StartDate: 2020-01-23 19:40:57+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: c1d396cdd703dba50d9dc03ed5861f26376b3175 CommitTime: 2020-01-23 17:35:09 +0000 CommitAuthor: Sergey Chulkov CommitSubject: Pass individual components of p_env to subroutines instead of p_env itself 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-e902854-buildargs-68b329d Sending build context to Docker daemon 74.24kB Step 1/11 : ARG TOOLCHAIN=cp2k/toolchain:latest Step 2/11 : FROM ${TOOLCHAIN} ---> 77aace3aa981 Step 3/11 : WORKDIR /workspace ---> Running in 9c9976765607 Removing intermediate container 9c9976765607 ---> c36bf463c01a Step 4/11 : COPY ./scripts/install_basics.sh . ---> 931f5108bdce Step 5/11 : RUN ./install_basics.sh ---> Running in d4c96b44f872 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 ... 13917 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_all.deb ... Unpacking locales (2.27-3ubuntu1) ... Selecting previously unselected package rsync. Preparing to unpack .../rsync_3.1.2-2.1ubuntu1_amd64.deb ... Unpacking rsync (3.1.2-2.1ubuntu1) ... Setting up libpopt0:amd64 (1.16-11) ... Setting up rsync (3.1.2-2.1ubuntu1) ... invoke-rc.d: could not determine current runlevel invoke-rc.d: policy-rc.d denied execution of restart. Setting up locales (2.27-3ubuntu1) ... 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. Removing intermediate container d4c96b44f872 ---> fe020e77a4c5 Step 6/11 : COPY ./scripts/install_coverage.sh . ---> 26c7801e015c Step 7/11 : RUN ./install_coverage.sh ---> Running in 51ee8ab565c9 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 ... 14571 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 51ee8ab565c9 ---> 4749dc30cb98 Step 8/11 : COPY ./scripts/install_regtest.sh . ---> 28cbca7793f4 Step 9/11 : RUN ./install_regtest.sh local_coverage pdbg ---> Running in 00ab3a588f4b './local.pdbg' -> '/opt/cp2k-toolchain/install/arch/local.pdbg' './local.popt' -> '/opt/cp2k-toolchain/install/arch/local.popt' './local.psmp' -> '/opt/cp2k-toolchain/install/arch/local.psmp' './local.sdbg' -> '/opt/cp2k-toolchain/install/arch/local.sdbg' './local.sopt' -> '/opt/cp2k-toolchain/install/arch/local.sopt' './local.ssmp' -> '/opt/cp2k-toolchain/install/arch/local.ssmp' './local_coverage.pdbg' -> '/opt/cp2k-toolchain/install/arch/local_coverage.pdbg' './local_coverage.sdbg' -> '/opt/cp2k-toolchain/install/arch/local_coverage.sdbg' './local_valgrind.popt' -> '/opt/cp2k-toolchain/install/arch/local_valgrind.popt' './local_valgrind.sopt' -> '/opt/cp2k-toolchain/install/arch/local_valgrind.sopt' './local_warn.psmp' -> '/opt/cp2k-toolchain/install/arch/local_warn.psmp' Warming cache by trying to compile... done. Trying to run regtests which lack reference values... done. Removing intermediate container 00ab3a588f4b ---> b05e0de7e92b Step 10/11 : COPY ./scripts/ci_entrypoint.sh ./scripts/test_coverage.sh ./ ---> bc3ee6f7f7be Step 11/11 : CMD ["./ci_entrypoint.sh", "./test_coverage.sh", "pdbg"] ---> Running in ec4a48e36bd2 Removing intermediate container ec4a48e36bd2 ---> 5ba06e53ec53 Successfully built 5ba06e53ec53 Successfully tagged gcr.io/cp2k-org-project/img_cp2k-coverage-pdbg-arch-132:gittree-7e42f71-buildargs-b0c41d5 Pushing image cp2k-coverage-pdbg... done. #################### Running Image cp2k-coverage-pdbg #################### ========== Fetching Git Commit ========== CommitSHA: c1d396cdd703dba50d9dc03ed5861f26376b3175 CommitTime: 2020-01-23 17:35:09 +0000 CommitAuthor: Sergey Chulkov CommitSubject: Pass individual components of p_env to subroutines instead of p_env itself ========== 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 Thu Jan 23 19:54:24 UTC 2020 configuration: local_coverage-pdbg regtesting location summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24 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 noreset = reset shard = 1 / 1 skiptest = noskiptest do_unit_test = yes farming = no maxbuildtasks = 32 --------------------------- GIT ------------------------------------------ CommitSHA: c1d396cdd703dba50d9dc03ed5861f26376b3175 Commmit SHA of submodule in tools/prettify/fprettify: 2b2801bf91dd651c417c232bb891d407bf81085c Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 679566c6a4b67d5484aafe2accd513b8bd9eacd8 Commmit SHA of submodule in exts/dbcsr/modules/tools/fprettify: 8f78aa8d3bcc2948f03bc3158ca8be7afe72f8f7 Commmit SHA of submodule in exts/dbcsr: e4db53ef9f983fcfda72edc747d598935038b77d CommitTime: 2020-01-23 17:35:09 +0000 CommitAuthor: Sergey Chulkov CommitAuthorEmail: schulkov@lincoln.ac.uk CommitSubject: Pass individual components of p_env to subroutines instead of p_env itself --------------------------- 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 65536 65536 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 115610 115610 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-9.2.0/bin/gcc CXX = /opt/cp2k-toolchain/install/gcc-9.2.0/bin/g++ AR = ar -r FC = mpif90 LD = mpif90 # DFLAGS = -D__LIBXSMM -D__parallel -D__FFTW3 -D__LIBINT -D__LIBXC -D__HAS_smm_dnn -D__SCALAPACK -D__ELPA -D__LIBPEXSI -D__QUIP -D__PLUMED2 -D__SPGLIB -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 = -ffree-form -std=f2008 -fimplicit-none CFLAGS = -march=native -fno-omit-frame-pointer -g -O1 -coverage -fkeep-static-functions $(PROFOPT) -I'/opt/cp2k-toolchain/install/mpich-3.3/include' -I'/opt/cp2k-toolchain/install/openblas-0.3.6/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-1.14/include' -I'/opt/cp2k-toolchain/install/elpa-2019.05.001/include/elpa-2019.05.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2019.05.001/include/elpa-2019.05.001/elpa' -I'/opt/cp2k-toolchain/install/scotch-6.0.0/include' -I'/opt/cp2k-toolchain/install/parmetis-4.0.3/include' -I'/opt/cp2k-toolchain/install/superlu_dist-5.1.2/include' -I'/opt/cp2k-toolchain/install/pexsi-0.10.2/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -I'/opt/cp2k-toolchain/install/gsl-2.5/include' -I/opt/cp2k-toolchain/install/spglib-1.12.2/include -I/opt/cp2k-toolchain/install/hdf5-1.10.4/include -I'/opt/cp2k-toolchain/install/SpFFT-0.9.10/include' $(DFLAGS) FCFLAGS = -march=native -fno-omit-frame-pointer -g -O1 -coverage -fkeep-static-functions $(PROFOPT) -I'/opt/cp2k-toolchain/install/mpich-3.3/include' -I'/opt/cp2k-toolchain/install/openblas-0.3.6/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-1.14/include' -I'/opt/cp2k-toolchain/install/elpa-2019.05.001/include/elpa-2019.05.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2019.05.001/include/elpa-2019.05.001/elpa' -I'/opt/cp2k-toolchain/install/scotch-6.0.0/include' -I'/opt/cp2k-toolchain/install/parmetis-4.0.3/include' -I'/opt/cp2k-toolchain/install/superlu_dist-5.1.2/include' -I'/opt/cp2k-toolchain/install/pexsi-0.10.2/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -I'/opt/cp2k-toolchain/install/gsl-2.5/include' -I/opt/cp2k-toolchain/install/spglib-1.12.2/include -I/opt/cp2k-toolchain/install/hdf5-1.10.4/include -I'/opt/cp2k-toolchain/install/SpFFT-0.9.10/include' $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) # LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -L'/opt/cp2k-toolchain/install/mpich-3.3/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/mpich-3.3/lib' -L'/opt/cp2k-toolchain/install/openblas-0.3.6/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/openblas-0.3.6/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-1.14/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.14/lib' -L'/opt/cp2k-toolchain/install/scalapack-2.0.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/scalapack-2.0.2/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/parmetis-4.0.3/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/parmetis-4.0.3/lib' -L'/opt/cp2k-toolchain/install/superlu_dist-5.1.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/superlu_dist-5.1.2/lib' -L'/opt/cp2k-toolchain/install/pexsi-0.10.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/pexsi-0.10.2/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/spglib-1.12.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.12.2/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/SpFFT-0.9.10/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/SpFFT-0.9.10/lib' LIBS = -lsymspg -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 -lscalapack -lxsmmf -lxsmm -ldl -lpthread -lsmm_dnn -lxcf03 -lxc -lint2 -lfftw3_mpi -lfftw3 -lmpi -lmpicxx -lopenblas -lstdc++ # FYPPFLAGS = -n --line-marker-format=gfortran5 -------------------------- Build-Tools ----------------------------------- =========== FC (pdbg) =========== mpif90 --version GNU Fortran (GCC) 9.2.0 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-9.2.0/bin/gcc --version gcc (GCC) 9.2.0 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 python --version Python 2.7.17 ----------------------- External Modules --------------------------------- DBCSR Version: 2.0.1 (2019-11-15) ---------------------------- 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-2020-01-23_19-54-24/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 (0x00007ffcb6758000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.12.2/lib/libsymspg.so.1 (0x00007f1b0eb2c000) libplumed.so => /opt/cp2k-toolchain/install/plumed-2.5.2/lib/libplumed.so (0x00007f1b0e925000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007f1b0e721000) libstdc++.so.6 => /opt/cp2k-toolchain/install/gcc-9.2.0/lib64/libstdc++.so.6 (0x00007f1b0e342000) libz.so.1 => /lib/x86_64-linux-gnu/libz.so.1 (0x00007f1b0e125000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007f1b0df06000) libfftw3_mpi.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3_mpi.so.3 (0x00007f1b0dcf1000) libfftw3.so.3 => /opt/cp2k-toolchain/install/fftw-3.3.8/lib/libfftw3.so.3 (0x00007f1b0da18000) libmpi.so.12 => /opt/cp2k-toolchain/install/mpich-3.3/lib/libmpi.so.12 (0x00007f1b0d4e2000) libmpicxx.so.12 => /opt/cp2k-toolchain/install/mpich-3.3/lib/libmpicxx.so.12 (0x00007f1b0d2bf000) libopenblas.so.0 => /opt/cp2k-toolchain/install/openblas-0.3.6/lib/libopenblas.so.0 (0x00007f1b0c559000) libmpifort.so.12 => /opt/cp2k-toolchain/install/mpich-3.3/lib/libmpifort.so.12 (0x00007f1b0c2d8000) libgfortran.so.5 => /opt/cp2k-toolchain/install/gcc-9.2.0/lib64/libgfortran.so.5 (0x00007f1b0be48000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007f1b0baaa000) libgcc_s.so.1 => /opt/cp2k-toolchain/install/gcc-9.2.0/lib64/libgcc_s.so.1 (0x00007f1b0b892000) libquadmath.so.0 => /opt/cp2k-toolchain/install/gcc-9.2.0/lib64/libquadmath.so.0 (0x00007f1b0b64b000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007f1b0b25a000) /lib64/ld-linux-x86-64.so.2 (0x00007f1b0ed77000) libplumedKernel.so => /opt/cp2k-toolchain/install/plumed-2.5.2/lib/libplumedKernel.so (0x00007f1b0a867000) librt.so.1 => /lib/x86_64-linux-gnu/librt.so.1 (0x00007f1b0a65f000) libgomp.so.1 => /opt/cp2k-toolchain/install/gcc-9.2.0/lib64/libgomp.so.1 (0x00007f1b0a429000) -------------------------------------------------------------------------- Copying tests into working directory ... Inside Docker, using normal copy ... done! CP2K supports: cp2kflags: libint fftw3 libxc pexsi elpa parallel mpi3 scalapack quip smm_dnn smm xsmm plumed2 no_abort spglib Skipping SIRIUS/regtest-1 : missing required feature : 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-2020-01-23_19-54-24/test/UNIT/parallel_rng_types_unittest (1 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/UNIT/parallel_rng_types_unittest (1 of 256) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/test/UNIT/libcp2k_unittest (2 of 256) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-admm-gapw (3 of 256) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-rs-dhft (4 of 256) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-sos-mp2-lr (5 of 256) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-rpa-lr (6 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/UNIT/libcp2k_unittest (2 of 256) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-mp2-lr (7 of 256) Missing file TEST_FILES_RESET in QS/regtest-xastdp ? Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-xastdp (8 of 256) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-negf (9 of 256) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-negf-fft (10 of 256) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-ri-rpa-axk (11 of 256) Missing file TEST_FILES_RESET in QS/regtest-ri-rpa-rse ? Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-ri-rpa-rse (12 of 256) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-cdft-hirshfeld-2 (13 of 256) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-cdft-hirshfeld (14 of 256) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-embed (15 of 256) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-pod (16 of 256) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-debug-1 (17 of 256) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-debug-2 (18 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615057 OK ( 2.20 sec) He+-noconstraint.inp -2.05007934458371 OK ( 0.66 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.65 sec) HeH-cdft-1.inp 1.135281644087 OK ( 0.57 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.49 sec) HeH-cdft-3.inp 1.197176184598 OK ( 0.58 sec) HeH-cdft-4.inp 1.567706385954 OK ( 0.67 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-cdft-hirshfeld (14 of 256) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-debug-3 (19 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -6.235769997143413 OK ( 5.95 sec) H2O-srLDAlrMP2.inp -14.953293495365850 OK ( 5.95 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-rs-dhft (4 of 256) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-cdft-diag (20 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-cdft-hirshfeld-2 HeH-noconstraint.inp -3.01067446615058 OK ( 2.16 sec) HeH-cdft-state-1.inp 0.161058337228 OK ( 1.23 sec) HeH-cdft-state-2.inp 1.849710970125 OK ( 2.60 sec) HeH-mixed-cdft-1.inp 204.357138289243 OK ( 0.84 sec) HeH-mixed-cdft-2.inp 154.149819064113 OK ( 0.94 sec) HeH-mixed-cdft-3.inp -2.80477609770105 OK ( 0.82 sec) HeH-mixed-cdft-8.inp 204.357138289243 OK ( 0.55 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-cdft-hirshfeld-2 (13 of 256) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/xTB/regtest-1 (21 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757775047 OK ( 11.02 sec) Cubic_RPA_RSE_H2.inp -1.174786326067127 OK ( 2.94 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-ri-rpa-rse (12 of 256) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/xTB/regtest-2 (22 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.861102426455492 OK ( 8.98 sec) H2O-sos-mp2-lr.inp -16.861066997408049 OK ( 9.05 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-sos-mp2-lr (5 of 256) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/xTB/regtest-3 (23 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507411406258 OK ( 11.85 sec) RPA_AXK_H2O_svd.inp -17.230359328487744 OK ( 11.55 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-ri-rpa-axk (11 of 256) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/xTB/regtest-4 (24 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.847828959621619 OK ( 7.58 sec) H2O-ri-rpa-lr-mme.inp -16.851159582018887 OK ( 4.37 sec) H2O-rpa-axk-lr.inp -16.840956522838386 OK ( 9.73 sec) H2O-rpa-cubic-lr.inp -16.867724874164335 OK ( 8.34 sec) H2O-rpa-cubic-lr-mme.inp -16.857667482556337 OK ( 4.67 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-rpa-lr (6 of 256) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/xTB/regtest-5 (25 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-negf li_chain.inp - OK ( 42.24 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-negf (9 of 256) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-almo-strong (26 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327563711 OK ( 1.74 sec) H2O-32-xtb-ls-2.inp -46.150675466684639 OK ( 0.57 sec) H2O-32-xtb-ls-3.inp -92.315985245115897 OK ( 0.61 sec) H2O-32-xtb-ls-4.inp -92.315984055511166 OK ( 0.79 sec) H2O-32-xtb-ls-5.inp -92.315984901303736 OK ( 0.79 sec) H2O-32-xtb-ls-6.inp -92.315984055511166 OK ( 0.78 sec) H2O-32-xtb-ls-7.inp -92.315984880743031 OK ( 0.76 sec) H2O-32-xtb-ls-8.inp -92.315984904028070 OK ( 0.79 sec) H2O-xtb-tc2-1.inp -92.315984177974556 OK ( 0.83 sec) H2O-xtb-tc2-2.inp -92.315984177974840 OK ( 0.74 sec) H2O-32-xtb-trs4.inp -46.150675498716296 OK ( 0.45 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498716296 OK ( 0.48 sec) h2o_vib.inp 1465.664690 OK ( 1.77 sec) tmol.inp -41.908538858132438 OK ( 1.06 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/xTB/regtest-4 (24 of 256) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-elpa-2 (27 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-elpa-2 H2O-elpa-redistribute.inp -16.973327967225579 OK ( 0.50 sec) H2O-elpa-redistribute-forced.inp -16.973327967225579 OK ( 0.47 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-elpa-2 (27 of 256) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-cdft-5 (28 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 49.66 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-negf-fft (10 of 256) done in 51.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373265914 OK ( 8.04 sec) H2O-mp2-gpw-lr.inp -16.964068900743449 OK ( 4.82 sec) H2O-ri-mp2-lr.inp -16.861821881785847 OK ( 5.96 sec) H2O-ri-mp2-lr-mme.inp -16.856287095033295 OK ( 28.18 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-mp2-lr (7 of 256) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Pimd/regtest-1 (29 of 256) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Pimd/regtest-2 (30 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/xTB/regtest-3 NdF3.inp -16.30904020314353 OK ( 0.27 sec) h2o_rtp.inp -5.76549019125162 OK ( 6.62 sec) h2o_emd.inp -5.76683221361976 OK ( 3.49 sec) si8_wan.inp -14.36403406798007 OK ( 1.81 sec) si_kp.inp -14.75266668089126 OK ( 3.57 sec) tmol.inp -41.90853885813242 OK ( 1.03 sec) ch2o.inp -7.84456570305607 OK ( 0.36 sec) ch2o_print.inp -7.84456570305607 OK ( 0.43 sec) ch2o_cube.inp -7.84456570305607 OK ( 1.21 sec) ch2o_dens.inp -7.84456570305607 OK ( 1.65 sec) ch2o_loc.inp -13.55045387785802 OK ( 1.18 sec) ch2o_mos.inp -7.84456570305607 OK ( 0.85 sec) si_print.inp -14.75266668088227 OK ( 3.36 sec) si_band.inp -14.75266668088227 OK ( 2.59 sec) H2O-geo-pdos.inp -5.76984102059289 OK ( 0.36 sec) graphite-stm.inp -7.91352193418516 OK ( 6.43 sec) si_dos.inp -14.75266668088227 OK ( 2.72 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/xTB/regtest-3 (23 of 256) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-mp2-grad (31 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010512329 OK ( 1.11 sec) H2O-field-gopt-lsd.inp -5.76960970105321 OK ( 3.69 sec) H2O-field.inp - OK ( 8.22 sec) H2O-field-lsd.inp -5.76948986139990 OK ( 0.91 sec) HF-field.inp -5.62817044142932 OK ( 1.96 sec) HF-field-gopt.inp -5.66007154747065 OK ( 0.93 sec) HF-field-debug.inp - OK ( 10.80 sec) HF-dfilter-debug.inp - OK ( 5.59 sec) HF-dfield-gopt.inp -5.66113975866983 OK ( 2.43 sec) HF-dfield.inp -5.66099020967573 OK ( 0.92 sec) HF-dfield-debug.inp - OK ( 6.44 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.24 sec) HF-loc-field-gopt.inp -5.66976248357300 OK ( 1.09 sec) HF-loc-field-debug.inp - OK ( 1.27 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/xTB/regtest-2 (22 of 256) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-kp-2 (32 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102482 OK ( 1.04 sec) He2H-cdft-state-1a.inp 1.594524947125 OK ( 2.17 sec) He2H-cdft-state-1b.inp 0.515235783268 OK ( 4.18 sec) He2H-cdft-state-2a.inp 1.994632273689 OK ( 3.90 sec) He2H-cdft-state-2b.inp 1.852668458844 OK ( 1.98 sec) He2H-mixed-cdft-1.inp -6.84813719577094 OK ( 1.50 sec) He2H-mixed-cdft-2.inp -7.90368523981266 OK ( 1.51 sec) He2H-mixed-cdft-3.inp -5.78009324693283 OK ( 1.22 sec) He2H-mixed-cdft-4.inp -6.73674733834461 OK ( 6.38 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-cdft-5 (28 of 256) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-pao-2 (33 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 1.25 sec) ch2o_geo.inp -7.84652942485171 OK ( 0.41 sec) ch2o_lsd.inp -7.19650182424155 OK ( 1.99 sec) ch2o_smear.inp -7.19650182424155 OK ( 1.74 sec) tmol.inp -41.90853885813242 OK ( 0.91 sec) h2.inp -1.03458111733093 OK ( 0.43 sec) h2o-md.inp -185.14802701318166 OK ( 10.57 sec) h2o_str.inp -5.76547341028092 OK ( 4.18 sec) h2o-atprop.inp -185.16704903931213 OK ( 10.83 sec) h2o-atprop0.inp -187.45499307089003 OK ( 1.50 sec) si_geo.inp -14.55678348854957 OK ( 2.38 sec) si_kp.inp -14.75431646498811 OK ( 29.45 sec) h2o_dimer.inp -11.54506384130837 OK ( 1.44 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/xTB/regtest-1 (21 of 256) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-tddfpt-2 (34 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-almo-strong atomic-water.inp -33.939454719891778 OK ( 12.78 sec) bn.inp -50.599959228858140 OK ( 15.31 sec) BNH2-sheet.inp -13.641848381243717 OK ( 15.95 sec) FH-chain.strong.inp -98.638850796080732 OK ( 3.08 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-almo-strong (26 of 256) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-tddfpt-3 (35 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-debug-3 h2o_pbe0.inp 0.157066941182E+02 OK ( 40.99 sec) h2o_pbe0_admm.inp 0.159060491447E+02 OK ( 47.30 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-debug-3 (19 of 256) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-p-efield (36 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071196 OK ( 31.03 sec) ice.inp -46.31849039679943 OK ( 9.62 sec) ice2.inp -46.30633640977952 OK ( 22.12 sec) Ru_geo.inp -7.01246011345847 OK ( 16.99 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/xTB/regtest-5 (25 of 256) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-mp2-stress (37 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846815 OK ( 2.74 sec) He2-cdft-diag-1.inp -4.526329437291807 OK ( 3.08 sec) He2-cdft-diag-2.inp -4.526329530761161 OK ( 3.11 sec) He2-mixed-cdft-diag-1.inp 444.493157682006 OK ( 2.12 sec) He2-mixed-cdft-diag-2.inp 0.120864933677 OK ( 2.04 sec) He2-mixed-cdft-diag-3.inp 444.493471275983 OK ( 1.97 sec) He2-mixed-cdft-diag-5.inp 444.493471275983 OK ( 2.02 sec) He2-mixed-cdft-diag-6.inp 34.273313989931 OK ( 1.92 sec) He2-mixed-cdft-diag-7.inp 535.869873289154 OK ( 1.97 sec) He2-cdft-alphabeta-diag-1.inp -3.044689113189677 OK ( 2.67 sec) He2-cdft-alphabeta-diag-2.inp -3.044689418339982 OK ( 2.90 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790012965 OK ( 2.01 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520304 OK ( 17.26 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492488 OK ( 15.62 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075423908 OK ( 20.84 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550177183 OK ( 19.48 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401453 OK ( 10.36 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-cdft-diag (20 of 256) done in 122.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-ri-rpa (38 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636669E+00 OK ( 12.02 sec) h2o_polar.inp 0.164538039001E+02 OK ( 16.52 sec) h2o_pdip.inp 0.961018561809E+00 OK ( 8.54 sec) h2o_periodic.inp 0.139741440657E+02 OK ( 10.49 sec) h2o_gga.inp 0.163373158129E+02 OK ( 38.65 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 48.22 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-debug-1 (17 of 256) done in 138.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-kg (39 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596212970 OK ( 15.24 sec) hellium-pbe-4A.inp -4.96152027219960 OK ( 30.51 sec) hellium-pbe-5A.inp -4.96149931115660 OK ( 23.32 sec) ethylene-pbe-4A.inp -26.56120428551344 OK ( 19.23 sec) furane-pbe-4A.inp -80.83277822270711 OK ( 52.84 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-pod (16 of 256) done in 144.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-ec (40 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766973106034534 OK ( 10.89 sec) H2O_grad_gpw.inp -16.990049509892920 OK ( 10.35 sec) H2_H2_no_freeHFX.inp -2.307711033963852 OK ( 4.99 sec) O2_dyn.inp -31.519145469519415 OK ( 6.32 sec) O2_dyn_mme.inp 0.50585916 OK ( 13.26 sec) CH_dyn_screen.inp -5.700371305153637 OK ( 7.96 sec) MOM_MP2_geoopt.inp -13.969020179409716 OK ( 9.04 sec) H2O_MD_mme.inp -17.056807611794603 OK ( 14.31 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-mp2-grad (31 of 256) done in 82.