gop.inp -11.25667348799490 OK ( 7.46 sec) H2S-gapw-ot.inp -11.03318649928661 OK ( 2.81 sec) H2S-gapw-gop-ot.inp -11.25777225805327 OK ( 7.63 sec) xrd.inp - OK ( 3.28 sec) HF_gapw_TPSS.inp -100.48458714819516 OK ( 122.92 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-gapw (99 of 263) done in 256.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-dft-filtermat (122 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 28.53 sec) JAC_us.inp -0.123302841454E+03 OK ( 29.17 sec) JAC_gen.inp -0.125331681881E+03 OK ( 30.41 sec) arginine.inp 0.109450724370E+00 OK ( 0.57 sec) arginine0.inp 0.115267385339E+00 OK ( 0.51 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.50 sec) water_reord.inp 0.183700943310E-02 OK ( 2.08 sec) phenobenz.inp 0.218738848255E+00 OK ( 0.77 sec) liquid.inp -0.857747949868E+02 OK ( 2.92 sec) wat125.inp -0.201482786158E+01 OK ( 1.01 sec) wat125_Tanneal.inp 125.767 OK ( 0.85 sec) wat125_Tanneal_restart.inp 443.013 OK ( 0.93 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 1.42 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.19 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.19 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 1.00 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 2.06 sec) acn-2.inp - OK ( 1.24 sec) H2OFe-5_75-2.inp - OK ( 0.93 sec) I3.inp 0.130398739829E+02 OK ( 0.39 sec) water_tip4p.inp -0.111390529409E-01 OK ( 2.14 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-5 (109 of 263) done in 121.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-nmr-4 (123 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-polar h2o_LRraman.inp 0.00613 OK ( 1.47 sec) h2o_LRraman_loc.inp 0.00915 OK ( 26.59 sec) h2o_LRraman_noort.inp 0.02330 OK ( 14.38 sec) H2O_md_polar.inp 0.63532 OK ( 76.33 sec) xTB_LRraman.inp 0.00624 OK ( 0.42 sec) xTB_LRraman_loc.inp 0.00868 OK ( 0.43 sec) h2o_LRraman_LRI.inp 0.00426 OK ( 3.83 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-polar (108 of 263) done in 128.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-gpw-7 (124 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649562466 OK ( 16.63 sec) almo-no-deloc.inp -137.557304847840385 OK ( 15.47 sec) s-almo-no-deloc.inp -376.100811039360678 OK ( 31.17 sec) s-almo-no-deloc-odd-ne.inp -115.255611360343579 OK ( 33.65 sec) FH-chain.inp -98.108319996508996 OK ( 11.58 sec) ion-pair.inp -115.006279639491794 OK ( 125.89 sec) LiF.inp -127.539319485670731 OK ( 69.82 sec) zero-electron-frag.inp -98.728605260076506 OK ( 21.13 sec) matrix-iterate.inp -127.379124535159320 OK ( 88.81 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-almo-2 (91 of 263) done in 421.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-pol (125 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-ot-2 N3-1.inp -29.59821176167793 OK ( 1.13 sec) N3-2.inp -29.65932125326086 OK ( 5.88 sec) N3-3.inp -29.49104040641830 OK ( 6.56 sec) N3-4.inp -29.21393266858417 OK ( 6.19 sec) N3-5.inp -29.50636857432175 OK ( 10.48 sec) N3-6.inp -29.47155900749041 OK ( 6.60 sec) N3-7.inp -29.34245996480358 OK ( 7.06 sec) N3-8.inp -27.49588880552259 OK ( 4.42 sec) N3-9.inp -29.51855385281638 OK ( 4.35 sec) N3-10.inp -29.76885496566686 OK ( 3.12 sec) H2O-sic-ad-1.inp -16.09479367271415 OK ( 1.66 sec) H2O-sic-ad-2.inp -16.19211475613391 OK ( 2.19 sec) H-1.inp -0.48747822927140 OK ( 1.03 sec) H-2.inp -0.48747588716604 OK ( 0.99 sec) H2O-1.inp -15.42239209735920 OK ( 0.78 sec) H2O.inp -17.16150637179373 OK ( 4.12 sec) H2O-dist-1.inp -34.28553811389430 OK ( 2.40 sec) H2O-dist-2.inp -34.28553811389430 OK ( 2.44 sec) H2O-dist-3.inp -34.28553811389430 OK ( 2.38 sec) H2O-dist-4.inp -34.28553811389430 OK ( 2.35 sec) H2O-dist-8.inp -33.47012389901160 OK ( 0.68 sec) H2_trip.inp -0.71619563505474 OK ( 1.70 sec) C-sic-1.inp -5.25260234791277 OK ( 4.21 sec) C-sic-2.inp -5.28420620593518 OK ( 2.73 sec) C_ot.inp -5.33746454516257 OK ( 1.56 sec) C_fermi.inp -5.34109284627950 OK ( 1.34 sec) Al_fermi.inp -8.17296838739047 OK ( 11.67 sec) H2O-plan-2.inp - OK ( 4.59 sec) H2O-plan-3.inp - OK ( 5.27 sec) H2O-broy.inp -15.92280592863546 OK ( 1.66 sec) H2O-dist-17.inp -33.47012389901160 OK ( 0.67 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-ot-2 (111 of 263) done in 132.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-6 (126 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 7.42 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 6.80 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 7.94 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 7.23 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 7.50 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 7.76 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 8.47 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 7.43 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 7.92 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 6.99 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 7.33 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 7.75 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 7.57 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 7.37 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 28.05 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-nmr-1 (110 of 263) done in 144.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-ps-implicit-1-2 (127 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-kind ch2o_1.inp -22.56644338703102 OK ( 2.48 sec) ch2o_2.inp -22.56644338703102 OK ( 2.70 sec) ch2o_3.inp -59.93603129436747 OK ( 2.70 sec) ch2o_4.inp -59.93603129436747 OK ( 2.48 sec) ch2o_5.inp -22.56644338703102 OK ( 2.55 sec) ch2o_6.inp -59.93603129436747 OK ( 2.57 sec) ch2o_7.inp -22.56644338703102 OK ( 2.50 sec) ch2o_8.inp -22.56644338703102 OK ( 2.53 sec) ch2o_9.inp -22.56644338703102 OK ( 2.45 sec) H2_upf.inp -1.13501864369008 OK ( 22.55 sec) H2O_upf.inp -17.11483905600999 OK ( 44.72 sec) CH2O_upf.inp -22.74203929483997 OK ( 64.25 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-kind (107 of 263) done in 163.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/SE/regtest-2-1 (128 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668859435 OK ( 14.13 sec) Al2O3.inp -202.455703790501730 OK ( 8.68 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 9.30 sec) Co_complex.inp -134.129933981832437 OK ( 3.53 sec) N3_rp_md.inp -270.165560049582723 OK ( 27.17 sec) N3_dp_md.inp -270.165693708854405 OK ( 26.81 sec) N3_rp_dp_md.inp -270.165612978418324 OK ( 27.61 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/SE/regtest-3-4 (114 of 263) done in 123.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-dft-vdw-corr-2 (129 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 2.70 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818486 OK ( 14.59 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106016 OK ( 5.74 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 3.03 sec) multipole_dipole.dbg_f_real.inp -0.386351982869722 OK ( 2.00 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345726 OK ( 5.89 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 4.94 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 15.15 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621473 OK ( 9.47 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 1.14 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.63 sec) multipole_ch_dip.dbg_st.inp 0.0000000140 OK ( 4.37 sec) multipole_ch_dip_qu.dbg_st.inp 0.0000000363 OK ( 3.38 sec) multipole_ch_qu.dbg_st.inp 0.0000000514 OK ( 3.11 sec) multipole_charge.dbg_st.inp 0.0000000017 OK ( 0.58 sec) multipole_dip_qu.dbg_st.inp 0.0000000326 OK ( 3.45 sec) multipole_dipole.dbg_st.inp 0.0000000107 OK ( 4.24 sec) multipole_quadrupole.dbg_st.inp 0.0000000579 OK ( 6.29 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 2.14 sec) water_charge_array.inp -0.396436748361E-03 OK ( 2.14 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 1.51 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 1.82 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 2.85 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 2.88 sec) argon_atprop.inp -0.211229963864E+00 OK ( 4.34 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 3.51 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 10.53 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 1.84 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-1-4 (113 of 263) done in 141.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-sparsity (130 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931274 OK ( 12.38 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832584 OK ( 13.08 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710762994 OK ( 3.01 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850057247 OK ( 2.82 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290241285 OK ( 1.03 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605730994 OK ( 5.05 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854822982 OK ( 2.00 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835123 OK ( 11.80 sec) CH_GV09_1.0.inp -4.43307760727167 OK ( 19.91 sec) H2O_GV09_1.0.inp -13.36025091212545 OK ( 23.75 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-hole-funct (118 of 263) done in 102.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-admm-2 (131 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-almo-1 almo-x.inp -137.653122943845347 OK ( 13.08 sec) almo-guess.inp -137.653042892985866 OK ( 33.72 sec) almo-scf.inp -137.652214083394540 OK ( 36.29 sec) almo-d.inp -85.963944793037797 OK ( 39.81 sec) almo-fullx.inp -137.653899517154883 OK ( 16.65 sec) almo-fullx-then-scf.inp -137.653043387275488 OK ( 26.67 sec) almo-then-wannier.inp -137.653091045560501 OK ( 17.91 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-almo-1 (112 of 263) done in 190.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-double-hybrid-2 (132 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587663 OK ( 3.00 sec) Ar-ref-2.inp -42.09263109461519 OK ( 3.73 sec) Ar-ref-3.inp -42.11488990470021 OK ( 15.59 sec) Ar-ref-4.inp -42.28547136845754 OK ( 19.37 sec) Ar-ref-5.inp -42.11488990470017 OK ( 6.93 sec) Ar-ref-6.inp -42.28547136845754 OK ( 8.32 sec) Ar-ref-7.inp -42.28547136845754 OK ( 7.99 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-sparsity (130 of 263) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/SE/regtest (133 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.05 sec) O2.inp -23.350344185743417 OK ( 5.59 sec) H2O-3.inp -23.374149178307533 OK ( 18.09 sec) N3-rp_colvar.inp -270.215634431176227 OK ( 24.50 sec) Periclase.inp -44.998481897026068 OK ( 7.15 sec) Periclase_2.inp -42.823082226916540 OK ( 15.37 sec) H2O-MNDO-KDSOd.inp -351.37908064005416 OK ( 6.48 sec) LM-KSDO.inp -5270.28169316256208 OK ( 11.96 sec) LM-KSDO-D.inp -5270.37710158088612 OK ( 18.82 sec) SiO2.inp -2190.75485634092320 OK ( 21.05 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/SE/regtest-3-2 (120 of 263) done in 136.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-gapw-1 CO.inp -110.24233125201636 OK ( 1.60 sec) CO_xastphh.inp -100.25171072116855 OK ( 3.33 sec) CO_xastphh_r.inp -90.51322995242396 OK ( 6.45 sec) CO_xastpfh.inp -79.09997117400265 OK ( 8.93 sec) CH3SH_xastpfh_overlap.inp -430.51912534155190 OK ( 80.78 sec) CH3SH_xastpfh_list.inp -430.51907934798277 OK ( 22.97 sec) c8_pmix_gapw_all.inp -302.63376739633412 OK ( 24.71 sec) c8_pmix_gapw_all_xashh.inp -297.77088288755544 OK ( 18.74 sec) c8_broy_gapw_all.inp -303.76231051465732 OK ( 5.55 sec) c8_broy_gapw_all_xashh.inp -296.95066303778322 OK ( 48.71 sec) CO_xastpfh_gsot.inp -79.09997113686585 OK ( 11.06 sec) CO_xastpflex.inp -104.77564814878912 OK ( 38.49 sec) CO_xastpflex_c0.3l0.7.inp -96.35047808646829 OK ( 5.38 sec) CO_xastpflex_c0.3.inp -96.24333752598653 OK ( 5.49 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-gapw-1 (104 of 263) done in 292.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-dm-ls-scf-1 (134 of 263) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-admm-dm (135 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 1.11 sec) H2O-32-dftb-ls-8.inp -65.156509052448342 OK ( 1.04 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112380 OK ( 0.69 sec) H2_curvy-1.inp -27.808687287775598 OK ( 9.60 sec) H2_curvy-2.inp -27.808687287775605 OK ( 26.27 sec) H2_curvy-3.inp -27.808687287775598 OK ( 9.10 sec) H2O-chebyshev-01.inp -32.574187281046818 OK ( 3.16 sec) H2O-ewindow-01.inp -17.178459065025756 OK ( 16.67 sec) H2O-dft-ecube.inp -51.496123149381290 OK ( 12.29 sec) H2O-dipole.inp 0.48621123 OK ( 9.06 sec) H2O-restart-write.inp -51.496123149381290 OK ( 8.98 sec) H2O-restart-read.inp -51.496123418414058 OK ( 3.92 sec) H2O-restart-read-curvy.inp -51.496124073690723 OK ( 5.79 sec) H2O-curvy-prop.inp -17.163926787927700 OK ( 9.92 sec) H2O-dftb-tc2-1.inp -65.156509348969877 OK ( 0.90 sec) H2O-dftb-tc2-2.inp -65.156509348964875 OK ( 0.98 sec) ch4_DIIS-TRS4.inp -7.995026750654210 OK ( 4.11 sec) cho_DIIS-TRS4.inp -22.137028020221319 OK ( 4.95 sec) C_TRS4.inp -5.308070835571423 OK ( 15.06 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-dm-ls-scf-3 (117 of 263) done in 156.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-md-extrap (136 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985508299 OK ( 13.57 sec) H2O_DSD-BLYP.inp -76.311305833142669 OK ( 13.76 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-double-hybrid-2 (132 of 263) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-double-hybrid-3 (137 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 2.28 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 2.14 sec) JAC_distr.inp -0.123353543684E+03 OK ( 30.36 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.69 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.24 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 4.55 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.93 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 5.60 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 1.62 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.37 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.26 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 1.47 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 1.41 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 1.36 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 2.17 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 2.04 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 2.09 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 2.15 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 2.07 sec) cubane_15.inp 0.1143720633 OK ( 1.30 sec) cubane_0.inp 0.1143720633 OK ( 1.19 sec) cf_genpot_debug.inp - OK ( 0.48 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 3.59 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 2.46 sec) argon_ext.inp 0.184419373617E-01 OK ( 1.08 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.14 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.17 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.17 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.94 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 1.07 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.90 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.95 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.97 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-6 (126 of 263) done in 101.