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-xastdp Ne-LDA-extRI_XAS.inp 833.277232 OK ( 36.52 sec) Ne-LDA-e_range.inp 829.640328 OK ( 2.12 sec) H2O-B3LYP-full.inp 519.570612 OK ( 9.22 sec) H2O-B3LYP-full-restart.inp - OK ( 1.49 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 11.42 sec) Ne-pbc-shortrange.inp 890.494623 OK ( 4.20 sec) Ne-pbc-shortrange-metric.inp 890.495800 OK ( 4.96 sec) Ne-pbc-truncated.inp 890.773794 OK ( 5.07 sec) Ne-pbc-truncated-metric.inp 890.780820 OK ( 6.19 sec) SiH4-PBE0-admm-pseudo.inp 146.188189 OK ( 24.28 sec) CH3-PBE-uks.inp 265.243216 OK ( 25.45 sec) Ar-HF-2p-SOC-rcs.inp 261.348884 OK ( 4.74 sec) Ar-HF-2p-SOC-os.inp 261.347343 OK ( 5.49 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-xastdp (8 of 256) done in 148.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-gpw-8 (42 of 256) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-gpw-4 (41 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.182932E+00 OK ( 16.98 sec) ch2o_t2.inp 0.241502E+00 OK ( 23.57 sec) ch2o_t3.inp 0.183087E+00 OK ( 12.20 sec) ch2o_t4.inp 0.241502E+00 OK ( 8.47 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-tddfpt-3 (35 of 256) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-gpw-2-3 (43 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-debug-2 h2o_lri.inp 0.216331298471E+02 OK ( 41.55 sec) h2o_pade_fd.inp 0.164539007391E+02 OK ( 41.04 sec) h2o_hfx.inp 0.155040875037E+02 OK ( 14.61 sec) h2o_hfx_admm.inp 0.151709407272E+02 OK ( 56.50 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-debug-2 (18 of 256) done in 157.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-sccs-3 (44 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-mp2-stress H2O_stress_an.inp -6.50933126E+00 OK ( 7.40 sec) H2O_stress_numdiag_mme.inp 7.69739707E-02 OK ( 8.12 sec) H2_stress_num.inp -3.92969741E+00 OK ( 8.40 sec) H2_stress_num_mme.inp -1.10026734E+00 OK ( 6.40 sec) CH3_stress_an.inp 1.66383004E+01 OK ( 9.80 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-mp2-stress (37 of 256) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-gpw-5 (45 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.34857884918437 OK ( 13.34 sec) CH3-BP-MO_NO_DIAG.inp -7.34857884918439 OK ( 14.32 sec) CH3-BP-CAUCHY.inp -7.34857884918436 OK ( 14.15 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244367959403 OK ( 8.05 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.50560527586196 OK ( 12.98 sec) H2O-ADMMP-OPTX.inp -16.84585714177485 OK ( 3.79 sec) O2-triplet-ADMMS.inp -31.32005439216998 OK ( 32.47 sec) MD-1.inp -8.05212222318290 OK ( 28.69 sec) H2-geo-ALL.inp -1.15504228285378 OK ( 15.87 sec) MD-2-ALL.inp -8.05318571872187 OK ( 22.72 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-admm-gapw (3 of 256) done in 172.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-hfx (46 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665379895255 OK ( 15.02 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667238890012 OK ( 18.62 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-sccs-3 (44 of 256) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-hfx-2 (47 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759380189 OK ( 1.23 sec) H2O-sl.inp -16.68704759380182 OK ( 1.85 sec) H2O-lsd-c.inp -16.68704759380189 OK ( 1.35 sec) H2O-lsd-sl.inp -16.68704759380181 OK ( 1.93 sec) H2O-lsd-c_ic.inp -16.68704759380189 OK ( 1.35 sec) H2O-lsd-sl_ic.inp -16.68704759380181 OK ( 2.07 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-hfx-2 (47 of 256) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-7-1 (48 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221376179 OK ( 8.48 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849244307 OK ( 7.33 sec) RI_RPA_CH3.inp -7.415612316023346 OK ( 10.18 sec) RI_RPA_H2O_SYRK.inp -17.145691221376179 OK ( 8.34 sec) RI_RPA_minimax_H_atom.inp -0.510122901484683 OK ( 4.00 sec) RI_RPA_H2O_minimax.inp -17.145691263471377 OK ( 8.03 sec) RI_RPA_H2O_PBE0.inp -17.122863632433706 OK ( 8.83 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055721 OK ( 11.42 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463745519 OK ( 4.77 sec) RI_RPA_H2O_svd.inp -17.145632690184982 OK ( 8.00 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315844367 OK ( 7.08 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-ri-rpa (38 of 256) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-mom-2 (49 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-kg H2_MD.inp -3.154884544010828 OK ( 16.16 sec) H2_MD-2.inp -3.154887409350017 OK ( 13.05 sec) H2_MD-3.inp -2.128219667685898 OK ( 8.71 sec) H2-libxc.inp -3.045352311648392 OK ( 0.84 sec) H2-libxc-ot.inp -3.045352311439549 OK ( 2.78 sec) H2-libxc-diag.inp -3.045352311652289 OK ( 1.60 sec) geo-phase-1.inp -2.229629395281497 OK ( 19.57 sec) geo-phase-2.inp - OK ( 0.17 sec) H2_KG-1.inp -3.085715086489011 OK ( 1.00 sec) H2_KG-2.inp -3.226998199217005 OK ( 4.33 sec) H2_H2O-xcLC.inp -18.143825547885847 OK ( 1.37 sec) H2_H2O-xcLLP.inp -18.143534964747044 OK ( 1.37 sec) H2_H2O-xcPW86.inp -18.143043340247033 OK ( 1.28 sec) H2_H2O-xcPW91.inp -18.142668216945410 OK ( 1.44 sec) H2_H2O-xcT92.inp -18.143724634599991 OK ( 1.40 sec) H2_H2O_ks.inp -18.130229622911155 OK ( 3.48 sec) H2_H2O_lsks.inp -18.130225854904936 OK ( 2.52 sec) H2-none.inp -3.359680080244360 OK ( 2.24 sec) H2_H2O-vdW.inp -18.149003390914352 OK ( 1.47 sec) H2_H2O-lri.inp 0.00011458 OK ( 6.72 sec) H2_H2O-kglri.inp -18.315742998119060 OK ( 7.16 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-kg (39 of 256) done in 108.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-gw (50 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.132381007387615 OK ( 1.53 sec) H2_H2O_ec.inp -18.464108628166414 OK ( 3.83 sec) H2_H2O_ecprim.inp -18.407102543305761 OK ( 2.86 sec) 2H2O_ecmao.inp -34.083890171064461 OK ( 12.42 sec) 2H2O_ecmao2.inp -34.502458683326843 OK ( 63.64 sec) H2O_ec.inp -17.262953794246055 OK ( 2.43 sec) HF_ec_dipole.inp -24.891706036835412 OK ( 6.78 sec) HF_ec_field.inp -24.890870603139547 OK ( 7.02 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-ec (40 of 256) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-rel (51 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812326309 OK ( 1.94 sec) H2O_pao_exp.inp -17.202700832965462 OK ( 9.06 sec) H2O_pao_fock.inp -17.202700809205865 OK ( 19.49 sec) H2O_pao_rotinv.inp -17.202692126959363 OK ( 44.39 sec) H2O_pao_eq_prim.inp -17.202700829851942 OK ( 0.86 sec) H2O_pao_gth.inp -17.202684748183334 OK ( 19.98 sec) H2O_pao_exp_cluster.inp -17.202700830164318 OK ( 1.02 sec) H2O_pao_exp_cluster_sp.inp -17.202700194254732 OK ( 0.92 sec) H2O_pao_exp_sp.inp -17.202699844392349 OK ( 0.84 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 19.55 sec) H2O_pao_exp_hybrid.inp -17.202700830084268 OK ( 3.90 sec) H2O_pao_fock_hybrid.inp -17.202700806798724 OK ( 5.99 sec) H2O_pao_rotinv_hybrid.inp -17.202694073985761 OK ( 16.09 sec) H2O_pao_gth_hybrid.inp -17.202681595944739 OK ( 2.42 sec) H2O_ref2.inp -17.202822380853696 OK ( 1.86 sec) H2O_pao_rotinv_restart.inp -17.202811347243220 OK ( 1.70 sec) H2O_pao_check_grad.inp - OK ( 10.16 sec) H2O_pao_mixing.inp -17.204697953022368 OK ( 15.97 sec) H2O_pao_minimal.inp -17.140031230468161 OK ( 2.26 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-pao-2 (33 of 256) done in 188.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-admm-qps (52 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420861096 OK ( 2.69 sec) H2O-field-gopt-lsd.inp -16.84348812829997 OK ( 4.80 sec) H2O-field.inp -15.90320150373302 OK ( 0.80 sec) H2O-field-lsd.inp -15.92914916395203 OK ( 1.33 sec) HF-field.inp -24.70767796237108 OK ( 5.96 sec) HF-field-gopt.inp -24.70292863028875 OK ( 16.09 sec) HF-field-debug.inp - OK ( 29.06 sec) HF-dfilter-debug.inp - OK ( 17.45 sec) HF-dfield-gopt.inp -24.70417205608729 OK ( 11.85 sec) HF-dfield.inp -24.70404339826409 OK ( 5.91 sec) HF-dfield-debug.inp - OK ( 28.95 sec) HF-loc-field.inp -24.70412191165738 OK ( 6.22 sec) HF-loc-field-gopt.inp -24.72100063320903 OK ( 18.62 sec) HF-loc-field-debug.inp - OK ( 13.58 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-p-efield (36 of 256) done in 170.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-sccs-1 (53 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.85329 OK ( 25.47 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21230 OK ( 25.04 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.90427 OK ( 35.17 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.18878 OK ( 27.06 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87145 OK ( 29.38 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.87063 OK ( 23.77 sec) no_pbe_uks_d_tddfpt.inp 0.27363 OK ( 19.10 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-tddfpt-2 (34 of 256) done in 190.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-kp-1 (54 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764182 OK ( 4.56 sec) hcn_ts_r.inp 0.0841824082 OK ( 4.63 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 4.04 sec) hcn_ts_fix_e.inp -0.0641025119 OK ( 9.45 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 9.42 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 9.44 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 9.73 sec) hcn_md.inp -16.50121471893107 OK ( 5.66 sec) hcn_meta_coord.inp -16.65113632018281 OK ( 6.41 sec) hcn_meta_chaincoord.inp -16.64019903523855 OK ( 6.22 sec) hcn_meta_chaincoord_kind.inp -16.64019903523855 OK ( 6.43 sec) H2O_meta_pop.inp -17.15519747537079 OK ( 5.57 sec) H2O_meta_langevin.inp -17.16840588568195 OK ( 7.81 sec) Au13ico_mtd.inp -433.32355790137524 OK ( 15.55 sec) Au12_rmsd_AB_mtd.inp -397.79481882167943 OK ( 11.38 sec) Au12_rmsd_A_mtd.inp -397.77606915974445 OK ( 11.39 sec) H2O-tpss_lsd.inp -34.34058398102033 OK ( 7.36 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-gpw-2-3 (43 of 256) done in 144.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-kp-3 (55 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300646947 OK ( 4.76 sec) si8_kerker.inp -31.15224294850919 OK ( 4.64 sec) si8_pulay.inp -31.16058546016074 OK ( 4.63 sec) si8_broy.inp -31.14863007616837 OK ( 4.84 sec) si8_pulay_md.inp -31.16148751725104 OK ( 18.33 sec) si8_pulay_skip.inp -31.16145405088853 OK ( 8.66 sec) si8_pulay_reduce.inp -31.16058546016038 OK ( 4.71 sec) si8_pulay_restore.inp -31.16058546016074 OK ( 4.68 sec) si8_pulay_inverse.inp -31.16058546016079 OK ( 4.43 sec) si8_pulay_inv_dbcsr.inp -31.16058546015580 OK ( 4.82 sec) si8_pulay_off.inp -33.01431207828864 OK ( 4.79 sec) si8_pmix_nosmear_mocubes.inp -31.18760296982245 OK ( 4.76 sec) si8_pulay_mocubes.inp -31.16058546016074 OK ( 4.88 sec) si7c_kerker_test4.inp -32.89092890918084 OK ( 5.79 sec) si7c_kerker_test4_nopmix.inp -32.96309487108207 OK ( 5.61 sec) si7c_pulay_gapw.inp -32.83710556023753 OK ( 7.24 sec) si7c_broy_gapw.inp -32.76991775855265 OK ( 8.36 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474205778 OK ( 9.80 sec) si7c_broy_gapw_a04_restart.inp -32.70494373736452 OK ( 1.99 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168871439 OK ( 9.90 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-gpw-5 (45 of 256) done in 138.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-slab (56 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636360952962 OK ( 30.18 sec) H2O_H2_pbe_mp2.inp -18.317851232513483 OK ( 29.32 sec) H2O_H2_pbe_rpa_restart.inp -18.361086664745489 OK ( 7.88 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805908621 OK ( 55.70 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711919 OK ( 8.69 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558189 OK ( 8.76 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244877 OK ( 17.07 sec) H2O_H2_pbe_grid.inp -18.324624974105536 OK ( 26.21 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387295 OK ( 7.50 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378215 OK ( 6.88 sec) H_H_given_embed.inp -0.490806789474798 OK ( 2.42 sec) H2O_H2_pbe_baerends_uks.inp -18.324676017164865 OK ( 49.95 sec) H2O_H2_pbe_FAB.inp -18.382658542703851 OK ( 45.57 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-embed (15 of 256) done in 303.