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-ps-implicit-2-3 (138 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 2.04 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 6.76 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 6.34 sec) o2-gapw-uks-1.inp 0.754508E+03 OK ( 15.58 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 1.93 sec) c2h2_list-1.inp 0.287924E+03 OK ( 9.13 sec) no_list-1.inp 0.105739E+04 OK ( 12.52 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 11.19 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 16.00 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 7.14 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 4.34 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 6.20 sec) o2-gapw-uks-restart-1.inp 0.754508E+03 OK ( 16.78 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-nmr-4 (123 of 263) done in 125.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-gpw-2-2 (139 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273364 OK ( 0.13 sec) c2h4.inp -311.78373390456750 OK ( 0.12 sec) ch2o.inp -475.58698781898659 OK ( 0.24 sec) ch4.inp -180.05471494670988 OK ( 0.14 sec) ch4-restart.inp -180.05471494670988 OK ( 0.09 sec) h2o.inp -348.56201315272017 OK ( 0.56 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.78 sec) h2op.inp -325.35457974557698 OK ( 0.20 sec) hcn.inp -346.49686119222838 OK ( 0.13 sec) hf.inp -499.98506659307873 OK ( 0.54 sec) nh4.inp -256.98965446201584 OK ( 0.28 sec) st.inp -2068.33296097919583 OK ( 1.50 sec) ch4-ot.inp -180.05385433113008 OK ( 0.68 sec) h2o_lsd-ot.inp -348.56201309940303 OK ( 13.09 sec) O-ROKS.inp -316.09951999999998 OK ( 0.09 sec) O2-ROKS.inp -641.56947944509795 OK ( 0.78 sec) NO2-ROKS.inp -746.41195758854053 OK ( 0.75 sec) hf_z.inp -499.28113628477752 OK ( 0.62 sec) h2o_meta.inp -0.127588615393E+02 OK ( 6.18 sec) H2O-PDDG.inp -327.87747718063764 OK ( 0.13 sec) b2h6_pm6.inp -191.26932146375452 OK ( 0.54 sec) ch2o_pm6.inp -440.23051289700743 OK ( 0.52 sec) hcn_pm6.inp -314.52868313880822 OK ( 0.55 sec) md.inp -233.396761017515018 OK ( 6.31 sec) O2-ROKS-PM6.inp -580.14588779285589 OK ( 0.91 sec) hcl.inp -279.22122951626676 OK ( 10.29 sec) hcl_ot.inp -279.22471953342665 OK ( 28.45 sec) hcl_z.inp -279.21403016786411 OK ( 12.16 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/SE/regtest-2-1 (128 of 263) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-epr-1 (140 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 12.51 sec) MC_QS_restart.inp -51.34909000 OK ( 15.01 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 3.87 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 3.67 sec) GEMC_swap_box1.inp 0.55872200 OK ( 6.81 sec) canonical.inp 0.55333815 OK ( 0.30 sec) canonical_bias.inp 0.38566238 OK ( 1.04 sec) virial.inp -.723498E+03 OK ( 1.44 sec) hmc.inp -2.49775342 OK ( 30.59 sec) MC_QS_cluster.inp -123.50714373284491 OK ( 80.36 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/MC/regtest (119 of 263) done in 163.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797673 OK ( 18.13 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672590 OK ( 20.58 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209138 OK ( 21.26 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230161 OK ( 3.75 sec) Ar_neumann.inp -21.07453252008635 OK ( 37.47 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-ps-implicit-1-2 (127 of 263) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-4 (141 of 263) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-3 (142 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833902448 OK ( 32.54 sec) cu2cl6_m3_std.inp -169.43148332651654 OK ( 31.38 sec) cu2cl6_m1_clp6cud9.inp -183.98920658851932 OK ( 31.83 sec) cu2cl6_m3_clp6cud9.inp -183.76051965973210 OK ( 32.43 sec) o2.inp -31.67129696552760 OK ( 33.40 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-bs (121 of 263) done in 166.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-hybrid-3 (143 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523320097 OK ( 14.06 sec) CH3_B2PLYP_allelec.inp -39.834792818663999 OK ( 39.04 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-double-hybrid-3 (137 of 263) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-excl-R (144 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246287964 OK ( 17.72 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080371465 OK ( 20.76 sec) CH3-BP-CAUCHY.inp -7.36936246287964 OK ( 16.80 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080371465 OK ( 22.56 sec) CH4-BP-MO_DIAG.inp -8.07859057522744 OK ( 9.93 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522744 OK ( 10.08 sec) CH4-BP-NONE.inp -8.07630758920426 OK ( 10.29 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-admm-2 (131 of 263) done in 114.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QMMM/QS/regtest-3 (145 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.19 sec) H2OandI-dangchang.inp -0.264972264736E+01 OK ( 38.22 sec) deca_cg.inp -0.710872118265618 OK ( 0.84 sec) deca_sc.inp -0.252779471272457 OK ( 1.33 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.11 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.19 sec) nacl_cg.inp -160.303854183954797 OK ( 3.99 sec) nacl_sc.inp -160.303854183864075 OK ( 7.83 sec) quartz_cg.inp 0.110910625643E+02 OK ( 58.18 sec) quartz_sc.inp 0.110910625668E+02 OK ( 52.15 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-2020-07-22_12-30-11/tests/Fist/regtest-pol (125 of 263) done in 173.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-excl-G (146 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.60 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 1.59 sec) nh3-meta-ref.inp - OK ( 0.61 sec) nh3-meta-ref2.inp - OK ( 0.21 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 1.43 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 1.38 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 1.40 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 1.43 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 1.42 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 1.50 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 1.68 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.15 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.48 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.51 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.51 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.51 sec) H2O-restraint_3x3.inp 0.769155421056E-03 OK ( 0.15 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.50 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.51 sec) loop.inp -0.110975214201E+01 OK ( 0.82 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.39 sec) cyhex.inp 0.334467445119E-01 OK ( 0.55 sec) cycbut.inp 0.146699955633E+00 OK ( 0.43 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.17 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.19 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.19 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.16 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.18 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.24 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.30 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.21 sec) acn_respa.inp -0.161228239673E+00 OK ( 1.83 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.42 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.80 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.55 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.48 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.42 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 1.43 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 1.41 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.31 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.30 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 1.38 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 1.52 sec) nh3-meta-walks_1r.inp 0.955868401522E-02 OK ( 1.33 sec) nh3-meta-walks_2r.inp 0.146633526519E-01 OK ( 1.30 sec) H2O-meta-combine.inp 0.104312613924E-02 OK ( 0.29 sec) lewis.inp -25.423499443424969 OK ( 0.85 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-4 (141 of 263) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/ATOM/regtest-2 (147 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/SE/regtest H2O-MNDO.inp -351.41062851273364 OK ( 0.11 sec) c2h4.inp -311.78373390456750 OK ( 0.14 sec) ch2o.inp -475.58698781898693 OK ( 0.24 sec) ch4.inp -180.05471494670988 OK ( 0.15 sec) ch4-restart.inp -180.05471494670988 OK ( 0.09 sec) h2o.inp -348.56201315272011 OK ( 0.51 sec) h2o_lsd.inp -348.56201315083581 OK ( 0.79 sec) h2op.inp -325.35457974557698 OK ( 0.21 sec) hcn.inp -346.49686119222838 OK ( 0.15 sec) hf.inp -499.98506659307856 OK ( 0.57 sec) nh4.inp -256.98965446201584 OK ( 0.30 sec) st.inp -2068.33296097468383 OK ( 1.60 sec) ch4-ot.inp -180.05385433113008 OK ( 0.77 sec) h2o_lsd-ot.inp -348.56201309940286 OK ( 14.51 sec) O-ROKS.inp -316.09951999999998 OK ( 0.09 sec) O2-ROKS.inp -641.56947944509795 OK ( 0.85 sec) NO2-ROKS.inp -746.41195754911905 OK ( 0.76 sec) c2h4_rm1.inp -306.76506723638988 OK ( 0.17 sec) h2op_2.inp -329.25843416007535 OK ( 2.08 sec) h2po4.inp -2630.34613336896700 OK ( 8.33 sec) geom.inp -5484.98115383714230 OK ( 12.40 sec) b2h6_pm6.inp -191.26932146375458 OK ( 0.53 sec) ch2o_pm6.inp -440.23051289700692 OK ( 0.43 sec) hcn_pm6.inp -314.52868313880941 OK ( 0.47 sec) H2O-MNDOD.inp -351.41062850631891 OK ( 0.80 sec) hcl.inp -277.98253318495534 OK ( 0.16 sec) brcl.inp -421.70439235613480 OK ( 0.30 sec) sih_x.inp -96.26092844300449 OK ( 0.21 sec) sih_y.inp -96.26092844300443 OK ( 0.16 sec) tio.inp -349.24954119989445 OK ( 0.36 sec) tio_noheader.inp -349.24954119989445 OK ( 0.40 sec) H2O-MNDO-si.inp -351.41062850810084 OK ( 0.14 sec) H2O-MNDO-si-nc.inp -351.41062851273364 OK ( 0.13 sec) h2o_gks.inp -312.50238362395925 OK ( 0.12 sec) h2o_gks_p.inp -312.50255232278391 OK ( 3.35 sec) h2o_gks_e.inp -312.28506268669321 OK ( 3.20 sec) ice-ewald-mol.inp -2502.02061965270150 OK ( 1.62 sec) ice-ewald-nomol.inp -2502.02061965270241 OK ( 1.50 sec) ice-ewald-r_cut.inp -2502.01852258319195 OK ( 1.42 sec) dimer_atprop.inp -697.08211512091952 OK ( 2.72 sec) h2o_vib.inp 1922.908914 OK ( 5.61 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/SE/regtest (133 of 263) done in 94.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-lrigpw (148 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.27 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.54 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.32 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.92 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.35 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.48 sec) al2o3.inp -0.281494799779E+03 OK ( 1.22 sec) al2o3-res.inp -0.281518554272E+03 OK ( 4.32 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.73 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.82 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.89 sec) nh3_dist_npt.inp -0.612567549413E+00 OK ( 1.00 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.47 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.54 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.49 sec) cu_eam_3.inp -0.089118611086518 OK ( 3.64 sec) NaCl.inp -0.754271873807E+02 OK ( 1.07 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.85 sec) water_2_TS.inp -0.0007023080 OK ( 7.87 sec) water_2_TS_CG.inp -0.0034700359 OK ( 17.18 sec) argon.inp -0.0001787063 OK ( 2.34 sec) 2d_pot.inp -0.3565466437 OK ( 0.13 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.69 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.72 sec) ace_ala_nme-amber.inp -0.1257394724 OK ( 0.78 sec) agpt.inp -0.292077327941E+01 OK ( 1.32 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 ( 0.08 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.08 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-3 (142 of 263) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-lrigpw-2 (149 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 6.22 sec) dftd3_t5.inp -0.00012095226817 OK ( 4.36 sec) dftd3_t6.inp -84.2986351038 OK ( 9.11 sec) dftd3_t7.inp -84.2986244998 OK ( 9.56 sec) dftd3_t8.inp -0.00115782786021 OK ( 14.39 sec) dftd3_t9.inp -0.00115772641844 OK ( 5.02 sec) dftd3_t10.inp -0.00117296325816 OK ( 5.21 sec) dftd3_t11.inp -84.2986400085 OK ( 9.47 sec) dftd3_t12.inp -0.00117296325816 OK ( 4.93 sec) dftd3_t13.inp -0.00045037056834 OK ( 1.34 sec) dftd3_t14.inp -0.00022349123009 OK ( 1.23 sec) dftd3_t15.inp -0.00022349123009 OK ( 1.31 sec) argon-vdW-DF1.inp -85.04054534692187 OK ( 3.92 sec) argon-vdW-DF2.inp -85.20254545254936 OK ( 3.63 sec) argon-vdW-DF-cx.inp -84.54205188165834 OK ( 4.12 sec) argon-vdW-DF1-C09.inp -84.50117957603344 OK ( 3.84 sec) argon-vdW-DF-optB88.inp -84.83650261177448 OK ( 8.03 sec) argon-vdW-DF-optPBE.inp -84.83934531955917 OK ( 7.94 sec) argon-vdW-DF2-b86r.inp -84.62927314675950 OK ( 3.90 sec) argon-vdW-DF-cx0p.inp -42.30331559084071 OK ( 47.03 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-dft-vdw-corr-2 (129 of 263) done in 168.