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/ATOM/regtest-pseudo (57 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089178 OK ( 2.25 sec) H2O-hfx-2.inp -75.88215405089178 OK ( 2.42 sec) H2O-hfx-3.inp -75.90339016479471 OK ( 2.22 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 5.84 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 5.75 sec) H2O_pw.inp -3.7204188635 OK ( 3.88 sec) 4H2O-disk.inp -301.75610704462457 OK ( 6.85 sec) 4H2O-mix-disk-ram.inp -301.75610704462457 OK ( 7.13 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704462457 OK ( 15.50 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 14.96 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 9.73 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 10.11 sec) H2O-hfx-atprop.inp -16.95511512921174 OK ( 2.10 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 8.49 sec) H2O-hfx-ls-rtp.inp -16.83980778496523 OK ( 4.41 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496523 OK ( 4.37 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 7.88 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 9.37 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-hfx (46 of 256) done in 132.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913258754 OK ( 15.29 sec) H2O_sccs_td_cd5_fg.inp -17.23638536454363 OK ( 19.52 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-sccs-1 (53 of 256) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/DFTB/regtest-scc-2 (59 of 256) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/DFTB/regtest-scc (58 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28412117 OK ( 0.58 sec) si8_broy_stm.inp -30.92831595105477 OK ( 4.40 sec) si8_broy_wc.inp 1902.3466917699 OK ( 3.21 sec) si8_broy_wc_crazy.inp 149.4750128521 OK ( 4.20 sec) si8_broy_wc_crazy_ene.inp 154.1072048901 OK ( 4.16 sec) si8_broy_dav_t300.inp -30.97124289402760 OK ( 4.72 sec) si8_broy_dav_t300_r.inp -31.06536104800022 OK ( 7.09 sec) si8_broy_dav_t5000_r.inp -31.15851464194312 OK ( 5.08 sec) si8_broy_dav_t300_lsd.inp -30.97300207092903 OK ( 9.08 sec) si8_broy_std_md.inp -31.06548770704131 OK ( 12.15 sec) si8_broy_dav_md.inp -31.07283550679323 OK ( 12.56 sec) si8_broy_davsparse_md.inp -31.06607603272767 OK ( 12.02 sec) si8_broy_ch.inp -30.95911274380948 OK ( 9.59 sec) mao_1.inp -34.30168601781988 OK ( 12.64 sec) mao_2.inp -34.30168601781988 OK ( 12.44 sec) mao_3.inp -34.30168601781988 OK ( 12.85 sec) mao_4.inp -16.76483187199730 OK ( 13.81 sec) mao_5.inp -17.15424637319669 OK ( 3.72 sec) local_energy.inp -34.30165995964956 OK ( 4.79 sec) local_stress.inp -31.06560242710604 OK ( 15.21 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-gpw-8 (42 of 256) done in 175.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092142638413158 OK ( 9.05 sec) G0W0_H2O_PBE_ev_sc.inp -17.052375554318161 OK ( 9.19 sec) G0W0_OH_PBE_ev_sc.inp -16.414924714795600 OK ( 10.38 sec) G0W0_H2O_PBE_ev_sc_RI_HFX.inp -13.112415607628353 OK ( 8.80 sec) G0W0_H2O_PBE_periodic.inp -17.143194694023126 OK ( 12.22 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 8.23 sec) G0W0_OH_PBE_ev_sc_svd.inp -16.414906390711401 OK ( 10.29 sec) G0W0_H2O_PBE_ev_sc_RI_HFX_svd.inp -13.112371113823736 OK ( 8.58 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-gw (50 of 256) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-gpw-3 (60 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190562E-003 OK ( 44.79 sec) water-micro-helium-therminit.inp 1.0713749938279218E-003 OK ( 45.84 sec) w512_pint_nose.inp 9.5780711530210212 OK ( 2.41 sec) w512_pint_gle.inp -3.5646497002020774 OK ( 3.63 sec) w512_pint_pile.inp 3.1079980573539614 OK ( 4.39 sec) w512_pint_piglet.inp 218.99114652708909 OK ( 31.21 sec) w512_pint_qtb_fp0.inp 3.1097152626523572 OK ( 5.22 sec) w512_pint_qtb_fp1.inp 3.1102704018032394 OK ( 5.67 sec) w512_pint_qtb_fp1-1.restart 8.5170440538048169 OK ( 6.29 sec) centroid_velocity_init.inp 0.32999751991202325 OK ( 0.50 sec) he32_density.inp -2.1415575929544138E-005 OK ( 4.62 sec) he32_only_worm.inp 3.2848032583585626E-004 OK ( 29.04 sec) he32_only_worm_restart.inp 3.1056893819001900E-004 OK ( 11.70 sec) water-in-helium-worm.inp -4.2435303435780906E-004 OK ( 29.06 sec) water-in-helium-striding.inp 9.2149634888323367E-002 OK ( 28.84 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Pimd/regtest-2 (30 of 256) done in 280.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-gpw-1 (62 of 256) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-ot (61 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-kp-3 cc1.inp -45.38964266770494 OK ( 37.49 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-kp-3 (55 of 256) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-ps-implicit-2-1 (63 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535885577 OK ( 1.22 sec) H2O-6.inp -17.14603641576939 OK ( 0.52 sec) H2-geo-1.inp -0.58531808517323 OK ( 0.81 sec) H2-geo-2.inp -1.12365243716354 OK ( 2.53 sec) H2-geo-3.inp -1.12364549811055 OK ( 2.12 sec) H2-geo-4.inp -1.09108573590439 OK ( 5.82 sec) H2-geo-5.inp -1.15154865140785 OK ( 17.13 sec) Cu.inp -64.51883502592329 OK ( 1.32 sec) H2O-debug-1.inp -8.12084591824419 OK ( 2.64 sec) H2O-debug-2.inp -16.00183627256370 OK ( 1.39 sec) H2O-debug-3.inp -15.74262975087415 OK ( 0.93 sec) H2O-debug-4.inp -15.74262975087415 OK ( 1.11 sec) H2O-debug-5.inp -0.535129866059E+00 OK ( 6.38 sec) H2O-debug-6.inp -0.535125994114E+00 OK ( 13.87 sec) H2O-debug-7.inp -34.01122049553677 OK ( 11.75 sec) C2H4-meta.inp -14.34735860769279 OK ( 1.11 sec) test-pdb.inp -115.77996962493067 OK ( 3.71 sec) H2O+SC.inp - OK ( 2.27 sec) spin_restraint.inp -4.63868802466935 OK ( 2.90 sec) H2O-meta_g.inp -17.16168353864566 OK ( 5.07 sec) H2O-meta_hydro.inp -77.65379785725676 OK ( 4.63 sec) H2O-7.inp -17.14737299477586 OK ( 1.95 sec) H2O_wavelet_free.inp -16.59417144697735 OK ( 1.40 sec) H2O_wavelet_free2.inp -16.58217277102578 OK ( 1.40 sec) H2O_wavelet_XZ.inp -16.58705134777257 OK ( 1.25 sec) NO2-EFG-1.inp 0.2895206349772650E+00 OK ( 1.21 sec) H2O-8.inp -16.99998002341024 OK ( 1.16 sec) H2O-9.inp -17.16151288983609 OK ( 7.05 sec) H.inp -0.40345508311902 OK ( 1.04 sec) basis_none_1.inp -17.10569678703766 OK ( 14.30 sec) basis_none_2.inp -17.11076726662866 OK ( 11.25 sec) cell-1.inp -21.0495583581 OK ( 1.03 sec) cell-2.inp -21.0496558677 OK ( 0.89 sec) He3_multi_ddapc.inp -7.33496694428035 OK ( 1.53 sec) N.inp -9.66927782045851 OK ( 0.74 sec) N_notfixedMM.inp -9.66080047890003 OK ( 0.80 sec) h2o-otdiag.inp -17.09951347001707 OK ( 2.26 sec) h2o-diag.inp -16.10105776220370 OK ( 0.52 sec) h2o-diag-sub.inp -17.10796281400149 OK ( 1.04 sec) h2o-otdiag-lsd.inp -12.43939517292092 OK ( 2.73 sec) H2O-extpot.inp -17.140002715561561 OK ( 5.16 sec) H-extpot.inp 0.367583149161544 OK ( 1.67 sec) H2O-analytic_vee.inp -17.165089831978865 OK ( 7.17 sec) H2O-read_cube.inp -17.165069594465511 OK ( 3.29 sec) 2H2O_meta_welltemp.inp -34.16302155141445 OK ( 3.44 sec) ND3_meta_welltemp.inp -11.80921591725915 OK ( 1.86 sec) H2O-gapw.inp -17.13880431623735 OK ( 2.43 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-gpw-4 (41 of 256) done in 190.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-rtp-3 (64 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 1.89 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 2.29 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 2.01 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 2.89 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 2.87 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 2.14 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 2.17 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 2.14 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.18 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.33 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.32 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 0.92 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.21 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 0.89 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 0.93 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 0.98 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 2.06 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 2.12 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 2.46 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 2.17 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 2.33 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 2.27 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 3.31 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 2.03 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 2.12 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 2.07 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 2.12 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 2.10 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 2.15 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 2.36 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 2.44 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 2.27 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 2.26 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 2.34 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 2.38 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 4.73 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 4.70 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 5.13 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 5.07 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 3.83 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 9.06 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 3.53 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 3.64 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 1.66 sec) UO2-4x4x4-core-shell-debug.inp 0.0000024837 OK ( 1.80 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 1.51 sec) UO2-4x4x4-autofit.inp -948.240950199941381 OK ( 1.91 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.29 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.44 sec) UO2-2x2x2-coord-0.inp -77.461096471996356 OK ( 0.26 sec) UO2-2x2x2-coord-1.inp -77.461096471996356 OK ( 0.30 sec) UO2-2x2x2-coord-2.inp -77.461096471996385 OK ( 0.32 sec) UO2-2x2x2-coord-3.inp -77.461096471996242 OK ( 0.32 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482422874 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-7-1 (48 of 256) done in 141.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-dft-vdw-corr-3 (65 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 52.10 sec) Ar_2.inp -1055.79170847233740 OK ( 4.16 sec) Ar_3.inp -1055.30526447110992 OK ( 4.25 sec) Al_1_4.inp -8.27931596226326 OK ( 31.31 sec) H_sym.inp - OK ( 1.51 sec) cc1.inp -45.64761389790404 OK ( 37.60 sec) cc2.inp -46.03625569798452 OK ( 39.51 sec) C_bs.inp -11.26359819449280 OK ( 3.89 sec) C_band1.inp -45.08915810859658 OK ( 12.50 sec) C_band2.inp -45.08915810859658 OK ( 12.76 sec) C_band3.inp -45.08903830930091 OK ( 17.45 sec) ccn1.inp 12.8455 OK ( 12.55 sec) ccn2.inp 12.8456 OK ( 17.50 sec) ccn3.inp 3.7586 OK ( 6.33 sec) ccn4.inp 3.7586 OK ( 8.67 sec) cc2_lri.inp -55.63725190958107 OK ( 21.06 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-kp-2 (32 of 256) done in 291.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718063E-002 OK ( 0.16 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629521E-002 OK ( 0.24 sec) h2o_pint_qs_nve.inp -17.137404051108660 OK ( 7.89 sec) h2o_pint_qs_nose.inp -17.129537082523928 OK ( 7.73 sec) h2o_pint_qs_nose_restart.inp -17.129536882957876 OK ( 8.27 sec) h2o_pint_exact_harm.inp 2.8542777100474888E-003 OK ( 0.16 sec) h2o_pint_rpmd.inp 1.1503487725277883E-002 OK ( 0.18 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.17 sec) h2o_pint_constraints_exact.inp 2.8127812079331727E-003 OK ( 0.18 sec) he32_only.inp -2.1415575929544138E-005 OK ( 49.27 sec) he32_only_restart.inp -1.4377236656991880E-005 OK ( 47.26 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 50.07 sec) water-in-helium-restart.inp 1.0716120146125484E-003 OK ( 46.81 sec) water-in-helium-lastforce.inp 1.0708166830830854E-003 OK ( 47.71 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Pimd/regtest-1 (29 of 256) done in 308.