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-admm-3 (150 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245523568 OK ( 19.56 sec) CH3-BP-NONE_DM.inp -7.36784986947961 OK ( 17.45 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787149081 OK ( 20.16 sec) CH4-BP-NONE_DM.inp -8.07630758920444 OK ( 9.95 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364826 OK ( 12.16 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448825748 OK ( 8.47 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554872 OK ( 11.13 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-admm-dm (135 of 263) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-cdft-3 (151 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-md-extrap extrap-1.inp -34.29743922022000 OK ( 4.25 sec) extrap-2.inp -34.29743946996594 OK ( 5.22 sec) extrap-3.inp -34.29743946993092 OK ( 5.32 sec) extrap-4.inp -23.96815293124723 OK ( 5.23 sec) extrap-5.inp -34.29743946993092 OK ( 4.39 sec) extrap-6.inp -34.29743970376990 OK ( 4.19 sec) extrap-7.inp -24.76638357918977 OK ( 5.41 sec) extrap-8.inp -34.29743792263846 OK ( 3.82 sec) extrap-9.inp -34.29743942805403 OK ( 5.10 sec) extrap-10.inp -34.29743946993092 OK ( 4.37 sec) extrap-1-far.inp -34.03789069166108 OK ( 4.06 sec) extrap-2-far.inp -34.03789067208650 OK ( 3.76 sec) extrap-3-far.inp -34.03789067213819 OK ( 4.16 sec) extrap-4-far.inp -34.03789067214953 OK ( 4.08 sec) extrap-5-far.inp -34.03789067213819 OK ( 3.98 sec) extrap-6-far.inp -34.03789055570281 OK ( 4.52 sec) extrap-7-far.inp -34.03789064672566 OK ( 4.99 sec) extrap-8-far.inp -34.03789067213732 OK ( 3.97 sec) extrap-9-far.inp -34.03789088339513 OK ( 5.51 sec) extrap-10-far.inp -34.03789067213819 OK ( 4.00 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-md-extrap (136 of 263) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-gw-cubic (152 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641291325 OK ( 45.44 sec) Si_bulk8-2.inp -31.297821641291325 OK ( 44.64 sec) Si_bulk8-3.inp -31.297821641293016 OK ( 45.55 sec) Si_bulk8-4.inp -31.297821641291236 OK ( 45.42 sec) Si_bulk8-5.inp -31.297821642667639 OK ( 44.57 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-dft-filtermat (122 of 263) done in 230.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-double-hybrid-1 (153 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.26 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 ( 0.25 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.25 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 ( 0.27 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.24 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 ( 0.28 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.24 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 ( 0.30 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.26 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 ( 0.29 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.23 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-excl-R (144 of 263) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-mp2-4 (154 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134863 OK ( 66.69 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400042292 OK ( 30.52 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-ps-implicit-2-3 (138 of 263) done in 100.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-sym-3 (155 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223304 OK ( 14.17 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401851 OK ( 7.34 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312668 OK ( 7.21 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702222 OK ( 16.56 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245474158 OK ( 5.01 sec) Li-hybrid-MCY3.inp -7.46323602712952 OK ( 21.16 sec) Ne-hybrid-MCY3.inp -128.86159937472331 OK ( 7.55 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-hybrid-3 (143 of 263) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-gpw-6-4 (156 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216400349 OK ( 20.51 sec) si8_broy_kry.inp -31.06534449808114 OK ( 30.80 sec) si8_broy_kry_r.inp -31.06537126808303 OK ( 68.21 sec) H2O-meta-mindisp.inp -0.171442928645E+02 OK ( 18.29 sec) H2O-meta-mindisp2.inp -0.171500041401E+02 OK ( 17.77 sec) si8_broy_lsd.inp -31.14863007679920 OK ( 36.17 sec) md-01.inp -0.116386167897E+01 OK ( 23.17 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-gpw-7 (124 of 263) done in 220.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/LIBTEST (157 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.26 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 ( 0.26 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.23 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-excl-G (146 of 263) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-5-vib (158 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 21.45 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 30.75 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 26.82 sec) NO2-EPR-keys-1.inp -0.137159E-02 OK ( 20.06 sec) H2Om.inp -75.90112324269151 OK ( 18.42 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-epr-1 (140 of 263) done in 121.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-hfx-stress (159 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155346235772505 OK ( 19.34 sec) H2O_B2PLYP.inp -76.294872753305100 OK ( 13.07 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-double-hybrid-1 (153 of 263) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-admm-1 (160 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674842983 OK ( 16.87 sec) H2O-meta.inp -17.16168353866056 OK ( 15.65 sec) H2O-meta_res0.inp -17.16173774136890 OK ( 6.94 sec) H2O-meta_res1.inp -17.16200759021129 OK ( 4.20 sec) H2O-meta_res2.inp -17.16019189141384 OK ( 10.60 sec) H2O-meta_res3.inp -17.16211383662709 OK ( 9.79 sec) H2O-tpss.inp -34.47564039700900 OK ( 7.70 sec) H2O-tpss_new.inp -34.47564039700900 OK ( 7.02 sec) farming.inp - OK ( 8.94 sec) H2O-meta_coord.inp -0.171568202245E+02 OK ( 17.26 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 9.54 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 9.86 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-gpw-2-2 (139 of 263) done in 132.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-sym-4 (161 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.06 sec) c_27_CdSb.inp - OK ( 0.12 sec) c_27_Cementite.inp - OK ( 0.18 sec) c_27_CNCl.inp - OK ( 0.10 sec) c_27_Co2Si.inp - OK ( 0.16 sec) c_27_CrB.inp - OK ( 0.08 sec) c_27_Cu3Sb.inp - OK ( 0.08 sec) c_27_CuSbS2.inp - OK ( 0.15 sec) c_27_CuTe.inp - OK ( 0.09 sec) c_27_Fe2C.inp - OK ( 0.13 sec) c_27_FeB.inp - OK ( 0.11 sec) c_27_FeS2.inp - OK ( 0.09 sec) c_27_Ga3Pt5.inp - OK ( 0.13 sec) c_27_GeS.inp - OK ( 0.10 sec) c_27_gPu.inp - OK ( 0.07 sec) c_27_HgCl2.inp - OK ( 0.09 sec) c_27_I2.inp - OK ( 0.04 sec) c_27_KCNS.inp - OK ( 0.12 sec) c_27_MgB2C2.inp - OK ( 0.30 sec) c_27_MgB4.inp - OK ( 0.20 sec) c_27_MnP.inp - OK ( 0.11 sec) c_27_MoPt2.inp - OK ( 0.10 sec) c_27_PbCl2.inp - OK ( 0.10 sec) c_27_PtSn4.inp - OK ( 0.09 sec) c_27_ReSi2.inp - OK ( 0.08 sec) c_27_Sb2O3.inp - OK ( 0.16 sec) c_27_Sb2S3.inp - OK ( 0.12 sec) c_27_sGa.inp - OK ( 0.05 sec) c_27_SnS.inp - OK ( 0.08 sec) c_27_SSi2.inp - OK ( 0.10 sec) c_27_TiO2.inp - OK ( 0.19 sec) c_27_TiS2.inp - OK ( 0.08 sec) c_27_TlF.inp - OK ( 0.06 sec) c_28_aHg.inp - OK ( 0.07 sec) c_28_arsenic.inp - OK ( 0.07 sec) c_28_bPo.inp - OK ( 0.06 sec) c_28_CO.inp - OK ( 0.07 sec) c_28_corundum.inp - OK ( 0.13 sec) c_28_CoU.inp - OK ( 0.09 sec) c_28_CuPt.inp - OK ( 0.08 sec) c_28_Ga4Ni.inp - OK ( 0.15 sec) c_28_NH3.inp - OK ( 0.15 sec) c_28_NiSSb.inp - OK ( 0.13 sec) c_29_Al12W.inp - OK ( 0.15 sec) c_29_aN2.inp - OK ( 0.06 sec) c_29_BC8.inp - OK ( 0.09 sec) c_29_bixbyite.inp - OK ( 0.36 sec) c_29_SC16.inp - OK ( 0.13 sec) c_29_skutterudite.inp - OK ( 0.16 sec) c_2_aPu.inp - OK ( 0.16 sec) c_2_Cf.inp - OK ( 0.07 sec) c_2_P2I4.inp - OK ( 0.09 sec) c_31_aMn.inp - OK ( 0.30 sec) c_31_AsCu3S4.inp - OK ( 0.08 sec) c_31_C3Pu2.inp - OK ( 0.15 sec) c_31_cl16.inp - OK ( 0.10 sec) c_31_Cu5Zn8.inp - OK ( 0.19 sec) c_31_Fe4C.inp - OK ( 0.08 sec) c_31_MgAgAs.inp - OK ( 0.11 sec) c_31_MgSnCu4.inp - OK ( 0.12 sec) c_31_SiF4.inp - OK ( 0.08 sec) c_31_sulvanite.inp - OK ( 0.08 sec) c_31_zincblende.inp - OK ( 0.10 sec) c_32_Ag2O.inp - OK ( 0.08 sec) c_32_aPo.inp - OK ( 0.06 sec) c_32_aReO3.inp - OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-sym-3 (155 of 263) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-sym-2 (162 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055038374 OK ( 5.65 sec) H2-big-2.inp -27.808422055525497 OK ( 5.74 sec) H2-big-3.inp -27.808586398677377 OK ( 5.79 sec) H2-big-4.inp -27.808505168772399 OK ( 6.49 sec) H2-big-5.inp -18.233645147452187 OK ( 2.34 sec) H2-big-6.inp -18.233645147452187 OK ( 2.21 sec) H2-big-7.inp -27.808422055038374 OK ( 10.96 sec) H2-big-8.inp -27.808422055038374 OK ( 8.95 sec) H2-big-9.inp -27.808395635728715 OK ( 5.65 sec) H2-big-10.inp -27.861569015239688 OK ( 29.37 sec) H2-big-11.inp -27.861590856522376 OK ( 55.70 sec) H2-big-12.inp -27.808422055038374 OK ( 5.60 sec) H2O-32-se-ls-2.inp -91.844809918117363 OK ( 3.43 sec) H2-big-nimages.inp -27.808422055038381 OK ( 5.99 sec) H2O-32-dftb-ls-2.inp -32.574187281046818 OK ( 0.77 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537354 OK ( 3.00 sec) H2O-32-dftb-ls-3.inp -65.156508566365318 OK ( 0.83 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-dm-ls-scf-1 (134 of 263) done in 170.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-gapw-3 (163 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557464077 OK ( 21.93 sec) H2O_ADMM_MP2.inp -17.098151921313836 OK ( 32.42 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-mp2-4 (154 of 263) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-sym-5 (164 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-cdft-3 HeH-noconstraint.inp -3.01067446615063 OK ( 5.07 sec) HeH-cdft-state-1.inp 0.048406444545 OK ( 6.63 sec) HeH-cdft-state-2.inp 1.819391902441 OK ( 7.50 sec) HeH-mixed-cdft-1.inp 509.054275708571 OK ( 1.30 sec) HeH-mixed-cdft-2.inp 509.054275708571 OK ( 1.19 sec) HeH-mixed-cdft-3.inp 544.950180203306 OK ( 1.18 sec) HeH-mixed-cdft-11.inp 616.641603574096 OK ( 1.19 sec) HeH-mixed-cdft-4.inp -2.432588089626534 OK ( 1.87 sec) HeH-mixed-cdft-5.inp -2.432588089626534 OK ( 1.92 sec) HeH-mixed-cdft-6.inp -2.438344396866169 OK ( 6.50 sec) HeH-mixed-cdft-7.inp -2.438344396866169 OK ( 6.59 sec) HeH-mixed-cdft-12.inp -2.84548287253441 OK ( 1.32 sec) HeH-mixed-cdft-8.inp 509.054275708571 OK ( 1.95 sec) HeH-mixed-cdft-9.inp -2.432588089626532 OK ( 2.62 sec) HeH-mixed-cdft-10.inp -2.438344396866135 OK ( 10.15 sec) HeH-mixed-cdft-13.inp -2.84548287253441 OK ( 1.76 sec) HeH-mixed-cdft-14.inp -2.432588089626535 OK ( 2.83 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-cdft-3 (151 of 263) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-ri-laplace-mp2 (165 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198517 OK ( 11.94 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522744 OK ( 10.15 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105875 OK ( 12.19 sec) CH4-BP-CAUCHY.inp -8.07859057522744 OK ( 10.67 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105875 OK ( 12.36 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554872 OK ( 12.08 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003744450 OK ( 11.40 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-admm-3 (150 of 263) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-pexsi (166 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166137119 OK ( 4.23 sec) C4H10-qmmm-gauss-1.inp -27.99615935897755 OK ( 2.71 sec) C4H10-qmmm-gauss-2.inp -14.5644203760 OK ( 2.85 sec) C4H10-qmmm-gauss-3.inp -16.28646466174765 OK ( 4.79 sec) C4H10-qmmm-gauss-4.inp -14.20640099562837 OK ( 4.96 sec) C4H10-qmmm-gauss-5.inp -14.20640099562760 OK ( 4.84 sec) C4H10-qmmm-gauss-6.inp -14.20640099562816 OK ( 5.15 sec) C4H10-qmmm-gauss-7.inp -14.93841856837057 OK ( 5.15 sec) C4H10-qmmm-gauss-9.inp -14.5593809076 OK ( 2.73 sec) C4H10-qmmm-gauss-10.inp -58.7819435511 OK ( 3.23 sec) C4H10-qmmm-gauss-11.inp -69.4186451942 OK ( 7.48 sec) C11H24-qmmm-gauss-0.inp -27.4305594836 OK ( 7.50 sec) sio2-qmmm-gauss-1.inp -487.25602648637675 OK ( 5.98 sec) sio2-qmmm-gauss-2.inp -487.31898448588072 OK ( 5.96 sec) sio2-qmmm-gauss-3.inp -488.02714102072389 OK ( 2.95 sec) constr.inp -28.2314151411 OK ( 14.81 sec) C4H10-qmmm-gauss-12.inp -14.20640099562829 OK ( 5.05 sec) constr_hb_mm.inp -30.72831524249627 OK ( 10.28 sec) constr_hb_qm.inp -30.55019251858263 OK ( 10.36 sec) water_3_dist.inp -0.171314409828E+02 OK ( 2.91 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QMMM/QS/regtest-3 (145 of 263) done in 128.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-sym-1 (167 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 1.61 sec) He_1.inp -1.399307796698 OK ( 0.07 sec) He_2.inp -1.336212351224 OK ( 0.05 sec) He_3.inp -1.416270865184 OK ( 0.07 sec) He_4.inp -1.344280962964 OK ( 0.07 sec) He_5.inp -1.408879880907 OK ( 0.08 sec) F_1.inp -24.171954774816 OK ( 0.20 sec) F_2.inp -24.171954774816 OK ( 0.22 sec) F_3.inp -24.171954774816 OK ( 0.20 sec) F_4.inp -23.517790822115 OK ( 0.16 sec) F_5.inp -23.437623684262 OK ( 0.13 sec) U.inp -25598.253318868814 OK ( 23.72 sec) Ru.inp -15.9518066199 OK ( 11.52 sec) Ru_basis.inp -15.951806619855 OK ( 0.22 sec) Ru_conf.inp -15.9897774741 OK ( 17.99 sec) atom_1.inp -0.462506882641 OK ( 0.25 sec) atom_2.inp -0.356859139125 OK ( 0.25 sec) atom_3.inp -0.462506882641 OK ( 0.26 sec) atom_4.inp -0.146531730136 OK ( 0.29 sec) atom_5.inp -0.462506882641 OK ( 0.24 sec) atom_c1.inp -0.460470116001 OK ( 0.06 sec) atom_c2.inp -0.348633649362 OK ( 0.05 sec) atom_c3.inp -0.460470116001 OK ( 0.07 sec) atom_c4.inp -0.038182392054 OK ( 0.06 sec) atom_c5.inp -0.460470116001 OK ( 0.06 sec) slater_0.inp -2.847630187388 OK ( 0.03 sec) slater_1.inp -526.292493965898 OK ( 0.04 sec) slater_2.inp -24.243036046114 OK ( 1.20 sec) slater_3.inp -2.838751324071 OK ( 0.03 sec) slater_4.inp 8.063992740899 OK ( 0.08 sec) slater_5.inp 109583.1142107928 OK ( 0.09 sec) slater_6.inp 3762956.0624845456 OK ( 0.71 sec) slater_7.inp -2.8616551247 OK ( 2.87 sec) slater_8.inp -0.1875976021 OK ( 0.09 sec) slater_9.inp -525.7615443522 OK ( 0.72 sec) slater_10.inp -2.841058209720 OK ( 0.02 sec) Hg.inp -19601.624766751069 OK ( 15.69 sec) C.inp -37.799871796427 OK ( 1.38 sec) C_ADMM.inp -37.758721798836 OK ( 0.42 sec) C_tpss.inp -37.801438870459 OK ( 1.73 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/ATOM/regtest-2 (147 of 263) done in 107.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-rpa-cubic-scaling (168 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.20 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 ( 0.19 sec) wat_mode_sel_range.inp - OK ( 0.18 sec) wat_md_vib_init.inp 165.644 OK ( 0.13 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.84 sec) N3dye_geoopt.inp 0.5616272352 OK ( 32.77 sec) N3dye_vib_bfgs.inp 1503.829367 OK ( 7.21 sec) N3dye_vib_bfgs2.inp 1721.151827 OK ( 2.52 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 2.75 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 2.50 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.55 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 2.56 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.58 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-5-vib (158 of 263) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-cdft-4-3 (169 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.45 sec) c_32_B6Cu.inp - OK ( 0.10 sec) c_32_BaHg11.inp - OK ( 0.17 sec) c_32_bcc.inp - OK ( 0.09 sec) c_32_bcristobalite.inp - OK ( 0.19 sec) c_32_Ca33Ge.inp - OK ( 0.20 sec) c_32_Ca7Ge.inp - OK ( 0.31 sec) c_32_causterite.inp - OK ( 0.28 sec) c_32_cferrite.inp - OK ( 0.81 sec) c_32_Cr23C6.inp - OK ( 0.61 sec) c_32_Cr3Si.inp - OK ( 0.10 sec) c_32_CsCl.inp - OK ( 0.08 sec) c_32_Cu2Mg.inp - OK ( 0.19 sec) c_32_Cu3Au.inp - OK ( 0.11 sec) c_32_diamond.inp - OK ( 0.15 sec) c_32_F3W3C.inp - OK ( 0.45 sec) c_32_fcc.inp - OK ( 0.15 sec) c_32_ferrite.inp - OK ( 0.22 sec) c_32_fluorite.inp - OK ( 0.24 sec) c_32_Ga4Ni3.inp - OK ( 0.52 sec) c_32_hausterite.inp - OK ( 0.22 sec) c_32_Heusler.inp - OK ( 0.34 sec) c_32_hferrite16.inp - OK ( 0.16 sec) c_32_hferrite54.inp - OK ( 0.32 sec) c_32_La2O3.inp - OK ( 0.14 sec) c_32_NaCl.inp - OK ( 0.23 sec) c_32_NbO.inp - OK ( 0.10 sec) c_32_NiTi2.inp - OK ( 0.36 sec) c_32_Pt3O4.inp - OK ( 0.14 sec) c_32_Sb2Tl7.inp - OK ( 0.22 sec) c_32_Si34.inp - OK ( 0.35 sec) c_32_Si46.inp - OK ( 0.41 sec) c_32_spinel.inp - OK ( 0.32 sec) c_32_UB12.inp - OK ( 0.26 sec) c_3_Te.inp - OK ( 0.07 sec) c_4_PbZrO3.inp - OK ( 0.07 sec) c_5_AgAuTe4.inp - OK ( 0.09 sec) c_5_AlCl3.inp - OK ( 0.08 sec) c_5_AsCu3S4.inp - OK ( 0.11 sec) c_5_aSe.inp - OK ( 0.26 sec) c_5_AsGa.inp - OK ( 0.07 sec) c_5_AsK3S4.inp - OK ( 0.16 sec) c_5_Au5Mn2.inp - OK ( 0.08 sec) c_5_AuTe2.inp - OK ( 0.12 sec) c_5_B2Pd5.inp - OK ( 0.15 sec) c_5_bSe.inp - OK ( 0.15 sec) c_5_CdTe.inp - OK ( 0.06 sec) c_5_CeNiC2.inp - OK ( 0.09 sec) c_5_CuO.inp - OK ( 0.10 sec) c_5_FeCaSi2O6.inp - OK ( 0.15 sec) c_5_GeS2.inp - OK ( 0.12 sec) c_5_HgBr2.inp - OK ( 0.07 sec) c_5_KClO3.inp - OK ( 0.10 sec) c_5_NiTi.inp - OK ( 0.05 sec) c_5_O2.inp - OK ( 0.05 sec) c_5_P84.inp - OK ( 0.97 sec) c_5_PdSn2.inp - OK ( 0.10 sec) c_5_Pu.inp - OK ( 0.09 sec) c_5_ZrO2.inp - OK ( 0.09 sec) c_7_AgZn.inp - OK ( 0.08 sec) c_7_BiI3.inp - OK ( 0.05 sec) c_7_cubane.inp - OK ( 0.12 sec) c_7_FeTiO3.inp - OK ( 0.17 sec) c_7_PdAl.inp - OK ( 0.25 sec) c_8_AlF3.inp - OK ( 0.09 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-sym-4 (161 of 263) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-1-2 (170 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.08 sec) c_17_rutile.inp - OK ( 0.09 sec) c_17_sCrFe.inp - OK ( 0.35 sec) c_17_SeTl.inp - OK ( 0.11 sec) c_17_Si2U3.inp - OK ( 0.13 sec) c_17_SiU3.inp - OK ( 0.07 sec) c_17_TCC.inp - OK ( 0.10 sec) c_17_ThH2.inp - OK ( 0.07 sec) c_17_V4Zn5.inp - OK ( 0.17 sec) c_17_zircon.inp - OK ( 0.14 sec) c_1_AsKSe2.inp - OK ( 0.13 sec) c_1_FeS2.inp - OK ( 0.12 sec) c_21_bainite.inp - OK ( 0.12 sec) c_21_bquartz.inp - OK ( 0.11 sec) c_21_CrSi2.inp - OK ( 0.09 sec) c_21_Mg2Ni.inp - OK ( 0.11 sec) c_22_Al5C3N.inp - OK ( 0.14 sec) c_22_bgraphite.inp - OK ( 0.07 sec) c_22_BN.inp - OK ( 0.08 sec) c_22_moissanite4.inp - OK ( 0.12 sec) c_22_moissanite6.inp - OK ( 0.13 sec) c_22_wurzite.inp - OK ( 0.05 sec) c_23_calcite.inp - OK ( 0.10 sec) c_23_Fe2P.inp - OK ( 0.09 sec) c_23_KAgCN2.inp - OK ( 0.18 sec) c_24_aLa.inp - OK ( 0.06 sec) c_24_AlB4Mg.inp - OK ( 0.12 sec) c_24_AlCCr2.inp - OK ( 0.11 sec) c_24_AlN3Ti4.inp - OK ( 0.18 sec) c_24_AsTi.inp - OK ( 0.11 sec) c_24_BNk.inp - OK ( 0.12 sec) c_24_CaCu5.inp - OK ( 0.08 sec) c_24_CaIn2.inp - OK ( 0.05 sec) c_24_CMo.inp - OK ( 0.13 sec) c_24_CoSn.inp - OK ( 0.08 sec) c_24_Ctb.inp - OK ( 0.09 sec) c_24_Cu2Te.inp - OK ( 0.08 sec) c_24_CuS.inp - OK ( 0.12 sec) c_24_graphite.inp - OK ( 0.07 sec) c_24_hcpA3.inp - OK ( 0.06 sec) c_24_idealo.inp - OK ( 0.11 sec) c_24_InNi2.inp - OK ( 0.09 sec) c_24_lavesC14.inp - OK ( 0.12 sec) c_24_lavesC36.inp - OK ( 0.17 sec) c_24_Li3N.inp - OK ( 0.08 sec) c_24_LiBC.inp - OK ( 0.10 sec) c_24_londsalite.inp - OK ( 0.07 sec) c_24_MoS2.inp - OK ( 0.06 sec) c_24_Na3As.inp - OK ( 0.08 sec) c_24_Ni3Sn.inp - OK ( 0.09 sec) c_24_NiAs.inp - OK ( 0.08 sec) c_24_sHex.inp - OK ( 0.05 sec) c_24_tridymite.inp - OK ( 0.09 sec) c_24_W2B5.inp - OK ( 0.17 sec) c_25_AgAuSe.inp - OK ( 0.12 sec) c_25_AlPS4.inp - OK ( 0.10 sec) c_25_BaS3.inp - OK ( 0.09 sec) c_27_aIrV.inp - OK ( 0.09 sec) c_27_aNp.inp - OK ( 0.08 sec) c_27_aS.inp - OK ( 0.22 sec) c_27_aU.inp - OK ( 0.07 sec) c_27_bP.inp - OK ( 0.08 sec) c_27_C3Cr7.inp - OK ( 0.40 sec) c_27_CaCl2.inp - OK ( 0.06 sec) c_27_CaTiO3.inp - OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-sym-2 (162 of 263) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-1-3 (171 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.09 sec) c_8_Fe2P.inp - OK ( 0.10 sec) c_8_gSe.inp - OK ( 0.07 sec) c_8_Ni3S2.inp - OK ( 0.07 sec) c_9_LiNbO3.inp - OK ( 0.10 sec) c_9_moissanite.inp - OK ( 0.08 sec) c_9_NiS.inp - OK ( 0.09 sec) c_s24_CrCl3.inp - OK ( 0.20 sec) G_C1.inp - OK ( 0.04 sec) G_C2h.inp - OK ( 0.05 sec) G_C2.inp - OK ( 0.03 sec) G_C2v.inp - OK ( 0.08 sec) G_C3h.inp - OK ( 0.08 sec) G_C3.inp - OK ( 0.05 sec) G_C3v.inp - OK ( 0.03 sec) G_C4h.inp - OK ( 0.04 sec) G_C4.inp - OK ( 0.04 sec) G_C4v.inp - OK ( 0.05 sec) G_C5h.inp - OK ( 0.05 sec) G_C5.inp - OK ( 0.04 sec) G_C5v.inp - OK ( 0.04 sec) G_C6h.inp - OK ( 0.06 sec) G_C6.inp - OK ( 0.06 sec) G_C6v.inp - OK ( 0.03 sec) G_C7h.inp - OK ( 0.04 sec) G_C7.inp - OK ( 0.04 sec) G_C7v.inp - OK ( 0.04 sec) G_C8h.inp - OK ( 0.06 sec) G_C8.inp - OK ( 0.08 sec) G_C8v.inp - OK ( 0.06 sec) G_Ci.inp - OK ( 0.07 sec) G_Cinfv.inp - OK ( 0.04 sec) G_Cs.inp - OK ( 0.05 sec) G_D2d.inp - OK ( 0.02 sec) G_D2h.inp - OK ( 0.04 sec) G_D2.inp - OK ( 0.03 sec) G_D3d.inp - OK ( 0.03 sec) G_D3h.inp - OK ( 0.03 sec) G_D3.inp - OK ( 0.04 sec) G_D4d.inp - OK ( 0.04 sec) G_D4h.inp - OK ( 0.03 sec) G_D4.inp - OK ( 0.03 sec) G_D5d.inp - OK ( 0.02 sec) G_D5h.inp - OK ( 0.07 sec) G_D5.inp - OK ( 0.03 sec) G_D6d.inp - OK ( 0.04 sec) G_D6h.inp - OK ( 0.02 sec) G_D6.inp - OK ( 0.03 sec) G_D7d.inp - OK ( 0.03 sec) G_D7h.inp - OK ( 0.05 sec) G_D7.inp - OK ( 0.03 sec) G_D8d.inp - OK ( 0.07 sec) G_D8h.inp - OK ( 0.06 sec) G_D8.inp - OK ( 0.06 sec) G_Dinfh.inp - OK ( 0.03 sec) G_Ih.inp - OK ( 0.03 sec) G_I.inp - OK ( 0.16 sec) G_Kh.inp - OK ( 0.04 sec) G_Oh.inp - OK ( 0.04 sec) G_O.inp - OK ( 0.06 sec) G_S4.inp - OK ( 0.05 sec) G_S6.inp - OK ( 0.05 sec) G_S8.inp - OK ( 0.07 sec) G_Td.inp - OK ( 0.03 sec) G_Th.inp - OK ( 0.06 sec) G_T.inp - OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-sym-5 (164 of 263) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-rtp-2 (172 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/LIBTEST test_01.inp - OK ( 13.17 sec) test_02.inp - OK ( 3.48 sec) test_pw.inp - OK ( 0.43 sec) test_pw_02.inp - OK ( 0.10 sec) test_pw_03.inp - OK ( 0.06 sec) test_pw_04.inp - OK ( 1.75 sec) test_pw_05.inp - OK ( 0.06 sec) test_cp_fm_gemm_01.inp - OK ( 1.92 sec) test_cp_fm_gemm_02.inp - OK ( 1.58 sec) eig.inp - OK ( 0.05 sec) dbcsr_mm_blas.inp - OK ( 0.09 sec) dbcsr_multistack.inp - OK ( 0.32 sec) dbcsr_types.inp - OK ( 0.34 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.49 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.46 sec) dbcsr_blocks_03.inp 21561533688.640671 OK ( 0.43 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.44 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.42 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.26 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.28 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.28 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.27 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.24 sec) dbcsr_io_1.inp - OK ( 0.12 sec) dbcsr_order_N.inp 1910924.8949438382 OK ( 9.63 sec) test_eri_mme_accuracy.inp - OK ( 6.88 sec) test_eri_mme_accuracy_longrange.inp - OK ( 6.98 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 6.48 sec) test_eri_mme_performance.inp - OK ( 8.46 sec) test_minimax.inp - OK ( 1.18 sec) test_shg_integrals_01.inp - OK ( 8.76 sec) test_shg_integrals_02.inp - OK ( 2.08 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/LIBTEST (157 of 263) done in 97.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-gpw-6-3 (173 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664250 OK ( 6.55 sec) c8_broy.inp -43.77621008751527 OK ( 8.74 sec) c8_broy_gop.inp -44.22132785401053 OK ( 18.21 sec) c8_broy_gapw.inp -41.31719460954836 OK ( 11.59 sec) c8_broy_gapw_gop.inp -41.82739236901258 OK ( 25.43 sec) Ne_nlcc_md.inp -70.15254024270480 OK ( 12.56 sec) c8_broy_elpa.inp -43.77621008751527 OK ( 9.42 sec) Ne_GAPW_nlcc_md.inp -70.17028025545670 OK ( 12.06 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-gpw-6-4 (156 of 263) done in 111.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-15 (174 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38599504427045 OK ( 17.34 sec) 2H2O_dpa_2.inp -34.38594654178486 OK ( 17.85 sec) 2H2O_dpa_3.inp -34.38555820715039 OK ( 19.31 sec) 2H2O_dpa_4.inp -34.32111665643053 OK ( 17.24 sec) 2H2O_dpa_5.inp -34.38555803802929 OK ( 29.06 sec) 2H2O_dpa_6.inp -34.32111688100117 OK ( 27.85 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-lrigpw-2 (149 of 263) done in 133.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-hybrid-2 (175 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731285632 OK ( 19.43 sec) H2_tz2p_lri_diag.inp -1.05776908392600 OK ( 6.48 sec) H2_tz2p_lri_ot.inp -1.10263848158814 OK ( 5.96 sec) O2_opt_lribas.inp 0.0001055025 OK ( 10.73 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 11.30 sec) O2_debug_ints.inp - OK ( 23.31 sec) H2O_lri_stress.inp -17.14960221355648 OK ( 5.92 sec) H2O_lri_inv_autoselect.inp -17.14529622380606 OK ( 2.69 sec) H2O_lri_shg.inp -10.25090613732532 OK ( 5.89 sec) H2O_lri_molopt.inp -17.16068942498367 OK ( 19.31 sec) H2O_lri_ppl.inp 0.00096169 OK ( 18.53 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-lrigpw (148 of 263) done in 138.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-dm-ls-scf-2 (176 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.12 sec) c_10_Al3Ni2.inp - OK ( 0.09 sec) c_10_aSm.inp - OK ( 0.05 sec) c_10_BaPtSb.inp - OK ( 0.09 sec) c_10_bB.inp - OK ( 1.07 sec) c_10_Bi2Te3.inp - OK ( 0.06 sec) c_10_bO2.inp - OK ( 0.04 sec) c_10_CaC6.inp - OK ( 0.10 sec) c_10_caswellsiverite.inp - OK ( 0.10 sec) c_10_Fe7W6.inp - OK ( 0.12 sec) c_10_H3Ho.inp - OK ( 0.18 sec) c_10_hgraphite.inp - OK ( 0.06 sec) c_10_LiNbO3.inp - OK ( 0.15 sec) c_10_Mo2B5.inp - OK ( 0.14 sec) c_10_omega.inp - OK ( 0.08 sec) c_10_WC.inp - OK ( 0.08 sec) c_12_Al2CdS4.inp - OK ( 0.08 sec) c_12_BPO4.inp - OK ( 0.10 sec) c_13_MoNi4.inp - OK ( 0.09 sec) c_13_PdS.inp - OK ( 0.18 sec) c_13_Te4Ti5.inp - OK ( 0.09 sec) c_14_cristaobalite.inp - OK ( 0.08 sec) c_14_keatite.inp - OK ( 0.24 sec) c_14_ST12.inp - OK ( 0.13 sec) c_15_BaS3.inp - OK ( 0.07 sec) c_15_chalcopyrite.inp - OK ( 0.11 sec) c_15_PZT.inp - OK ( 0.06 sec) c_15_stannite.inp - OK ( 0.13 sec) c_17_Al2Cu.inp - OK ( 0.13 sec) c_17_Al3Ti.inp - OK ( 0.08 sec) c_17_Al3Zr.inp - OK ( 0.09 sec) c_17_Al4Ba.inp - OK ( 0.07 sec) c_17_anatase.inp - OK ( 0.08 sec) c_17_aPa.inp - OK ( 0.07 sec) c_17_AsCuSiZr.inp - OK ( 0.09 sec) c_17_AuCu.inp - OK ( 0.08 sec) c_17_B50.inp - OK ( 0.35 sec) c_17_bBeO.inp - OK ( 0.11 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 ( 0.08 sec) c_17_CuTi3.inp - OK ( 0.10 sec) c_17_Ga2Hf.inp - OK ( 0.12 sec) c_17_gCuTi.inp - OK ( 0.11 sec) c_17_HoCoGa5.inp - OK ( 0.09 sec) c_17_In2S3.inp - OK ( 0.27 sec) c_17_In.inp - OK ( 0.04 sec) c_17_Ir3Si.inp - OK ( 0.12 sec) c_17_Mn12Th.inp - OK ( 0.17 sec) c_17_Mn3O4.inp - OK ( 0.15 sec) c_17_MoB.inp - OK ( 0.10 sec) c_17_MoSi2.inp - OK ( 0.06 sec) c_17_N2.inp - OK ( 0.06 sec) c_17_NbNi8.inp - OK ( 0.10 sec) c_17_NbP.inp - OK ( 0.08 sec) c_17_PbO.inp - OK ( 0.05 sec) c_17_PPr4.inp - OK ( 0.42 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-sym-1 (167 of 263) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-cdft-4-2 (177 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920481803 OK ( 15.34 sec) RI_laplace_MP2_CH3.inp -7.261764758834422 OK ( 20.46 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732492918 OK ( 19.76 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-ri-laplace-mp2 (165 of 263) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/DFTB/regtest-nonscc (178 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679E+00 OK ( 24.59 sec) ch3.inp 2.83902802E+01 OK ( 26.69 sec) ch4-admm.inp -7.10695196E+00 OK ( 26.51 sec) h2o.inp 1.26297506E+01 OK ( 14.17 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-hfx-stress (159 of 263) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-2 (179 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-gapw-3 CO.inp -113.27555193628905 OK ( 10.04 sec) CO_xastpxhh.inp -103.60211898341194 OK ( 26.49 sec) CO_xastpval.inp -113.27555193676130 OK ( 1.79 sec) CO_xastpxhh_loclist.inp -89.94440214385818 OK ( 5.38 sec) CO_xes_core1homo0.inp -112.77416154443765 OK ( 13.63 sec) CO_xes_core0.5.inp -103.51266887220305 OK ( 25.25 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-gapw-3 (163 of 263) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/SE/regtest-4 (180 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 2.10 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 2.13 sec) water_3_dist.inp -0.146090953012E-03 OK ( 2.01 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.44 sec) water_hbonds_dist.inp 0.757996144598E-04 OK ( 2.01 sec) ethene.inp 0.300193181240E-02 OK ( 0.62 sec) butane.inp 0.465913117368E-01 