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-hfx-block (67 of 256) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-opt (66 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24953726498479 OK ( 20.89 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94460291504248 OK ( 22.30 sec) h2o_pbe0_admm-none_mom_s2.inp -16.85700206144973 OK ( 27.55 sec) h2o_pbe0_admm-none_t1.inp -16.95601021348503 OK ( 36.60 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87732775152199 OK ( 30.50 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-mom-2 (49 of 256) done in 141.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-ls-rtp (68 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083291517 OK ( 10.67 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083157077 OK ( 30.77 sec) H2O-ADMMP-OPTX.inp -16.85527517093383 OK ( 2.68 sec) H2O-ADMMS.inp -16.85334183947310 OK ( 3.99 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905328 OK ( 26.48 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257221 OK ( 33.59 sec) O2-triplett-ADMMS.inp -31.21968910690748 OK ( 7.33 sec) H2O-ADMMS-OPTX.inp -16.85655784132824 OK ( 3.37 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-admm-qps (52 of 256) done in 123.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QMMM/SE/regtest-force-mixing (69 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732554 OK ( 0.32 sec) ch2o-2.inp -5.75087368892707 OK ( 0.17 sec) ch2o-3.inp -5.75463060809440 OK ( 0.48 sec) H+.inp 0.23499952945092 OK ( 0.83 sec) ch2o-4.inp -5.75087369849490 OK ( 0.38 sec) ch2o-5.inp -5.75463063389098 OK ( 1.15 sec) ch2o.inp -5.75087391751537 OK ( 0.17 sec) ch2o-r.inp -5.75087391754637 OK ( 0.15 sec) ch2o-p.inp -5.75087391754637 OK ( 0.22 sec) co.inp -5.04980895105759 OK ( 0.14 sec) h2o-1.inp -130.55701160134802 OK ( 2.29 sec) h2o-2.inp -130.54671457543006 OK ( 1.65 sec) h2o-3.inp -130.53135445145830 OK ( 1.88 sec) h2o-4.inp -130.55701202522695 OK ( 2.16 sec) h2o.inp -130.41378131485655 OK ( 0.94 sec) h2o_hb_corr.inp -12.22019537999130 OK ( 2.13 sec) ch2o-ot1.inp -5.75817760657271 OK ( 0.23 sec) ch2o-ot2.inp -5.60300975790436 OK ( 0.19 sec) ch2o-ot3.inp -5.74238713882780 OK ( 0.23 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.20 sec) ch2o-ot6.inp -5.72519022607779 OK ( 0.18 sec) h2o-5.inp -130.55701160134802 OK ( 2.57 sec) test-lsd.inp -5.75878702495211 OK ( 0.83 sec) fa_atprop.inp -5.75463073188987 OK ( 0.34 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.15 sec) h2o_atprop.inp -130.55609411129305 OK ( 6.38 sec) h2o_md.inp -130.43511524968500 OK ( 4.05 sec) h2o_emd.inp -4.06522754234820 OK ( 2.45 sec) h2o_rtp.inp -4.06552855730937 OK ( 1.04 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 3.19 sec) h2o_hb_corr_1.inp -12.22019537999130 OK ( 2.12 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 2.04 sec) h2o_disp1.inp -130.41378131485655 OK ( 1.28 sec) h2o_disp2.inp -130.75835613183929 OK ( 1.35 sec) h2o_disp3.inp -130.76542984866686 OK ( 5.57 sec) h2o-6.inp -131.25337252595799 OK ( 4.96 sec) h2o-7.inp -131.26536755467674 OK ( 7.21 sec) h2o-atprop1.inp -130.77763634728416 OK ( 7.65 sec) h2o-atprop2.inp -131.68099550861828 OK ( 7.86 sec) h2o-atprop3.inp -131.33465894123020 OK ( 4.79 sec) c_kp1.inp -13.76936383448731 OK ( 8.13 sec) c_kp2.inp -13.76786043591555 OK ( 6.28 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/DFTB/regtest-scc (58 of 256) done in 116.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954555 OK ( 0.92 sec) base2.inp -4.08611630192435 OK ( 5.27 sec) base3.inp -4.08519715577319 OK ( 10.00 sec) str1.inp -4.08612900850098 OK ( 8.46 sec) str2.inp -32.67544573650540 OK ( 46.44 sec) str3.inp -4.08521550626912 OK ( 43.59 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/DFTB/regtest-scc-2 (59 of 256) done in 118.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-xc (70 of 256) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-hfx-wfn-fitting (71 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105673131 OK ( 38.93 sec) H2plus2_implicit_md.inp -0.480570779543834 OK ( 27.95 sec) Hplus_dbl_cstr_md.inp -0.240556884150053 OK ( 15.26 sec) H2O_dbl_cstr_otcg.inp -17.21985837788912 OK ( 16.67 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-ps-implicit-2-1 (63 of 256) done in 102.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-tddfpt (72 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-gpw-1 Ar.inp -21.04944232945007 OK ( 0.86 sec) NO2_lsd.inp -41.80953286582599 OK ( 2.67 sec) Ar-2.inp -21.04944232945006 OK ( 0.93 sec) Ar-3.inp -21.04610871679238 OK ( 0.58 sec) H2O_tddfpt.inp - OK ( 3.45 sec) H2O-tddfpt-saop.inp -17.25120086999038 OK ( 7.71 sec) Ar-4.inp -21.02354170107186 OK ( 1.60 sec) Ar-5.inp -20.99356122928001 OK ( 0.83 sec) pyridine.inp -57.88808977114640 OK ( 1.80 sec) Ar-12.inp -20.98454527375586 OK ( 0.25 sec) Ar-6.inp -63.10192148105189 OK ( 0.55 sec) Ar-7.inp -63.10192148105187 OK ( 0.56 sec) Ar-8.inp -63.10192148105188 OK ( 0.56 sec) Ar-9.inp -63.29915444324064 OK ( 0.94 sec) Ar-10.inp -63.29916456439325 OK ( 0.81 sec) Ar-11.inp -63.29916456439325 OK ( 0.79 sec) Ar-13.inp -21.19887771998747 OK ( 2.02 sec) K2.inp -0.37652979291129 OK ( 1.53 sec) H2.inp -1.06345574964568 OK ( 0.38 sec) H2O-geoopt.inp -17.15265558923487 OK ( 1.94 sec) H2O-fixed.inp -17.15247383311388 OK ( 1.89 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.57 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.63 sec) H2-inpp.inp - OK ( 0.51 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.61 sec) core_pp_1.inp -17.06757316657722 OK ( 0.35 sec) core_pp_2.inp -16.52445511125475 OK ( 0.57 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.15 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.61 sec) Ar-fine-1.inp -21.10344502369165 OK ( 0.41 sec) H2O-none.inp -17.64549062021284 OK ( 0.49 sec) H2O-noheader.inp -17.64549062021284 OK ( 0.40 sec) h4.t1.inp -2.09271001057167 OK ( 0.45 sec) h4.t2.inp -1.16908577342979 OK ( 0.52 sec) h4.t3.inp -2.02728809228231 OK ( 0.54 sec) h4.t4.inp 2.20545334176723 OK ( 0.53 sec) h4.t5.inp -2.09271001057167 OK ( 0.47 sec) h2.t1.inp -1.13667556231480 OK ( 5.16 sec) h2.t2.inp -1.13667556231480 OK ( 4.97 sec) Li2-0-SCF-PBE.inp -3.49794779473778 OK ( 24.13 sec) Li2-1-nSCF-EV.inp -3.56444711606907 OK ( 0.90 sec) Li2-2-nSCF-EV93.inp -3.88603502173859 OK ( 0.87 sec) Li2-3-nSCF-EV93.inp 0.054495957291 OK ( 0.96 sec) Li2-4-nSCF-EV93.inp -0.128988862489 OK ( 0.96 sec) Ne_debug.inp -34.33457110273914 OK ( 3.38 sec) ghost_md.inp 0.00000000000000 OK ( 2.43 sec) hf.inp -19.51410572379618 OK ( 0.37 sec) He_PBE.inp -1.14398524502663 OK ( 1.19 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-gpw-1 (62 of 256) done in 108.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-tddfpt-stda (73 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-gpw-3 H+.inp 0.01842623370778 OK ( 0.74 sec) H+.TI.inp 0.01842623370778 OK ( 0.71 sec) He2H-.inp -0.64219584186817 OK ( 0.57 sec) H+-bloechl.inp 0.01842328533385 OK ( 0.46 sec) He2H-bloechl-md.inp -0.53855807719588 OK ( 1.00 sec) He2H-bloechl.inp -0.33998448719933 OK ( 0.53 sec) H2O-bloechl.inp -17.15579833538236 OK ( 3.18 sec) H2O-bloechl-Spl.inp -17.15578542659976 OK ( 3.19 sec) H2O-bloechl-restraint.inp -17.14839328274498 OK ( 3.66 sec) CN.inp 0.751382 OK ( 0.74 sec) rsgrid-dist-1.inp -1.71460240870923 OK ( 3.12 sec) 2H2O_bsse.inp -0.000221 OK ( 1.85 sec) 2H2O_bsse_r.inp -0.000221 OK ( 1.25 sec) 3H2O_bsse.inp -1.271091 OK ( 4.01 sec) 3H2O_bsse_multi_LIST.inp -1.271091 OK ( 3.93 sec) OH-H2O-bsse.inp -0.112213 OK ( 6.93 sec) H2O-langevin-1.inp -17.14549194477159 OK ( 1.22 sec) H2O-langevin-2.inp -17.14566019283183 OK ( 0.87 sec) H2O-ref-1.inp -17.14023455321826 OK ( 1.44 sec) H2O-ref-2.inp -17.14023455852142 OK ( 0.85 sec) H2O-ata.inp -17.14619627301290 OK ( 1.04 sec) CN-lowdin.inp 1.000000 OK ( 0.67 sec) H-ROKS.inp -0.47437344090953 OK ( 0.84 sec) N-ROKS.inp -9.72861898224369 OK ( 0.99 sec) O2-ROKS.inp -31.86289250210089 OK ( 3.55 sec) H+solv1.inp -0.10460403923641 OK ( 2.32 sec) H2O-solv.inp -14.76967241572267 OK ( 2.34 sec) H2O-solv2.inp -14.76967241572267 OK ( 2.48 sec) H2O-xc_none.inp -13.34544335665429 OK ( 1.83 sec) dynamics.inp -15.53408184175846 OK ( 0.60 sec) CH3OH.inp - OK ( 0.69 sec) rsgrid-dist-2.inp -17.15330028497963 OK ( 2.44 sec) rsgrid-dist-3.inp -16.47649111001186 OK ( 2.29 sec) dynamics-2.inp -17.19699427513457 OK ( 2.97 sec) ghost_overlap.inp -17.10554013166120 OK ( 1.91 sec) ghost_overlap_vdw.inp -17.10561530236849 OK ( 1.88 sec) NO2-mulliken.inp 1.000000 OK ( 3.15 sec) NO2-lowdin.inp 1.000000 OK ( 3.13 sec) O2-UKS-GPW-relax_multip.inp -31.86509210046758 OK ( 0.98 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069235403 OK ( 6.69 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209571111 OK ( 14.45 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-gpw-3 (60 of 256) done in 117.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-libxc (74 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-ot C2H4-init.inp -12.67942274233262 OK ( 0.53 sec) C2H4.inp -13.40449179372097 OK ( 2.42 sec) He2_ddapc_constraint.inp -5.12409717641068 OK ( 2.59 sec) He2_ddapc_constraint-2.inp -45.93931323358473 OK ( 2.75 sec) He2_ddapc_constraint-3.inp -6.83736408104002 OK ( 3.34 sec) He2_none.inp -5.14307655580282 OK ( 1.28 sec) He2_none_full_all.inp -5.14633419449013 OK ( 3.03 sec) He2_none_full_single.inp -5.14635296460522 OK ( 2.75 sec) He2_none_full_inverse.inp -5.14635321412941 OK ( 2.79 sec) He2_lumos.inp - OK ( 6.69 sec) H2O-geo-ot-evals.inp -16.79779859561396 OK ( 1.31 sec) H2O-geo-ot-mols.inp -33.56384349082016 OK ( 2.41 sec) H2O-geo-ot-pdos.inp -17.11010057083329 OK ( 4.59 sec) H2O-geo-pdos.inp -17.11090886162137 OK ( 3.90 sec) H2O-geo-pdos_comp.inp -17.11090886166302 OK ( 5.39 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083324 OK ( 6.49 sec) H2O-geo-pdos_comp_list.inp -17.11090886166302 OK ( 5.53 sec) H2O-geo-ot-lumo-all.inp -17.08951226957500 OK ( 4.18 sec) sic_ddapc_rt.inp -13.49756230182797 OK ( 1.49 sec) He2_ddapc_constraint-4.inp -5.11306984458345 OK ( 2.63 sec) H2-BECKE-MD.inp -1.22343353229853 OK ( 11.32 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115980 OK ( 6.27 sec) sic_energy.inp -16.68885651350378 OK ( 0.72 sec) C2H4-elf.inp -13.40989428665442 OK ( 1.73 sec) He_a_xyz.inp -2.79892971636464 OK ( 0.31 sec) He_a_xz.inp -2.79892418663782 OK ( 0.29 sec) He_a_yz.inp -2.79892418663782 OK ( 0.29 sec) He_a_xy.inp -2.79892418663782 OK ( 0.31 sec) He_a_x.inp -2.79892988624903 OK ( 0.30 sec) He_a_y.inp -2.79892988624903 OK ( 0.34 sec) He_a_z.inp -2.79892988624903 OK ( 0.31 sec) H2O-geo-dos-1.inp -17.11090886164506 OK ( 3.86 sec) H2O-geo-dos-2.inp -17.11090886164506 OK ( 3.73 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-ot (61 of 256) done in 112.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-ps-implicit-2-2 (75 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-rel h2o-1.inp -75.93975427735198 OK ( 7.29 sec) h2o-2.inp -75.93978939363589 OK ( 7.10 sec) h2o-3.inp -75.94409355591108 OK ( 24.62 sec) h2o-4.inp -75.95928403985393 OK ( 25.50 sec) h2o-5.inp -75.51398967142048 OK ( 24.29 sec) Hg_rel.inp -19596.66535613161977 OK ( 107.46 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-rel (51 of 256) done in 200.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.03330689863473 OK ( 6.99 sec) argon06.inp -85.15930663357965 OK ( 3.73 sec) argon07.inp -84.99398235205159 OK ( 9.11 sec) argon08.inp -85.02799062154808 OK ( 9.18 sec) argon09.inp -85.03363749232174 OK ( 5.10 sec) argon10.inp -85.03362446785526 OK ( 5.09 sec) argon11.inp -84.67837136853487 OK ( 9.53 sec) argon12.inp -84.67843111943684 OK ( 12.39 sec) argon13.inp -84.82011187278964 OK ( 6.72 sec) argon14.inp -84.69943317947252 OK ( 3.53 sec) argon-beef.inp -42.46387625350550 OK ( 12.62 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.48 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 2.24 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 7.66 sec) dftd3bj_t4.inp -84.2983390350 OK ( 4.78 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-dft-vdw-corr-3 (65 of 256) done in 107.