OK ( 1.92 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.71 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.79 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 1.49 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.92 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.61 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.58 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.64 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.53 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.28 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.62 sec) h2po4.inp -0.793833783008E+01 OK ( 1.30 sec) multi_psf.inp -0.379512460146E+01 OK ( 3.10 sec) multi_frag.inp -0.417322869047E+01 OK ( 7.69 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 4.91 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.26 sec) water_intern.inp 0.326709021725E-02 OK ( 0.12 sec) argon_msst.inp 0.400621469680E+03 OK ( 0.23 sec) argon_msst_damped.inp 0.393987889378E+03 OK ( 0.26 sec) h2.inp 0.0031286159 OK ( 0.02 sec) h2_parse.inp 0.0031286159 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-1-2 (170 of 263) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-nmr-5 (181 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.69 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.97 sec) H+.inp 0.016349647995117 OK ( 0.86 sec) ef.inp 0.000237442973528 OK ( 0.05 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.40 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.22 sec) multipole_charge.inp -15.287642442896628 OK ( 0.11 sec) multipole_charge_check.inp -15.287641646632403 OK ( 0.11 sec) multipole_charge2.inp 6.596674009793626 OK ( 0.02 sec) multipole_charge3.inp 2.733060249900690 OK ( 0.03 sec) multipole_charge_dipole.inp -0.075070707584016 OK ( 0.03 sec) multipole_charge_quadrupole.inp -0.075069611498002 OK ( 0.04 sec) multipole_dipole.inp -0.010818588952921 OK ( 0.04 sec) multipole_dipole_quadrupole.inp -0.002019442612467 OK ( 0.03 sec) multipole_quadrupole.inp -0.001005395772078 OK ( 0.06 sec) multipole_zero.inp 0.113890035603410 OK ( 0.06 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 2.61 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 3.11 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855519 OK ( 2.50 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717433 OK ( 5.75 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400947 OK ( 3.01 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 2.33 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783028 OK ( 13.62 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514104731 OK ( 9.80 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.44 sec) multipole_charge.dbg_f_real.inp -0.445548301020569 OK ( 1.55 sec) multipole_charge.dbg_f_rec.inp -0.448621623307337 OK ( 0.47 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-1-3 (171 of 263) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QMMM/QS/regtest-shell-pol (182 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615063 OK ( 4.91 sec) HeH-cdft-newton-fd1.inp -2.432124885849476 OK ( 17.77 sec) HeH-cdft-md-newton-1-1.inp -2.438122049201164 OK ( 10.78 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661489144 OK ( 11.44 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661489144 OK ( 10.95 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966301597 OK ( 14.04 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-cdft-4-3 (169 of 263) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-stress (183 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246287964 OK ( 17.04 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246287964 OK ( 17.03 sec) CH3-BP-NONE.inp -7.36784986947961 OK ( 16.66 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794172733 OK ( 20.01 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636702626 OK ( 15.58 sec) CH3-BP-NO_CORR_GAPW.inp -38.83705343348691 OK ( 24.49 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 12.14 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-admm-1 (160 of 263) done in 128.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-hirshfeld (184 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-pexsi test_pexsi_md.inp -17.161733577341199 OK ( 14.52 sec) test_pexsi.inp -103.006481136744199 OK ( 10.39 sec) test_entropic_pexsi.inp -31.161826985090276 OK ( 26.50 sec) rho_mixing_pexsi.inp -43.839713739186379 OK ( 45.03 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-pexsi (166 of 263) done in 100.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QMMM/QS/regtest-image (185 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977748 OK ( 0.95 sec) ace_ala_nme_pm6_01.inp -67.527159993652958 OK ( 3.76 sec) ace_ala_nme_pm6_02.inp -67.527159993652958 OK ( 4.07 sec) ace_ala_nme_pm6_03.inp -67.527159993652958 OK ( 4.13 sec) ace_ala_nme_pm6_04.inp -67.527160019357098 OK ( 2.46 sec) ace_ala_nme_pm6_05.inp -67.527160019357098 OK ( 2.74 sec) ace_ala_nme_pm6_06.inp -67.527160019357098 OK ( 2.41 sec) ace_ala_nme_pm6_07.inp -67.527159822622934 OK ( 3.60 sec) ace_ala_nme_pm6_08.inp -67.527159402693314 OK ( 4.08 sec) ace_ala_nme_pm6_09.inp -67.527159402693314 OK ( 4.23 sec) ace_ala_nme_pm6_10.inp -67.527164714465016 OK ( 2.65 sec) ace_ala_nme_pm6_11.inp -67.527159837484305 OK ( 2.69 sec) ace_ala_nme_pm6_12.inp -67.527159837484305 OK ( 2.60 sec) H2O-32-dftb-trs4.inp -32.574186126112380 OK ( 0.68 sec) H2O-32-dftb-ls-5.inp -65.156508922081997 OK ( 1.09 sec) H2O-32-dftb-ls-6.inp -65.156509160977748 OK ( 1.16 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-dm-ls-scf-2 (176 of 263) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/NEB/regtest-4 (186 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.13 sec) ch2o-2.inp -5.82159061359820 OK ( 0.25 sec) ch2o-3.inp -5.81373413468792 OK ( 0.25 sec) ch2o-r.inp -5.81373413468792 OK ( 0.22 sec) h2-1.inp -0.70875565358819 OK ( 0.10 sec) h2-2.inp -0.70875565358819 OK ( 0.07 sec) h2-3.inp -0.70875565358819 OK ( 0.11 sec) h2-4.inp -0.71042952969308 OK ( 0.28 sec) h2o-32_1.inp -131.08636939008781 OK ( 1.33 sec) h2o-32_2.inp -131.07999691054354 OK ( 1.25 sec) h2o-32_3.inp -131.07520911566397 OK ( 0.86 sec) h2o-32_4.inp -131.07520911521175 OK ( 6.07 sec) MoS.inp -2.99616182900092 OK ( 0.74 sec) n2.inp -4.86560729572791 OK ( 1.63 sec) s2.inp -4.83731808711857 OK ( 0.36 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.11 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.73 sec) h2o-32_atprop.inp -131.08636939008781 OK ( 1.32 sec) co2_1.inp -8.55586246566686 OK ( 0.13 sec) co2_2.inp -8.55586246566686 OK ( 0.13 sec) co2_3.inp -8.55586246566686 OK ( 0.09 sec) si_kp1.inp -10.06358203475392 OK ( 2.49 sec) si_kp2.inp - OK ( 16.55 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/DFTB/regtest-nonscc (178 of 263) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-meta (187 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp 17.19 OK ( 11.12 sec) evGW_H2O_PBE_default_values.inp 17.47 OK ( 11.58 sec) G0W0_H2O_PBE_GAPW.inp 16.70 OK ( 13.34 sec) G0W0_H2O_PBE0.inp 16.72 OK ( 13.06 sec) G0W0_H2O_PBE0_30_pts.inp 15.61 OK ( 24.08 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp -17.108489005379564 OK ( 12.80 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp -13.191093644237858 OK ( 11.58 sec) G0W0_H2O_PBE_periodic.inp 16.47 OK ( 26.90 sec) G0W0_OH_PBE.inp 11.80 OK ( 20.86 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 7.89 sec) G0W0_OH_PBE_svd.inp 11.80 OK ( 20.30 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-gw-cubic (152 of 263) done in 182.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-mp2-2 (188 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 3.37 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 4.59 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 3.77 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 3.14 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 3.26 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 3.68 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 1.60 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 3.39 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 1.47 sec) H2-rtp-efield.inp -0.82968796540245 OK ( 5.21 sec) H2-emd-efield.inp -0.894866854824E+00 OK ( 6.89 sec) H2-emd-efield-ramp.inp -0.886674608727E+00 OK ( 6.49 sec) H2-emd-efield-custom.inp -0.902238072012E+00 OK ( 6.69 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349549 OK ( 3.34 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701468714 OK ( 12.72 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-rtp-2 (172 of 263) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-ot-refine-2 (189 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/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 ( 0.57 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.56 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.54 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.60 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.56 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.59 sec) fixed_points.inp 17.200199874623529 OK ( 0.03 sec) mtd_test0.inp -0.752844452880E-02 OK ( 10.91 sec) mtd_test0_hill.inp -0.827793953456E-02 OK ( 10.45 sec) mtd_test0_cuthill.inp -0.876148634899E-02 OK ( 10.48 sec) mtd_test0_hillslow.inp -0.975271933341E-02 OK ( 10.40 sec) mtd_test0_cuthillslow.inp -0.980794744892E-02 OK ( 10.84 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-15 (174 of 263) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-gpw-2-1 (190 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581141 OK ( 7.22 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728240 OK ( 9.85 sec) CH3-hybrid-handh-lsd.inp -39.50416074421314 OK ( 10.00 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535505 OK ( 9.78 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303154 OK ( 10.41 sec) NE-hybrid-HSE03-lda.inp -128.91384797313992 OK ( 7.66 sec) NE-hybrid-HSE06-lda.inp -128.80112152310468 OK ( 6.87 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-hybrid-2 (175 of 263) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-dft-vdw-corr-1 (191 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615063 OK ( 5.03 sec) HeH-cdft-newton-fd1backward.inp -2.80099069897844 OK ( 4.96 sec) HeH-cdft-newton-fd2.inp -2.71319984180251 OK ( 6.05 sec) HeH-cdft-newton-fd1central.inp -2.76357560628758 OK ( 6.13 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852448130525 OK ( 16.75 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516499 OK ( 3.48 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211831987309 OK ( 19.85 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-cdft-4-2 (177 of 263) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QMMM/DFTB/regtest (192 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.50 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.78 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.51 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.18 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.18 sec) H2O-32_SPME_res_2.inp -0.589934803323E+00 OK ( 0.22 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.19 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.19 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.58 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.22 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.42 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.20 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.19 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.45 sec) water_IPBV.inp -0.774426618559E+01 OK ( 1.24 sec) water_IPBV_flex.inp -0.642809999235E+01 OK ( 1.06 sec) sod.inp 0.119421504330E+02 OK ( 0.36 sec) sod2.inp 0.119421504330E+02 OK ( 0.56 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 1.79 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 1.74 sec) nacl_wat.inp -0.911029622425E+01 OK ( 4.25 sec) H2O-ST_debug.inp 0.0000019781 OK ( 7.34 sec) H2O-32_SPME_fixed_clv.inp -0.802202744327E-04 OK ( 0.71 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.79 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 8.53 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 8.73 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 1.57 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-2 (179 of 263) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QMMM/xTB/regtest (193 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/SE/regtest-4 4ring1.inp -596.99320489678928 OK ( 5.51 sec) 4ring2.inp -596.99253725671076 OK ( 5.45 sec) 5ring1.inp -747.21035426295612 OK ( 5.33 sec) 5ring2.inp -747.21035426295532 OK ( 5.32 sec) 5ring3.inp -747.20965558444891 OK ( 5.53 sec) 6ring1.inp -896.90110401255515 OK ( 4.94 sec) 6ring2.inp -896.90118006226976 OK ( 5.10 sec) 6ring3.inp -896.90058084917609 OK ( 5.32 sec) 6ring4.inp -896.90057395786198 OK ( 4.86 sec) 6ring5.inp -896.90289382793378 OK ( 5.08 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/SE/regtest-4 (180 of 263) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-gpw-9 (194 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 6.64 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 6.49 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 4.43 sec) o2-gapw-uks-1.inp 0.754508E+03 OK ( 15.45 sec) o2-gapw-uks-3.inp 0.106841E+04 OK ( 15.56 sec) o2-gapw-uks-4.inp 0.766170E+03 OK ( 9.31 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-nmr-5 (181 of 263) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QMMM/QS/regtest-gapw (195 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2137083065 OK ( 19.94 sec) si8_lsd_broy_wc_list.inp 992.1693046184 OK ( 20.21 sec) si8_lsd_broy_wc_list_rst.inp 991.9475824261 OK ( 20.67 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 20.73 sec) c8_kerker.inp -44.11857062837847 OK ( 4.87 sec) c8_pmix.inp -43.56688833744338 OK ( 4.97 sec) c8_pmix_gapw.inp -41.11266625407829 OK ( 6.69 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-gpw-6-3 (173 of 263) done in 103.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-cdft-4-1 (196 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117669215 OK ( 1.10 sec) h2o_ot_chol_diis_1.inp -17.13847256795213 OK ( 1.24 sec) h2o_ot_lwdn_1.inp -17.09607220197871 OK ( 1.06 sec) h2o_ot_lwdn_diis_1.inp -17.13832134601360 OK ( 1.36 sec) o2_ot_chol_1.inp -31.70785812512972 OK ( 1.24 sec) o2_ot_chol_diis_1.inp -31.82229826058683 OK ( 1.46 sec) o2_ot_lwdn_1.inp -31.70373819277846 OK ( 1.31 sec) o2_ot_lwdn_diis_1.inp -31.81621403029155 OK ( 1.64 sec) h2o_ot_precond_2.inp -15.99989407904089 OK ( 0.38 sec) h2o_ot_precond_3.inp -15.99989407904089 OK ( 0.40 sec) h2o_ot_precond_5.inp -15.99918948167219 OK ( 0.47 sec) h2o_ot_precond_6.inp -15.99918948167219 OK ( 0.46 sec) h2o_ot_precond_7.inp -15.97103079420188 OK ( 0.48 sec) h2o_ot_precond_8.inp -15.97103079420188 OK ( 0.49 sec) h2o_ot_precond_10.inp -16.03148125390909 OK ( 0.47 sec) h2o_ot_precond_11.inp -16.03148125390909 OK ( 0.45 sec) no_ot_precond_2.inp -24.42342773822931 OK ( 0.58 sec) no_ot_precond_3.inp -24.42342773822931 OK ( 0.62 sec) no_ot_precond_5.inp -24.52785846600641 OK ( 0.68 sec) no_ot_precond_6.inp -24.52785846600641 OK ( 0.72 sec) no_ot_precond_7.inp -24.50843741735972 OK ( 0.75 sec) no_ot_precond_8.inp -24.50843741735972 OK ( 0.73 sec) no_ot_precond_10.inp -24.51330398781534 OK ( 0.72 sec) no_ot_precond_11.inp -24.51330398781534 OK ( 0.73 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-ot-refine-2 (189 of 263) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QMMM/QS/regtest-4 (197 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641519600 OK ( 1.20 sec) htest_2.inp -17.14603641519600 OK ( 1.19 sec) htest_3.inp -17.14603641519600 OK ( 1.40 sec) htest_4.inp -17.14603641519600 OK ( 1.09 sec) htest_5.inp -17.14603641519600 OK ( 1.22 sec) htest_6.inp -17.14603641519600 OK ( 1.97 sec) htest_7.inp -17.13771713041178 OK ( 1.56 sec) htest_8.inp -17.13771713041178 OK ( 1.51 sec) htest_9.inp -17.13771713041178 OK ( 2.25 sec) hlsd_1.inp -16.81101156813313 OK ( 1.92 sec) hlsd_2.inp -16.81101156813313 OK ( 3.04 sec) hlsd_3.inp -16.81101156813313 OK ( 2.29 sec) hlsd_4.inp -16.81101156813313 OK ( 2.23 sec) hlsd_5.inp -16.81101156813313 OK ( 3.25 sec) hlsd_6.inp -16.80070757658133 OK ( 3.07 sec) hlsd_7.inp -16.80070757658133 OK ( 3.05 sec) hlsd_8.inp -16.80070757658133 OK ( 3.85 sec) hlsd_9.inp -16.80070757658133 OK ( 3.98 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-hirshfeld (184 of 263) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/TMC/regtest (198 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260922 OK ( 4.60 sec) 2gly_IT-NEB-CV.inp -1.78745287537345 OK ( 6.88 sec) 2gly_IT-NEB-CV-res.inp -1.79824935491079 OK ( 2.89 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379294812391 OK ( 14.11 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84437025700254 OK ( 13.27 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/NEB/regtest-4 (186 of 263) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-1-1 (199 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.20 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.21 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.22 sec) wdimmc_nonscc.inp -4.10169797261566 OK ( 0.24 sec) epc_1.inp -4.07357205844602 OK ( 0.24 sec) epc_2.inp -4.07355023693330 OK ( 0.19 sec) epc_3.inp -4.10500910796087 OK ( 0.26 sec) epc_4.inp -4.07358020377115 OK ( 0.33 sec) fdeb_1.inp - OK ( 2.54 sec) fdeb_2.inp - OK ( 2.69 sec) fdeb_3.inp - OK ( 2.13 sec) fdeb_4.inp - OK ( 2.99 sec) fdeb_5.inp - OK ( 2.24 sec) fdeb_6.inp - OK ( 3.36 sec) fdeb_7.inp - OK ( 4.55 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QMMM/DFTB/regtest (192 of 263) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-chi-1 (200 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.33 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.34 sec) wdimmc_scc.inp -5.76659939309740 OK ( 0.33 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 0.35 sec) epc_1.inp -5.77019903377017 OK ( 0.38 sec) epc_2.inp -5.77017237051011 OK ( 0.30 sec) epc_3.inp -5.77019903377017 OK ( 0.42 sec) epc_4.inp -5.77021119370205 OK ( 0.45 sec) fdeb_1.inp - OK ( 2.71 sec) fdeb_2.inp - OK ( 2.65 sec) fdeb_3.inp - OK ( 2.21 sec) fdeb_4.inp - OK ( 3.55 sec) fdeb_5.inp - OK ( 2.58 sec) fdeb_6.inp - OK ( 3.81 sec) fdeb_7.inp - OK ( 5.06 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QMMM/xTB/regtest (193 of 263) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-14 (201 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976285 OK ( 10.75 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976296 OK ( 12.20 sec) Cu-H2-qmmm-image-2.inp -1.15440438005073 OK ( 11.06 sec) Cu-H2-qmmm-image-3.inp -1.11673069976314 OK ( 18.42 sec) Cu-H2-qmmm-image-4.inp -1.11520145054556 OK ( 4.47 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QMMM/QS/regtest-image (185 of 263) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-10 (202 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/TMC/regtest TMC_walltime.inp 0.71136711932820296 OK ( 2.04 sec) TMC_1pot_H2ONH4.inp 0.20328768924022117 OK ( 0.23 sec) TMC_prot_reorder.inp 4.7761910846989535 OK ( 1.99 sec) TMC_atom_swap_test.inp 0.84895905876093902 OK ( 0.53 sec) TMC_PT.inp 0.55029051152245489 OK ( 0.27 sec) TMC_NPT.inp 4.4183527090890706 OK ( 0.73 sec) TMC_NPT_2pot.inp 4.7682876287348019 OK ( 2.10 sec) TMC_NPT_2pot_2.inp 4.7658426157334564 OK ( 1.87 sec) TMC_NPT_2pot_PT.inp 4.7855708318741730 OK ( 0.83 sec) TMC_sub_box.inp - OK ( 1.62 sec) TMC_test_restart_0.inp 0.56475525941138938 OK ( 0.16 sec) TMC_test_restart_1.inp 0.55218050338752289 OK ( 0.16 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/TMC/regtest (198 of 263) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-ot-refine (203 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052112955 OK ( 10.49 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.87 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 ( 6.21 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.99 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.27 sec) dftd3_t3.inp -0.00021588485204 OK ( 1.57 sec) dftd3src1.inp -0.02610167828267 OK ( 9.55 sec) dftd3src2.inp -0.01190472610032 OK ( 22.76 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-dft-vdw-corr-1 (191 of 263) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-cdft-1 (204 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.39 sec) pot_input.inp 0.427871243040E-01 OK ( 0.10 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.13 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.13 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.13 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.11 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.14 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.15 sec) gmax.inp -0.108299222629E+01 OK ( 0.23 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.19 sec) argon_muc.inp -0.417066334171E+00 OK ( 1.85 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 1.71 sec) argon.inp -0.211229963864E+00 OK ( 1.44 sec) argon_npt.inp -0.205974024480E+00 OK ( 1.39 sec) water_1.inp 0.374760458659E-02 OK ( 2.01 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.31 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.29 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.30 sec) water_2.inp 0.268336530288E-02 OK ( 1.98 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 2.02 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-1-1 (199 of 263) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QMMM/SE/regtest_2 (205 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390001E+02 OK ( 56.91 sec) acid_water_meta.inp -79.84585655596909 OK ( 15.60 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-meta (187 of 263) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-mp2-1 (206 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612490618 OK ( 44.06 sec) H2O-02.inp -17.157097357548068 OK ( 24.09 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-mp2-2 (188 of 263) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-gapw-2 (207 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.432163E-02 OK ( 13.61 sec) LiH-stress-lda-uks.inp -5.413E-02 OK ( 16.28 sec) LiH-stress-pbe-rks.inp 3.105924E-01 OK ( 17.48 sec) LiH-stress-pbe-uks.inp 1.151E-01 OK ( 23.68 sec) SiC-stress-pbe-nlcc.inp -1.846324E+01 OK ( 12.46 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-stress (183 of 263) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QMMM/QS/regtest-2-erf (208 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 1.50 sec) argon-nose.inp -0.169562375558E+00 OK ( 1.61 sec) argon-csvr.inp -0.170032262039E+00 OK ( 1.59 sec) argon-gle.inp -0.178882251343E+00 OK ( 1.65 sec) argon-gle_r.inp -0.170320310331E+00 OK ( 1.53 sec) water_mm3.inp 0.003534941656640 OK ( 0.02 sec) lamol.inp 0.734695738723E+00 OK ( 3.72 sec) imp_test_11.inp 0.804574647188983 OK ( 0.06 sec) imp_test_12.inp 0.804574647188983 OK ( 0.11 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 ( 0.05 sec) 11_exvdw_12_exei.inp 1.750198649929873 OK ( 0.09 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.08 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 ( 0.06 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 ( 0.04 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.05 sec) ignore.inp -0.911636536623E-06 OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-14 (201 of 263) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-md-lgvregion (209 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615063 OK ( 4.97 sec) HeH-cdft-secant.inp -2.43380161366978 OK ( 7.59 sec) HeH-cdft-broyden-bt1.inp -2.43247404298084 OK ( 13.02 sec) HeH-cdft-broyden-bt2.inp -2.43226496743059 OK ( 11.73 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270788889969 OK ( 8.73 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-cdft-4-1 (196 of 263) done in 51.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.541352 OK ( 27.20 sec) H2-vib_tc.inp -5.75138548 OK ( 26.13 sec) H2O-2.inp -17.14619644944913 OK ( 2.95 sec) H2O-3.inp -17.14553123442894 OK ( 3.09 sec) H2O-4.inp -17.14677584577025 OK ( 3.20 sec) ZrO.inp -62.20520122490133 OK ( 3.06 sec) Ar-12.inp -21.04251999575906 OK ( 2.28 sec) Ar-13.inp -21.12624107439710 OK ( 2.15 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-gpw-2-1 (190 of 263) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QMMM/QS/regtest-2-swave (210 of 263) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-8 (211 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10962552566768 OK ( 36.45 sec) C2H4_GRRM.inp -13.92453880694740 OK ( 0.92 sec) h2o_GRRM.inp 1465.664690 OK ( 4.19 sec) C2H4_frozen_GRRM.inp -13.92453880694740 OK ( 0.95 sec) h2o_frozen_GRRM.inp 872.278455 OK ( 2.81 sec) C2H4_SCINE.inp -13.13721155240699 OK ( 1.78 sec) h2o_SCINE.inp 1465.664690 OK ( 4.06 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-gpw-9 (194 of 263) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-cdft-2 (212 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741138 OK ( 6.82 sec) crys_per_qmmm_anal.inp -0.03306937253967 OK ( 6.54 sec) crys_per_qmmm_spln.inp -0.03306936689256 OK ( 7.04 sec) crys_per_qmmm_none.inp -0.08375440741159 OK ( 3.28 sec) acn-qmmm-re.inp -14.78512402427876 OK ( 2.17 sec) acn-conn-1.inp -291.98859131192637 OK ( 8.43 sec) wat_nacl.inp -16.691503876247431 OK ( 6.52 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QMMM/QS/regtest-4 (197 of 263) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-almo-eda (213 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.28 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.34 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.27 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.31 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.30 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.28 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 1.57 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 1.53 sec) nh3-meta-2.inp 0.646119453310E-02 OK ( 1.42 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 1.42 sec) nh3-meta-4.inp 0.152944525815E-01 OK ( 3.04 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 2.76 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 2.72 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.53 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 1.50 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 1.40 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 1.53 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-10 (202 of 263) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-gauss (214 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429620534 OK ( 51.97 sec) input_shell.inp -178.836492433122572 OK ( 51.27 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QMMM/QS/regtest-shell-pol (182 of 263) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/SE/regtest-3-3 (215 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 7.62 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 7.54 sec) O2-uks-chi-gpw-1.inp 0.102373E+03 OK ( 16.18 sec) O2-uks-chi-gpw-2.inp 0.102373E+03 OK ( 15.72 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-chi-1 (200 of 263) done in 50.