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-gpw-6-2 (77 of 256) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QMMM/QS/regtest-1 (76 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718461 OK ( 4.50 sec) wfn_mix_1.inp -16.04727679178424 OK ( 1.97 sec) wfn_mix_2.inp -17.19408422718462 OK ( 9.28 sec) wfn_mix_loc-0.inp -17.18852591875700 OK ( 6.58 sec) wfn_mix_loc-1.inp -16.86459883779154 OK ( 3.74 sec) wfn_mix_loc_mark-0.inp -17.18852591875700 OK ( 6.90 sec) wfn_mix_loc_mark-1.inp -16.75084004876569 OK ( 2.53 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 6.39 sec) H2O-delta-01.inp -16.81088193411192 OK ( 17.46 sec) H2O-delta-02.inp -17.17819891050783 OK ( 8.27 sec) H2O-delta-03.inp -16.81088185881392 OK ( 17.08 sec) H2O-delta-04.inp -17.17819854564468 OK ( 7.73 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 6.07 sec) H2O_added_mos_emd.inp -17.16616425765393 OK ( 3.92 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-rtp-3 (64 of 256) done in 110.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74956799 OK ( 29.74 sec) hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 31.11 sec) hbn3_1h2o_dipcor_ff.inp 13.98723226 OK ( 30.60 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.32531993 OK ( 30.41 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 26.92 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-slab (56 of 256) done in 152.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-lvlshift (79 of 256) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-12 (78 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543696 OK ( 0.53 sec) geo_opt_cg_2pnt.inp -35.282422123859639 OK ( 0.53 sec) geo_opt_cg_fit.inp -35.282422125840121 OK ( 1.10 sec) geo_opt_cg_gold.inp -35.282422125930722 OK ( 0.97 sec) geo_opt_lbfgs.inp -35.282422125160913 OK ( 0.37 sec) cell_opt_direct_bfgs.inp -35.644084205321576 OK ( 0.92 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340718 OK ( 1.23 sec) cell_opt_direct_cg_gold.inp -35.644084195146732 OK ( 2.72 sec) cell_opt_direct_lbfgs.inp -35.644084204264360 OK ( 0.60 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653571 OK ( 2.62 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084152101534 OK ( 1.62 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203939450 OK ( 3.77 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084195453026 OK ( 2.71 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084192103506 OK ( 1.14 sec) cs_geo_opt_bfgs.inp -34.165775691654950 OK ( 0.60 sec) cs_geo_opt_cg_2pnt.inp -34.165775860241929 OK ( 0.64 sec) cs_geo_opt_cg_fit.inp -34.165775838192239 OK ( 1.51 sec) cs_geo_opt_cg_gold.inp -34.165775835825720 OK ( 1.40 sec) cs_geo_opt_lbfgs.inp -34.165775670048312 OK ( 0.31 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233519 OK ( 0.93 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049027 OK ( 0.91 sec) cs_cell_opt_direct_cg_gold.inp -34.187395868578776 OK ( 2.58 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212135 OK ( 0.48 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767854 OK ( 1.54 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395856906456 OK ( 1.20 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859430424 OK ( 1.92 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395862264502 OK ( 1.50 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395842449703 OK ( 1.24 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266355 OK ( 0.74 sec) cell_sym_cubic.inp -129.122479135437231 OK ( 2.57 sec) cell_sym_hexagonal.inp -129.052065314304684 OK ( 3.01 sec) cell_sym_monoclinic.inp -129.286370326984667 OK ( 2.99 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702994282 OK ( 2.75 sec) cell_sym_none.inp -129.286370333086950 OK ( 2.89 sec) cell_sym_orthorhombic.inp -129.286369453637832 OK ( 2.65 sec) cell_sym_rhombohedral.inp -129.034371050829776 OK ( 2.19 sec) cell_sym_tetragonal_ab.inp -129.236924353631792 OK ( 2.44 sec) cell_sym_tetragonal_ac.inp -129.221951272178728 OK ( 2.51 sec) cell_sym_tetragonal_bc.inp -129.123186086819089 OK ( 2.38 sec) cell_sym_tetragonal.inp -129.236924353631792 OK ( 2.51 sec) cell_sym_triclinic.inp -129.286370333086950 OK ( 2.96 sec) cell_opt_constraint_none.inp -1210.562919202424155 OK ( 1.96 sec) cell_opt_constraint_xy.inp -1210.460826328279154 OK ( 2.23 sec) cell_opt_constraint_z.inp -1210.524637046745738 OK ( 1.81 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-opt (66 of 256) done in 97.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-kp-1 c_1.inp -45.10384660417798 OK ( 11.66 sec) c_2.inp -45.68042106170806 OK ( 20.18 sec) c_3.inp -45.66762356228019 OK ( 13.99 sec) c_4.inp -45.66762356228019 OK ( 13.51 sec) c_5.inp -46.02680478900358 OK ( 7.93 sec) c_6.inp -45.65758013574602 OK ( 8.03 sec) c_gapw.inp -302.06260708401146 OK ( 14.34 sec) c_gapwxc.inp -45.66746891705027 OK ( 14.53 sec) cn_1.inp -49.27303752714016 OK ( 19.27 sec) c_dos.inp -45.65699752126760 OK ( 55.27 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-kp-1 (54 of 256) done in 184.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-ps-implicit-1-3 (81 of 256) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-plus_u (80 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104414313 OK ( 16.95 sec) H2-block-02.inp -5.92585104414313 OK ( 16.89 sec) H2-block-03.inp -5.92585104414314 OK ( 17.05 sec) H2-block-04.inp -5.92585104414313 OK ( 16.85 sec) H2-block-05.inp -6.05772455347401 OK ( 3.88 sec) H2-block-06.inp -5.79943194406135 OK ( 26.68 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-hfx-block (67 of 256) done in 102.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-admm-4 (82 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055435 OK ( 4.49 sec) H2O-ls-emd-ewindow.inp 0.05293807927657 OK ( 3.29 sec) H2O-ls-emd-ngs.inp -17.02550719537105 OK ( 1.76 sec) H2O-ls-rtp-bch.inp -17.08907706661390 OK ( 1.96 sec) H2O-ls-rtp.inp -17.08907732640687 OK ( 2.96 sec) H2O-ls-rtp-scf-restart.inp -17.08907732640687 OK ( 0.99 sec) H2O-ls-emd-scf-restart.inp -17.08906866055435 OK ( 1.32 sec) H2O-ls-emd-mcweeny.inp -17.08906866055435 OK ( 3.97 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987335989 OK ( 1.37 sec) emd-KG.inp -18.11820168793886 OK ( 2.69 sec) H2plus-ls-rtp.inp -0.52809706445746 OK ( 2.20 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 2.00 sec) H2O-ls-emd-mixing.inp -17.08894042535967 OK ( 7.59 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556817140 OK ( 59.64 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-ls-rtp (68 of 256) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/ATOM/regtest-1 (83 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 1.26 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 1.05 sec) NO_tddfpt-s-1.inp 0.348523E+00 OK ( 6.36 sec) NO_tddfpt-t-1.inp 0.362442E+00 OK ( 5.97 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 1.18 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 1.32 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 6.50 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 1.20 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 1.33 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 3.67 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 6.06 sec) H2O_tddfpt_NTO.inp 0.551598E+00 OK ( 2.76 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-tddfpt (72 of 256) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-gw-ic-model (84 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.664207876421E+03 OK ( 84.16 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 18.08 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QMMM/SE/regtest-force-mixing (69 of 256) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-almo-md (85 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 11.43 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-gw-ic-model (84 of 256) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-pao-1 (86 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.04 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.05 sec) 1He_PBE0.inp -2.894541926125 OK ( 0.04 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.05 sec) 3He_PBE.inp -1.898978064584 OK ( 0.04 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 ( 0.05 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.08 sec) 1Ne_PBE0.inp -128.836041444428 OK ( 0.07 sec) 1Ne_PBEsol0.inp -128.596981446281 OK ( 0.05 sec) 1H2_PBE.inp -1.15888443194966 OK ( 14.02 sec) 3H2_PBE.inp -0.79527067237464 OK ( 25.38 sec) 1H2_PBEsol.inp -1.14060061541862 OK ( 14.43 sec) 3H2_PBEsol.inp -0.77570074529717 OK ( 25.82 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-xc (70 of 256) done in 89.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-ri-mp2 (87 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964072629 OK ( 14.49 sec) CH3-PBE0.inp -7.36936246289280 OK ( 9.85 sec) CH3-PBE0_TC.inp -7.35880126708420 OK ( 27.29 sec) CH4-HSE06.inp -8.07752172778359 OK ( 9.50 sec) CH4-PBE0.inp -8.07859057522352 OK ( 7.03 sec) CH4-PBE0_TC.inp -8.06493647353879 OK ( 16.51 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-hfx-wfn-fitting (71 of 256) done in 89.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-almo-2 (88 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541228400 OK ( 22.45 sec) C-HF-q4-semi.inp 7.4532330461 OK ( 14.38 sec) C-rsPBE-q4-semi.inp 7.3738760098 OK ( 16.55 sec) C-rsPBE-q4-num.inp 7.3738758995 OK ( 5.49 sec) C-rsPBE-q4-num-herm.inp 7.3738759331 OK ( 4.27 sec) H-B3LYP-q1.inp 2.5428635940 OK ( 19.92 sec) O-B97-q6.inp 30.4819187788 OK ( 19.90 sec) O-PBE0-q6.inp 2055.4452737702 OK ( 38.25 sec) O_KG.inp 0.9385716532E-01 OK ( 0.11 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.12 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.48 sec) C_nlcc_3.inp 21.5247532232 OK ( 8.68 sec) C_nlcc_4.inp 1463.9025231014 OK ( 48.95 sec) upf1.inp -5.352864657647 OK ( 0.85 sec) upf2.inp -5.363886120382 OK ( 0.66 sec) ecp1.inp -5.362932801635 OK ( 0.11 sec) ecp2.inp -5.362932801635 OK ( 0.12 sec) ecp3.inp -14.882766372377 OK ( 0.14 sec) C_basis1.inp -37.747721651890 OK ( 0.35 sec) C_basis2.inp -37.728835366125 OK ( 0.10 sec) C_basis3.inp -13.923782735900 OK ( 0.37 sec) C_grb.inp -5.360945665362 OK ( 0.78 sec) Li_NLCC.inp 0.5527955347 OK ( 2.53 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/ATOM/regtest-pseudo (57 of 256) done in 217.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349917E+00 OK ( 6.41 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212156E+00 OK ( 16.23 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452E+00 OK ( 4.21 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483E+00 OK ( 0.29 sec) CH2O_stda-xtb-s.inp 0.256889E-01 OK ( 0.31 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658E+00 OK ( 3.13 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329E+00 OK ( 6.54 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565E+00 OK ( 3.15 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391E+00 OK ( 3.98 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489E+00 OK ( 3.91 sec) H2O_tddfpt_stda-s-1.inp 0.173064E+00 OK ( 0.92 sec) NO_tddfpt_stda-s-1.inp 0.375613E+00 OK ( 4.60 sec) water_xTB.inp 0.185374E+00 OK ( 8.85 sec) water_xTBi_NTO.inp 0.185374E+00 OK ( 9.31 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-tddfpt-stda (73 of 256) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-nonortho (89 of 256) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-gapw-4 (90 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 1.14 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 1.14 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.18 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.17 sec) water_massive.inp -0.643671130135E+01 OK ( 0.87 sec) water_3_dist_startC.inp -0.145189973904E-03 OK ( 1.38 sec) acn-3.inp - OK ( 1.22 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.23 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.22 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.24 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.19 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 0.97 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.47 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 0.68 sec) test_pair.inp -0.138093943980071 OK ( 0.12 sec) test_ub1.inp 3.217393655177664 OK ( 0.04 sec) test_ub2.inp 2.580760859555949 OK ( 0.04 sec) mfi.inp 0.433855168086E+00 OK ( 1.43 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 1.21 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 1.14 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 1.14 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.22 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.24 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.47 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.49 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 1.14 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 1.18 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 0.99 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 1.02 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 1.00 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 0.98 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 1.01 sec) water_3_dist_2_restr.inp 0.705966204146E-03 OK ( 1.23 sec) interface.inp -0.582242994901E+00 OK ( 0.16 sec) interface-2.inp - OK ( 0.16 sec) mfi_geo.inp 0.1229559807 OK ( 0.94 sec) mfi_geo2.inp 0.0119785072 OK ( 1.79 sec) mfi_geo3.inp 0.0000039863 OK ( 1.61 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.83 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.84 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.82 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.84 sec) argon_opt_cell.inp -0.1961397850 OK ( 9.01 sec) argon_opt_cell_ks.inp -0.1951755590 OK ( 6.38 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 1.22 sec) Si_tersoff.inp -4.9278652447 OK ( 1.91 sec) nptf_ortho.inp -0.168009364820E+01 OK ( 0.56 sec) nptf_ortho_screen.inp -0.168087079778E+01 OK ( 0.56 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.31 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.32 sec) ch4legendre.inp 0.000337730329915 OK ( 0.04 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.32 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-12 (78 of 256) done in 78.