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046728832 OK ( 9.64 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973526 OK ( 10.55 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475107 OK ( 27.01 sec) H2O-qmmm-hfx.inp -0.176043379384E+02 OK ( 12.74 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QMMM/QS/regtest-gapw (195 of 263) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-epr-2 (216 of 263) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-ot-1-vib (217 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830623747 OK ( 2.11 sec) h2o_ot_refine_2.inp -17.09533893327905 OK ( 1.92 sec) h2o_ot_refine_diis_1.inp -17.16034285286430 OK ( 2.19 sec) h2o_ot_refine_diis_2.inp -17.13286784415028 OK ( 2.16 sec) o2_ot_refine_1.inp -31.50322326962597 OK ( 3.24 sec) o2_ot_refine_2.inp -31.29867256671334 OK ( 3.55 sec) o2_ot_refine_diis_1.inp -31.68975974949755 OK ( 3.98 sec) o2_ot_refine_diis_2.inp -31.26277230138908 OK ( 3.72 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 3.38 sec) o2_ot_refine_roks.inp -31.23722653728789 OK ( 3.21 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-ot-refine (203 of 263) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-elpa-qr (218 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 1.53 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 1.70 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 1.67 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 1.67 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 1.16 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 1.64 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 1.33 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 1.70 sec) Si_tersoff_qmmm.inp -3418.06809308970514 OK ( 12.12 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QMMM/SE/regtest_2 (205 of 263) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-all-electron (219 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-gauss gsscs-gsscs.inp -0.157193249321371 OK ( 0.02 sec) gss-gsscs.inp -0.178953914220066 OK ( 0.03 sec) gss-gss.inp -0.141427140569007 OK ( 0.04 sec) gss-pntcs.inp -0.166636417376163 OK ( 0.04 sec) pntcs-gsscs.inp -0.206348926910702 OK ( 0.04 sec) pntcs-pntcs.inp -0.202570939121215 OK ( 0.02 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 ( 0.04 sec) pnt-pnt.inp -0.205901899421172 OK ( 0.03 sec) gcd.gcd.inp -0.237489897094127 OK ( 0.03 sec) gcd.pcd.inp -0.210803365501400 OK ( 0.02 sec) gc_.gcd.inp -0.195304427242750 OK ( 0.03 sec) gc_.gq_.inp -0.240496263356152 OK ( 0.04 sec) gc_.pcd.inp -0.186788602367862 OK ( 0.03 sec) g_d.g_d.inp 0.002890736790409 OK ( 0.03 sec) g_d.p_d.inp 0.001676117356686 OK ( 0.03 sec) pcd.gcd.inp -0.210803365501400 OK ( 0.04 sec) pcd.pcd.inp -0.247802765044786 OK ( 0.03 sec) pc_.gcd.inp -0.186788602367862 OK ( 0.04 sec) pc_.gq_.inp -0.212546527552354 OK ( 0.04 sec) pc_.pcd.inp -0.190337985083343 OK ( 0.03 sec) pc_.pq_.inp -0.251871329336476 OK ( 0.03 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-2020-07-22_12-30-11/tests/Fist/regtest-gauss (214 of 263) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-hybrid-1 (220 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668620 OK ( 7.28 sec) water-cdft-1.inp 7.980507208154 OK ( 1.27 sec) water-cdft-2.inp 7.980507208154 OK ( 1.24 sec) water-cdft-3.inp 7.980507208154 OK ( 1.23 sec) water-cdft-4.inp 7.980507208154 OK ( 1.30 sec) water-cdft-5.inp 7.980507208154 OK ( 1.37 sec) water-cdft-6.inp 7.980507208154 OK ( 1.31 sec) water-cdft-9.inp 9.993315307080 OK ( 17.00 sec) water-cdft-7.inp 7.895327942825 OK ( 1.30 sec) water-cdft-8.inp 7.980463707323 OK ( 1.24 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-cdft-1 (204 of 263) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/FARMING/regtest-1 (221 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644795370 OK ( 0.72 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061194752 OK ( 0.80 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560860539 OK ( 0.81 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633006 OK ( 0.74 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602229219 OK ( 0.64 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696652391 OK ( 0.72 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682583391 OK ( 0.73 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166177299 OK ( 0.75 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069124780 OK ( 0.72 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474163768 OK ( 0.80 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340554066 OK ( 0.73 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023092268 OK ( 0.84 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456137751 OK ( 1.11 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018772545 OK ( 3.19 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925145250 OK ( 3.17 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718380872 OK ( 3.88 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753630216 OK ( 5.07 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QMMM/QS/regtest-2-erf (208 of 263) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/TMC/regtest_ana_post_proc (222 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994163 OK ( 4.16 sec) NO2-ROKS.inp -203.77833570926941 OK ( 9.88 sec) C-levelshift.inp -37.44694658478060 OK ( 4.24 sec) H2-pbe-restart-run.inp -0.60698327541571 OK ( 12.70 sec) H2-pbe-restart-rerun.inp -0.60698327541577 OK ( 3.16 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-gapw-2 (207 of 263) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/FE/regtest-1 (223 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 4.95 sec) G87_2.inp -0.145433971013E+01 OK ( 4.90 sec) G96.inp -0.136974966200E+01 OK ( 4.89 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 4.95 sec) water.inp -0.217671791224E-04 OK ( 2.25 sec) water_vel.inp 0.326955141886E-03 OK ( 2.22 sec) water_2.inp 0.210987116850E-02 OK ( 2.29 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-8 (211 of 263) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-9 (224 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615063 OK ( 4.94 sec) He+-noconstraint.inp -2.05007934458370 OK ( 0.86 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.99 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.92 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.93 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.96 sec) HeH-cdft-4.inp 1.707100731286 OK ( 1.00 sec) HeH-cdft-9.inp 0.000000000000 OK ( 1.06 sec) HeH-cdft-5.inp 0.1451730892977 OK ( 2.54 sec) HeH-cdft-6.inp 0.1451730892977 OK ( 2.68 sec) HeH-cdft-7.inp 0.1451730892977 OK ( 2.46 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.97 sec) HeH-cdft-10.inp 0.000000000000 OK ( 1.10 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-cdft-2 (212 of 263) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-ot-refine-3 (225 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521129397 OK ( 0.70 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408328614 OK ( 0.71 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208429054 OK ( 0.71 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743870 OK ( 0.81 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860732481 OK ( 0.78 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918723142 OK ( 0.77 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951300649 OK ( 0.76 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786989874 OK ( 0.76 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967973300 OK ( 0.82 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135887319 OK ( 0.77 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144759367 OK ( 0.82 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635715764 OK ( 0.87 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153531198 OK ( 0.85 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103490553 OK ( 0.96 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954616098 OK ( 1.16 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259601245 OK ( 1.45 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462798298 OK ( 8.15 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QMMM/QS/regtest-2-swave (210 of 263) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-11 (226 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350497029766 OK ( 4.52 sec) langevin_regions-2.inp -34.29678091855287 OK ( 4.18 sec) langevin_regions-3.inp -34.28350497029766 OK ( 4.28 sec) langevin_regions-4.inp -34.28727330165593 OK ( 4.29 sec) langevin_regions-5.inp -34.36743843099393 OK ( 6.01 sec) langevin_regions-6.inp -34.36335813031184 OK ( 5.50 sec) langevin_regions-7.inp -34.37404120268246 OK ( 5.70 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-md-lgvregion (209 of 263) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-as (227 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/TMC/regtest_ana_post_proc TMC_ana_create_traj_without_ana.inp - OK ( 0.70 sec) TMC_ana_density.inp 0.13965929400215982 OK ( 0.11 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 ( 0.71 sec) TMC_ana_restart.inp 0.75766069922260437 OK ( 0.23 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/TMC/regtest_ana_post_proc (222 of 263) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-rtp-1 (228 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235008459 OK ( 18.05 sec) Li.inp -7.442887463667493 OK ( 27.05 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-mp2-1 (206 of 263) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-13 (229 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073054601 OK ( 33.64 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-almo-eda (213 of 263) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-nmr-3 (230 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377881054 OK ( 4.69 sec) wfn_ex2.inp -636.12635360967431 OK ( 4.56 sec) wfn_ex3.inp -636.12635356502892 OK ( 5.07 sec) wfn_ex4.inp -636.12635359100261 OK ( 5.34 sec) H2O-4.inp -636.04298707892679 OK ( 8.07 sec) LiH.inp 1.045281E+01 OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/SE/regtest-3-3 (215 of 263) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/NEB/regtest-2 (231 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/FARMING/regtest-1 farming-1.inp - OK ( 1.82 sec) farming-2.inp - OK ( 1.77 sec) farming-3.inp - OK ( 1.01 sec) farming-4.inp - OK ( 1.74 sec) farming-5.inp - OK ( 2.03 sec) farming-6.inp - OK ( 0.76 sec) farming-7.inp - OK ( 1.70 sec) farming-8.inp - OK ( 1.78 sec) farming-9.inp - OK ( 0.19 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/FARMING/regtest-1 (221 of 263) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-cdft-3-1 (232 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 5.27 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 6.15 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 13.72 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-all-electron (219 of 263) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-mom-1 (233 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.79 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.48 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.47 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.82 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.59 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.48 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.80 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.51 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.49 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.53 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.51 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.57 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.53 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-9 (224 of 263) done in 17.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.48 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.43 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.48 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.44 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.47 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.46 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.47 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.47 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.50 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.40 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.47 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.46 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.42 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-11 (226 of 263) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/NEB/regtest-1 (234 of 263) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-pao-3 (235 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088575 OK ( 6.88 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104154 OK ( 7.15 sec) H2O-hybrid-pbe0.inp -76.31995335312668 OK ( 7.19 sec) H2O-hybrid-b3lyp.inp -76.37338940401851 OK ( 6.89 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-hybrid-1 (220 of 263) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/optimize_input/regtest-1 (236 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-13 pc-222.inp -0.105177118522E+02 OK ( 11.70 sec) check_ex_14.inp 0.005020140884419 OK ( 0.14 sec) test_ex_14.inp 0.005020140884419 OK ( 0.15 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.15 sec) H2O2_auto_excl.inp 1.344430914415782 OK ( 0.02 sec) H2O2_topo_excl.inp 1.351188670996930 OK ( 0.03 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 ( 0.06 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-13 (229 of 263) done in 18.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 8.04 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 7.63 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 7.79 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/FE/regtest-1 (223 of 263) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-spin-spin-1 (237 of 263) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-properties/resp (238 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 19.93 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 8.51 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 11.07 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-epr-2 (216 of 263) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-nmr-2 (239 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715683762 OK ( 1.72 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715683763 OK ( 1.78 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200232675 OK ( 2.48 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200232675 OK ( 2.30 sec) h2o_ot_refine_3.inp -17.08884672065213 OK ( 1.01 sec) h2o_ot_refine_4.inp -17.11857283464188 OK ( 1.11 sec) o2_ot_refine_3.inp -31.60858514413143 OK ( 1.51 sec) o2_ot_refine_4.inp -31.58768162895720 OK ( 1.33 sec) h2o_ot_precond_1.inp -16.05766867329444 OK ( 0.57 sec) h2o_ot_precond_2.inp -16.06790080254974 OK ( 0.42 sec) h2o_ot_precond_3.inp -16.02559849783370 OK ( 0.51 sec) h2o_ot_precond_4.inp -15.85782186391531 OK ( 0.47 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-ot-refine-3 (225 of 263) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/SE/regtest-3-1 (240 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153342 OK ( 1.96 sec) He_pao_initguess_exp.inp -2.888972913350785 OK ( 1.11 sec) He_pao_initguess_fock.inp -2.888972913350785 OK ( 1.18 sec) He_pao_initguess_rotinv.inp -2.888972913350785 OK ( 1.10 sec) He_pao_initguess_gth.inp -2.888972913350785 OK ( 1.14 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-pao-3 (235 of 263) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-field (241 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.17 sec) driver.inp 0.1072347063760515E+03 OK ( 0.62 sec) driver-restart.inp 0.1076965059321589E+03 OK ( 1.17 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.43 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/optimize_input/regtest-1 (236 of 263) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/FE/regtest-3 (242 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604388 OK ( 2.40 sec) 2gly_DIIS-NEB.inp -2.62726002521110 OK ( 2.10 sec) 2gly_DIIS-SD-NEB.inp -0.92697352460279 OK ( 1.64 sec) 2gly_DIIS-SD-2.inp -1.06490775790877 OK ( 2.57 sec) 2gly_DIIS-DNEB.inp -1.91989337360661 OK ( 2.11 sec) 2gly_DIIS-SM.inp 1.75820641299357 OK ( 2.25 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/NEB/regtest-2 (231 of 263) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-optbas (243 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-as h2o.inp -17.12434837130649 OK ( 4.79 sec) be.inp -14.49107600944466 OK ( 18.30 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-as (227 of 263) done in 26.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775319 OK ( 2.43 sec) 2gly_CI-NEB.inp -0.18925537289847 OK ( 2.16 sec) 2gly_EB-NEB.inp 49.27319370383144 OK ( 2.22 sec) 2gly_IT-NEB.inp 0.38518828458659 OK ( 1.90 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/NEB/regtest-1 (234 of 263) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-elpa (244 of 263) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-linearscaling (245 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-elpa H2O-6.inp -17.14603641519600 OK ( 1.22 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-elpa (244 of 263) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/SWARM/regtest-glbopt-1 (246 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564980 OK ( 4.71 sec) H2plus-rtp-1.inp -0.52809706564980 OK ( 1.85 sec) H2-rtp.inp -0.90223968349591 OK ( 3.32 sec) H2-emd.inp -0.902240019418E+00 OK ( 4.23 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 3.01 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 4.86 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-rtp-1 (228 of 263) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/TAMC/regtest (247 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-field efield.inp - OK ( 0.41 sec) dfield.inp - OK ( 0.26 sec) efield_md.inp 0.374760458659E-02 OK ( 1.88 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-field (241 of 263) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS (248 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555827 OK ( 0.77 sec) H-0.inp -0.319258384771667 OK ( 0.19 sec) H2-0.inp -0.993280881213762 OK ( 0.34 sec) H2.inp -0.037305167769230 OK ( 0.32 sec) H2O-MNDO.inp -12.913048351744973 OK ( 1.53 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/SE/regtest-3-1 (240 of 263) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/NEB/regtest-3 (249 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 1.50 sec) 2gly_IT-NEB-res.inp 0.38518828458659 OK ( 1.60 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/NEB/regtest-3 (249 of 263) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-lsroks (250 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 15.13 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 7.03 sec) no-gapw-nics.inp 0.165144E+05 OK ( 4.24 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-nmr-3 (230 of 263) done in 30.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.60 sec) LJ10_minhop_2.inp -0.28422123E-01 OK ( 0.46 sec) LJ10_mincrawl_1.inp -0.28422075E-01 OK ( 3.08 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/SWARM/regtest-glbopt-1 (246 of 263) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QMMM/QS/regtest-lrigpw (251 of 263) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/FE/regtest-2 (252 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 1.64 sec) w3-filter.inp -51.14051793253495 OK ( 4.12 sec) w3-filter-2.inp -78.30555080313958 OK ( 1.41 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-linearscaling (245 of 263) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-fftw (253 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 5.28 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 3.34 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/FE/regtest-3 (242 of 263) done in 11.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615063 OK ( 4.99 sec) HeH-cdft-state-1.inp 0.048406444545 OK ( 6.18 sec) HeH-cdft-state-2-reversed.inp -1.819391902441 OK ( 6.97 sec) HeH-mixed-cdft-reversed-1.inp 616.641603574094 OK ( 1.95 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-cdft-3-1 (232 of 263) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-quip (254 of 263) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/ATOM/regtest-libxc (255 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-quip Quip_Cu_LJ.inp 1232949.871903293998912 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-quip (254 of 263) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-plumed2 (256 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-plumed2 water.inp -0.000549916245559 OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-plumed2 (256 of 263) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-sto (257 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/ATOM/regtest-libxc C_tpss_libxc.inp -37.642908568791 OK ( 2.08 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/ATOM/regtest-libxc (255 of 263) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-ri-laplace-mp2-cubic (258 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026097408 OK ( 4.31 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QMMM/QS/regtest-lrigpw (251 of 263) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-dm-ls-scf-4 (259 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 2.52 sec) ch4-gapw-issc-2.inp 0.1124132863262004E+01 OK ( 2.64 sec) no-gapw-issc-1.inp 0.2411285287383112E+03 OK ( 2.96 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 1.54 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 2.64 sec) he-polar-1.inp 0.136258E+02 OK ( 1.23 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-spin-spin-1 (237 of 263) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-almo-trustr (260 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 5.55 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/FE/regtest-2 (252 of 263) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-nlmo (261 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-lsroks O2.inp -31.43642997434280 OK ( 6.43 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-lsroks (250 of 263) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-hfx-ri (262 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS C.inp -5.33863059845550 OK ( 11.47 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS (248 of 263) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-gal19 (263 of 263) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-fftw H2-big-1.inp -28.149134408983677 OK ( 5.58 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-fftw (253 of 263) done in 7.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524418272 OK ( 3.64 sec) h2o_pbe_mom_s1.inp -16.95846444426298 OK ( 3.23 sec) h2o_pbe_mom_s2.inp -16.85959056543651 OK ( 3.34 sec) h2o_pbe_mom_s3.inp -16.81975343065704 OK ( 3.27 sec) h2o_pbe_t1.inp -16.96729857610811 OK ( 4.36 sec) h2o_pbe_mom_t2.inp -16.87080862224983 OK ( 3.47 sec) h2o_pbe_mom_t3.inp -16.82720533371021 OK ( 3.16 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-mom-1 (233 of 263) done in 29.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 1.28 sec) CH3OH_periodic.inp 2.456029 OK ( 1.18 sec) graphite.inp -1.073313 OK ( 7.20 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 1.09 sec) graphite_REPEAT.inp 0.006058 OK ( 7.04 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-properties/resp (238 of 263) done in 22.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 16.97 sec) he2_bug_disp.inp 0.144732E+03 OK ( 3.36 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-nmr-2 (239 of 263) done in 22.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/TAMC/regtest dimer.inp -31.336010766842261 OK ( 16.98 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/TAMC/regtest (247 of 263) done in 18.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-elpa-qr si128-elpa.inp 0.24150048519604 OK ( 21.64 sec) si128-elpa-qr.inp 0.24150048519604 OK ( 20.36 sec) si128-elpa-qr-unsafe.inp 0.24150048519604 OK ( 22.00 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-elpa-qr (218 of 263) done in 67.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-gal19 test_gal.inp -2.717713309171474 OK ( 8.59 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/Fist/regtest-gal19 (263 of 263) done in 10.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-sto H2O_t1.inp -75.65968909945350 OK ( 13.91 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-sto (257 of 263) done in 15.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845322 OK ( 5.00 sec) opt-1.inp -.46916008E+03 OK ( 21.01 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-optbas (243 of 263) done in 28.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705911041 OK ( 1.97 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705911041 OK ( 1.96 sec) H2O-dft-ls-PROOT3.inp -17.031737715858672 OK ( 1.98 sec) H2O-dft-ls-PROOT4.inp -17.031737702676615 OK ( 1.85 sec) H2O-dft-ls-PROOT5.inp -17.031737600350901 OK ( 1.86 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706154917 OK ( 1.22 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706154914 OK ( 1.22 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706154910 OK ( 1.21 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706154839 OK ( 1.23 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706161351 OK ( 1.22 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.031737705911041 OK ( 1.21 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.031737705911041 OK ( 1.22 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.031737706154917 OK ( 1.22 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.031737706154921 OK ( 1.19 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.031737706154914 OK ( 1.18 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.031737706154914 OK ( 1.19 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-dm-ls-scf-4 (259 of 263) done in 31.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.010078 OK ( 5.32 sec) H2O-VIB-MS-INT-2.inp 0.010078 OK ( 5.76 sec) vib-mixed.inp 2160.693948 OK ( 14.54 sec) dip-mixed.inp -17.248506334913024 OK ( 3.70 sec) vib-int-mixed.inp 2284.489403 OK ( 56.35 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-ot-1-vib (217 of 263) done in 90.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.160104846591913 OK ( 11.72 sec) Cubic_RPA_H2O_check_filtering.inp -17.160104846884867 OK ( 11.77 sec) Cubic_RPA_H2O_check_group_sizes.inp -17.157441957457472 OK ( 8.41 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159935900223 OK ( 7.46 sec) Cubic_RPA_CH3.inp -7.414901056475255 OK ( 18.35 sec) Cubic_RPA_H2O_standard_svd.inp -17.160081386947621 OK ( 10.81 sec) RPA_kpoints_H2O.inp -17.384612021187568 OK ( 74.32 sec) RPA_kpoints_H2O_batched.inp -17.384612021187568 OK ( 109.73 sec) RPA_kpoints_from_Gamma_H2O.inp -17.384615079520550 OK ( 21.13 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-rpa-cubic-scaling (168 of 263) done in 280.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp -17.006591086718547 OK ( 17.35 sec) RI_laplace_cubic_MP2_CH3.inp -7.262098964944116 OK ( 17.12 sec) RI_laplace_cubic_MP2_CH3_svd.inp -7.262098964944116 OK ( 16.58 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-ri-laplace-mp2-cubic (258 of 263) done in 53.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-nlmo pipek_C6H6.inp 177.2020586603 OK ( 26.11 sec) Si-nlmos.inp 118.5296581662 OK ( 24.97 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-nlmo (261 of 263) done in 53.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-almo-trustr BN-cg.inp -101.701385725781762 OK ( 32.75 sec) FHchain-dogleg.inp -99.282984855903322 OK ( 55.42 sec) water-ionic-md-cauchy.inp -33.942337065602878 OK ( 13.66 sec) ice-block-diag-trustr.inp -137.557304501041500 OK ( 49.56 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-almo-trustr (260 of 263) done in 154.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-hfx-ri H2O-hfx-coulomb.inp -75.93799524357590 OK ( 8.88 sec) H2O-hfx-identity.inp -75.70775582869175 OK ( 7.66 sec) H2O-hfx-periodic-ri-truncated.inp -66.83226303451181 OK ( 26.83 sec) H2O-hybrid-b3lyp.inp -76.15358900494007 OK ( 1.80 sec) CH-hfx-ri-mo.inp -37.91967383839943 OK ( 1.79 sec) CH-hfx-ri-rho.inp -38.26006228331579 OK ( 16.61 sec) CH3-ADMM.inp -7.36918928538305 OK ( 10.95 sec) CH3-hfx-converged.inp -7.21317273075308 OK ( 36.68 sec) Ne-hybrid-periodic-shortrange.inp -772.82989949181479 OK ( 39.69 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/tests/QS/regtest-hfx-ri (262 of 263) done in 155.00 sec -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-07-22_12-30-11 regtesting location last dir: /workspace/cp2k/regtesting/local_coverage/pdbg/LAST-local_coverage-pdbg --------------------------------- Timings -------------------------------- Plot: name="timings", title="Timing Distribution", ylabel="time [s]" PlotPoint: name="100th_percentile", plot="timings", label="100th %ile", y=259.29, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=100.21400000000011, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=71.98999999999992, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=44.06, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=26.11, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=13.96, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3371 Total number of tests 3371 GREPME 0 0 3371 0 3371 X Summary: correct: 3371 / 3371; 44min Status: OK -------------------------------------------------------------------------- Regtest took 2652.00 seconds. -------------------------------------------------------------------------- Wed Jul 22 13:14:22 UTC 2020 *************************** testing ended ******************************** Reading tracefile coverage.info Summary coverage rate: lines......: 83.8% (360543 of 430499 lines) functions..: 74.2% (8262 of 11140 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=74.2, yerr=0 Uploading artifacts... done EndDate: 2020-07-22 13:17:25+00:00