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886949 OK ( 31.53 sec) H2O_mixed_periodic_planar.inp -17.23057683721552 OK ( 34.24 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192665 OK ( 19.18 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-ps-implicit-2-2 (75 of 256) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-7-2 (92 of 256) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QMMM/SE/regtest (91 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388133889 OK ( 2.30 sec) H2O-rks-otcg.inp 0.00810424611155 OK ( 2.97 sec) H2O-uks-diag.inp 0.00708260994890 OK ( 2.33 sec) H2O-uks-otcg.inp 0.00708256762939 OK ( 3.81 sec) H2O-rks-diag-mulliken.inp 0.04016461184286 OK ( 2.39 sec) H2O-rks-otcg-mulliken.inp 0.04016161500849 OK ( 3.41 sec) H2O-uks-diag-mulliken.inp 0.04340477284229 OK ( 2.44 sec) H2O-uks-otcg-mulliken.inp 0.04340807278033 OK ( 3.37 sec) H2O-rks-diag-lowdin.inp 0.03063888608549 OK ( 1.05 sec) H2O-rks-otcg-lowdin.inp 0.03063889566710 OK ( 0.39 sec) H2O-uks-diag-lowdin.inp 0.03279091877786 OK ( 1.37 sec) H2O-uks-otcg-lowdin.inp 0.03279099851002 OK ( 1.67 sec) H2O-rks-u_ramping.inp 0.04016157930511 OK ( 7.20 sec) H2O-uks-u_ramping.inp 0.04016672579082 OK ( 11.54 sec) H2O-rks-u_ramping_reset.inp 0.04016030392732 OK ( 9.13 sec) H2O-uks-u_ramping_reset.inp 0.04016518528041 OK ( 15.17 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-plus_u (80 of 256) done in 78.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525916 OK ( 5.72 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448824589 OK ( 4.51 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205540836 OK ( 4.33 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448824589 OK ( 4.64 sec) MD-1.inp -8.09070010079872 OK ( 18.00 sec) MD-2_OT.inp -8.08815690665699 OK ( 18.22 sec) MD-2_no_OT.inp -8.08817594704163 OK ( 18.05 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-admm-4 (82 of 256) done in 78.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109222237 OK ( 10.07 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 9.98 sec) c2h2-gpw-off.inp -12.47387109222238 OK ( 10.15 sec) c2h2-gpw-off.inp 0.261219 OK ( 9.98 sec) c2h2-gpw-reduce.inp -12.47387109222237 OK ( 10.04 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 10.20 sec) c2h2-gpw-restore.inp -12.47387109222237 OK ( 10.05 sec) c2h2-gpw-restore.inp 0.261219 OK ( 9.75 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-lvlshift (79 of 256) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-hybrid-4 (95 of 256) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-hfx-periodic (94 of 256) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-nmr-uks-1 (93 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012414 OK ( 17.30 sec) Ar_mixed_planar.inp -21.07446762463988 OK ( 15.19 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739783 OK ( 2.81 sec) Ar_spatial_dep_dielec.inp -33.08869360710987 OK ( 13.26 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132566 OK ( 32.98 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-ps-implicit-1-3 (81 of 256) done in 85.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205270836 OK ( 0.45 sec) H2O-qmmm-gauss-1.inp -16.70851092183909 OK ( 6.71 sec) H2O-qmmm-gauss-2.inp -16.86188849951898 OK ( 1.02 sec) H2O-qmmm-gauss-3.inp -16.83342020737358 OK ( 1.28 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 2.37 sec) H2O-qmmm-gauss-5.inp -16.86188849951898 OK ( 1.01 sec) H2O-qmmm-gauss-6.inp -16.78375982392697 OK ( 1.02 sec) H2O-qmmm-gauss-7.inp -16.89896479547879 OK ( 0.99 sec) H2O-qmmm-gauss-8.inp -16.87501328402680 OK ( 0.96 sec) H2O-qmmm-gauss-9.inp -16.69361998788066 OK ( 0.85 sec) H2O-qmmm-gauss-10.inp -16.76034008277382 OK ( 0.73 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 1.33 sec) H2O-qmmm-gauss-12.inp -16.85836829399452 OK ( 0.98 sec) H2O-qmmm-gauss-13.inp -16.67363982385438 OK ( 2.15 sec) H2O-qmmm-none-1.inp -16.8984814277 OK ( 1.61 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 4.40 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 1.01 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 2.00 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 1.96 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 3.23 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 3.13 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414134167 OK ( 18.33 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620359777 OK ( 25.82 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QMMM/QS/regtest-1 (76 of 256) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-gapw (96 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249489 OK ( 19.40 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698964 OK ( 19.30 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272539 OK ( 19.51 sec) si8_noort_broy_wc_direct_ene.inp 555.1772187171 OK ( 19.47 sec) si8_lsd_broy_stm.inp -30.92831595105485 OK ( 6.89 sec) si8_lsd_broy_wc_ene.inp 1440.4657846132 OK ( 5.69 sec) si8_lsd_broy_wc.inp 2032.3804955519 OK ( 5.74 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-gpw-6-2 (77 of 256) done in 101.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/ATOM/regtest-1 Ac.inp -24338.791030113935 OK ( 0.12 sec) Ag.inp -5315.691187428917 OK ( 0.60 sec) Al.inp -242.815232497788 OK ( 0.36 sec) Am.inp -30427.792798441969 OK ( 0.70 sec) Ar.inp -526.694446799818 OK ( 0.32 sec) As.inp -2260.822276847686 OK ( 0.51 sec) At.inp -21838.167125322660 OK ( 0.10 sec) Au.inp -19017.203789898027 OK ( 0.22 sec) Ba.inp -8135.267022793057 OK ( 0.18 sec) Be.inp -12.028666750855 OK ( 0.08 sec) Bi.inp -21538.492056252580 OK ( 0.81 sec) B.inp -24.642996122822 OK ( 0.37 sec) Bk.inp -29092.102935137082 OK ( 0.34 sec) Br.inp -2573.230344502084 OK ( 0.10 sec) Ca.inp -36.624348718726 OK ( 0.12 sec) Cd.inp -4755.162250522526 OK ( 0.06 sec) Ce.inp -7580.953295739550 OK ( 0.32 sec) Cf.inp -32945.088998310282 OK ( 0.15 sec) C.inp -37.800453482379 OK ( 0.33 sec) Cl.inp -12.014421996940 OK ( 0.14 sec) Cm.inp -32145.587504854859 OK ( 0.16 sec) Co.inp -1380.064008932949 OK ( 0.26 sec) Cr.inp -1048.280115347613 OK ( 0.29 sec) Cs.inp -7783.852858866984 OK ( 0.47 sec) Cu.inp -1660.947580362260 OK ( 0.58 sec) Dy.inp -12424.359254432255 OK ( 0.45 sec) Er.inp -13365.376348109567 OK ( 0.34 sec) Es.inp -28975.418149043009 OK ( 0.05 sec) Eu.inp -11038.900942216133 OK ( 0.41 sec) Fe.inp -1269.185907354047 OK ( 0.07 sec) F.inp -24.155930244393 OK ( 0.12 sec) Fm.inp -31274.345815344728 OK ( 0.36 sec) Fr.inp -24256.533496930409 OK ( 0.38 sec) Ga.inp -141.305136524845 OK ( 0.15 sec) Gd.inp -10382.687670791554 OK ( 0.32 sec) Ge.inp -2076.605271023542 OK ( 0.76 sec) He.inp -2.855160426154 OK ( 0.07 sec) Hf.inp -14315.157855084744 OK ( 0.22 sec) Hg.inp -18489.969415112188 OK ( 0.78 sec) H.inp -0.457648648451 OK ( 0.06 sec) Ho.inp -12061.463640656397 OK ( 0.40 sec) I.inp -6277.337937891367 OK ( 0.06 sec) In.inp -5742.002592064524 OK ( 0.49 sec) Ir.inp -16809.392853649304 OK ( 0.58 sec) K.inp -599.894767798057 OK ( 0.06 sec) Kr.inp -1202.238539503367 OK ( 0.13 sec) La.inp -8907.178393447984 OK ( 0.16 sec) Li.inp -7.448964316275 OK ( 0.05 sec) Lr.inp -33560.761446558659 OK ( 0.25 sec) Lu.inp -13847.754838319996 OK ( 0.18 sec) Md.inp -32034.920390459072 OK ( 0.24 sec) Mg.inp -199.838235999810 OK ( 0.06 sec) Mn.inp -1148.426745992362 OK ( 0.28 sec) Mo.inp -7.280764062212 OK ( 0.12 sec) Na.inp -162.164361900050 OK ( 0.82 sec) Nb.inp -3788.706944734585 OK ( 0.28 sec) Nd.inp -9285.360557295488 OK ( 0.80 sec) Ne.inp -128.741292431383 OK ( 0.61 sec) Ni.inp -1507.584369129005 OK ( 0.58 sec) N.inp -54.324392743876 OK ( 0.16 sec) No.inp -32781.062987846948 OK ( 0.17 sec) Np.inp -26324.227023421827 OK ( 0.16 sec) O.inp -74.916452218172 OK ( 0.12 sec) Os.inp -16293.593739778893 OK ( 0.28 sec) Pa.inp -25009.637645804247 OK ( 0.28 sec) Pb.inp -19523.620036653585 OK ( 0.57 sec) Pd.inp -4937.941493761911 OK ( 0.58 sec) P.inp -341.025422074613 OK ( 1.03 sec) Pm.inp -9651.249736044882 OK ( 0.35 sec) Po.inp -20670.502303047517 OK ( 0.35 sec) Pr.inp -8895.969300207904 OK ( 0.29 sec) Pt.inp -16995.855824396443 OK ( 0.26 sec) Pu.inp -27028.459891878847 OK ( 0.65 sec) Ra.inp -14723.104398983738 OK ( 0.16 sec) Rb.inp -2936.319637163684 OK ( 0.58 sec) Re.inp -15779.783125021462 OK ( 0.17 sec) Rh.inp -4682.991529519680 OK ( 0.10 sec) Rn.inp -21819.776384259399 OK ( 0.82 sec) Ru.inp -4438.882360361491 OK ( 0.32 sec) Sb.inp -6310.230407621435 OK ( 0.27 sec) Sc.inp -758.665287388328 OK ( 0.23 sec) Se.inp -2401.120959563852 OK ( 0.45 sec) Si.inp -289.360567005379 OK ( 0.33 sec) S.inp -398.093297681921 OK ( 0.33 sec) Sm.inp -10038.122558654813 OK ( 0.59 sec) Sn.inp -6019.814831869674 OK ( 0.32 sec) Sr.inp -3129.388218546490 OK ( 0.26 sec) Ta.inp -14795.474901677362 OK ( 0.38 sec) Tb.inp -11229.649115708389 OK ( 0.20 sec) Tc.inp -4206.714144398896 OK ( 0.17 sec) Te.inp -6614.277191170423 OK ( 0.47 sec) Th.inp -24362.665311389952 OK ( 0.58 sec) Ti.inp -849.069869775764 OK ( 0.39 sec) Tl.inp -18964.980392422709 OK ( 0.19 sec) Tm.inp -12943.673231341252 OK ( 0.62 sec) U.inp -25598.130377186051 OK ( 1.10 sec) V.inp -941.660675122608 OK ( 0.10 sec) W.inp -15283.018032218453 OK ( 0.35 sec) Xe.inp -5307.534782330818 OK ( 0.30 sec) Yb.inp -13395.794054369167 OK ( 0.22 sec) Y.inp -3333.557345854182 OK ( 0.17 sec) Zn.inp -1699.535304184784 OK ( 0.12 sec) Zr.inp -3536.662607697587 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/ATOM/regtest-1 (83 of 256) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QMMM/QS/regtest-cdft (99 of 256) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-nmr-6 (97 of 256) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-ot-1 (98 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581148 OK ( 4.96 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251469095 OK ( 3.69 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833454131 OK ( 3.21 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251473406 OK ( 8.11 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581146 OK ( 3.87 sec) H2O-hybrid-tpssh_libxc.inp -76.40464600997491 OK ( 4.47 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833454521 OK ( 6.29 sec) H2O-tpssx_libxc.inp -33.88300963207325 OK ( 2.90 sec) diamond_br89_libxc_uks.inp -11.06581614935770 OK ( 49.16 sec) diamond_br89_libxc.inp -11.06581614935770 OK ( 23.53 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-libxc (74 of 256) done in 116.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/SE/regtest-2-2 (100 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845206653663 OK ( 14.62 sec) almo-md-full-x-then-scf.inp -136.986095053499241 OK ( 22.27 sec) almo-md-no-aspc.inp -136.473484271103104 OK ( 7.91 sec) xalmo-scf-md.inp -136.705599282831713 OK ( 14.67 sec) almo-md.inp -136.622582483465862 OK ( 8.47 sec) almo-md-wannier.inp -136.473478972490227 OK ( 5.79 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-almo-md (85 of 256) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-gapw-1 (101 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966911984 OK ( 1.33 sec) H2_pao_exp.inp -1.160920889690758 OK ( 13.06 sec) H2_pao_fock.inp -1.160920879043744 OK ( 11.45 sec) H2_pao_rotinv.inp -1.160920882471470 OK ( 3.85 sec) H2_pao_gth.inp -1.160920853941888 OK ( 7.58 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 5.66 sec) H2_pao_exp_checkgrad.inp - OK ( 1.86 sec) H2_pao_fock_checkgrad.inp - OK ( 3.37 sec) H2_pao_rotinv_checkgrad.inp - OK ( 2.23 sec) H2_pao_gth_checkgrad.inp - OK ( 6.40 sec) H2_pao_fock_checkforces.inp - OK ( 4.62 sec) H2_pao_rotinv_checkforces.inp - OK ( 4.43 sec) H2O_hybrid_ML.inp -17.187378917493355 OK ( 1.99 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-pao-1 (86 of 256) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-ps-implicit-1-1 (102 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557669712715 OK ( 10.01 sec) RI_MP2_H2O_MME.inp -17.054236987683783 OK ( 3.32 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399834585 OK ( 9.00 sec) RI_MP2_CH3.inp -7.284101370683139 OK ( 5.11 sec) opt_basis_O_ext_init.inp -0.09704622633389 OK ( 7.79 sec) opt_basis_O_auto_gen.inp -0.09700205876034 OK ( 9.07 sec) opt_basis_O_num_func.inp -0.09706593375510 OK ( 7.89 sec) RI_MP2_CH3_auto.inp -7.284024028956112 OK ( 5.39 sec) RI_MP2_H2O_svd.inp -17.049450983959122 OK ( 4.45 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-ri-mp2 (87 of 256) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-pao-4 (103 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-nonortho graphite.inp -0.192814784354E+02 OK ( 1.48 sec) graphite2.inp -0.192700098586E+02 OK ( 1.67 sec) graphite3.inp -0.192814784355E+02 OK ( 1.49 sec) graphite-stm.inp - OK ( 12.66 sec) graphite-lumo.inp -15.517030 OK ( 3.40 sec) graph_b111.inp 2.15955388E+01 OK ( 21.06 sec) graph_b111_gapw.inp 1.70661153E+01 OK ( 30.20 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-nonortho (89 of 256) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-kind (104 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681316E+03 OK ( 4.92 sec) O2-UKS-NMR-2.inp 0.681804E+03 OK ( 5.43 sec) O2-UKS-NMR-3.inp 0.681173E+03 OK ( 5.01 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 2.55 sec) O2-UKS-NMR-5.inp 0.681804E+03 OK ( 5.43 sec) O2-UKS-NMR-6.inp 0.681804E+03 OK ( 5.39 sec) O2-UKS-NMR-7.inp 0.681071E+03 OK ( 5.27 sec) O2-UKS-NMR-8.inp 0.681804E+03 OK ( 5.37 sec) O2-UKS-NMR-9.inp 0.681173E+03 OK ( 4.92 sec) O2-UKS-NMR-10.inp 0.681071E+03 OK ( 5.54 sec) O2-UKS-NMR-11.inp 0.681804E+03 OK ( 5.34 sec) O2-UKS-NMR-12.inp 0.679905E+03 OK ( 5.26 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-nmr-uks-1 (93 of 256) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-polar (105 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 1.88 sec) CH4-PBE0_TC.inp -7.94392207396076 OK ( 6.21 sec) CH3-PBE0_TC.inp -7.34351803812913 OK ( 6.99 sec) CH3-PBE0_TC_LRC.inp -7.35848767040133 OK ( 12.77 sec) CH4-PBE0_TC_LRC.inp -7.96099821194768 OK ( 8.97 sec) farming-1.inp - OK ( 12.96 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853554 OK ( 1.75 sec) Ne-periodic-shortrange.inp -772.98184640121030 OK ( 11.65 sec) wB97X-V.inp -1.11098988553660 OK ( 3.52 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-hybrid-4 (95 of 256) done in 72.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420359 OK ( 0.31 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482423017 OK ( 0.33 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549252 OK ( 0.45 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310725 OK ( 0.52 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672387 OK ( 0.58 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547741795 OK ( 0.47 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333186 OK ( 0.59 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839851 OK ( 0.60 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699593 OK ( 0.69 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934948 OK ( 0.66 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535751 OK ( 0.47 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410289 OK ( 0.52 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843827 OK ( 0.58 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997920 OK ( 0.49 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055763 OK ( 0.59 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735538 OK ( 0.61 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106034 OK ( 0.68 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522517 OK ( 0.67 sec) UO2-switch2binary_restart-1.inp -77.426302152735047 OK ( 0.62 sec) UO2-switch2binary_restart-2.inp -77.379440574247951 OK ( 0.57 sec) UO2-switch2binary_restart-3.inp -77.372160495540044 OK ( 0.69 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184137358864 OK ( 0.71 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600962788110 OK ( 0.60 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969918737873 OK ( 2.18 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440298183958134 OK ( 2.17 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246616984 OK ( 2.06 sec) UO2-2x2x2-genpot_units.inp -77.461096432231173 OK ( 0.63 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232738 OK ( 0.48 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309471 OK ( 1.32 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722075 OK ( 0.57 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219966 OK ( 1.76 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455303 OK ( 0.46 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101291 OK ( 1.29 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618425 OK ( 0.57 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020459837 OK ( 1.63 sec) UO2-2x2x2-cascade-1.inp -77.223324647985123 OK ( 3.67 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455303 OK ( 0.43 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043114780 OK ( 0.63 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089610 OK ( 0.48 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549252 OK ( 0.46 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266336 OK ( 0.59 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972895 OK ( 0.48 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232738 OK ( 0.47 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377197 OK ( 0.64 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543772 OK ( 0.47 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549252 OK ( 0.43 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915493 OK ( 0.57 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499316 OK ( 0.50 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070552 OK ( 0.53 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774068065 OK ( 0.35 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070623 OK ( 0.34 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827853654 OK ( 1.10 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827851608 OK ( 0.38 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827854933 OK ( 0.42 sec) UO2-4x4x4-fixd.inp -619.588154772235043 OK ( 1.18 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 1.98 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 1.87 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 2.56 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 1.47 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-7-2 (92 of 256) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-5 (106 of 256) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-nmr-1 (107 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488258178 OK ( 2.42 sec) ZrF2-PM6.inp -986.05934590962215 OK ( 0.71 sec) Hg_cat.inp -17.60873200000000 OK ( 0.26 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.07 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.07 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.07 sec) Fe2.inp -841.18110698087855 OK ( 0.71 sec) FeC.inp -545.05816363206520 OK ( 0.56 sec) FeH_1cat.inp -427.83088810217504 OK ( 0.55 sec) FeH_7cat.inp -144.32569270051394 OK ( 0.42 sec) FeH_8cat.inp -46.77363824958219 OK ( 0.59 sec) FeH_9cat.inp 11798.83943644446481 OK ( 0.11 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968342898 OK ( 2.20 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488258178 OK ( 2.38 sec) CH3Cl2.inp -675.24590158166939 OK ( 1.38 sec) c2h5cl.inp -567.95662868872716 OK ( 10.55 sec) sio2.inp -655.26147156431978 OK ( 3.45 sec) stp1.inp -1789.84713338782717 OK ( 0.24 sec) stp2.inp -1866.80999960501799 OK ( 0.29 sec) stp3.inp -1830.57737362865964 OK ( 0.29 sec) stp4.inp -1855.59205973407984 OK ( 0.25 sec) stp6.inp -1789.84713338782717 OK ( 0.23 sec) scan_zn_1w_cp2k.inp -282.31129947389485 OK ( 2.00 sec) zn_1w_debug.inp -329.29454943707276 OK ( 9.70 sec) H2O-32.inp -10178.11028409535720 OK ( 3.90 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983702 OK ( 0.34 sec) 2h2o_disp1.inp -649.05174548613377 OK ( 0.22 sec) 2h2o_disp2.inp -649.05174548613377 OK ( 0.25 sec) 2h2o_disp3.inp -649.14047694570968 OK ( 0.47 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/SE/regtest-2-2 (100 of 256) done in 59.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504501114 OK ( 3.18 sec) H2O-trunc-auto.inp -75.99943504501114 OK ( 3.24 sec) H2O-coul-0.inp -76.02314790926962 OK ( 2.38 sec) H2O-trunc-auto-md.inp -0.752385976549E+02 OK ( 4.28 sec) CH3-trunc-auto.inp -39.13005530521967 OK ( 3.56 sec) CH3-trunc-1.inp -39.36116309707608 OK ( 5.43 sec) CH3-trunc-auto-md.inp -0.387264302053E+02 OK ( 8.20 sec) CH3-coul-0.inp -39.39910229688944 OK ( 4.79 sec) h2o-respa.inp -76.02310918725368 OK ( 22.83 sec) h2o-respa_restart.inp -76.02267217093701 OK ( 15.93 sec) H2O-id-auto.inp -88.00800458674925 OK ( 2.45 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-hfx-periodic (94 of 256) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-almo-1 (109 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 2.37 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 1.42 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 2.26 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 2.18 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 2.04 sec) no-gapw-1.inp 0.239535E+04 OK ( 5.28 sec) no-gapw-2.inp 0.134947E+05 OK ( 2.55 sec) no-gapw-3.inp 0.135134E+05 OK ( 3.15 sec) no-gapw-4.inp 0.329471E+03 OK ( 4.61 sec) no-gapw-5.inp 0.163574E+05 OK ( 1.93 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 2.31 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 2.38 sec) no-gapw-1-distributed.inp 0.243668E+04 OK ( 5.11 sec) no-gapw-1-replicated.inp 0.239542E+04 OK ( 5.07 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 2.33 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 2.01 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 1.66 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 0.93 sec) no-gapw-gpw-1.inp 0.162123E+04 OK ( 1.32 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.55 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 3.40 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 3.48 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-nmr-6 (97 of 256) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-1-4 (110 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-ot-1 H2O.inp -17.13993164015303 OK ( 1.25 sec) H2O-print.inp -17.13993164015303 OK ( 3.47 sec) H2O-OT-1.inp -17.13993288492848 OK ( 1.73 sec) H2O-OT-2.inp -17.13993271168248 OK ( 1.44 sec) H2O-OT-3.inp -17.14010565282603 OK ( 4.94 sec) H2O-OT-4.inp -17.13983663781179 OK ( 0.88 sec) H2O-OT-5.inp -17.14028119979587 OK ( 0.49 sec) H2O-OT-6.inp -17.14023441029536 OK ( 2.47 sec) H2-1.inp -0.81434928939886 OK ( 2.00 sec) H2-2.inp -0.80551808334119 OK ( 1.39 sec) H2-3.inp -0.81893458480537 OK ( 2.02 sec) Ar-14.inp -20.95260103651542 OK ( 0.38 sec) Ar-15.inp -20.94915328744440 OK ( 0.54 sec) Ar-16.inp -20.95260103651542 OK ( 0.40 sec) Ar-17.inp -20.94915310647808 OK ( 0.42 sec) Ar-18.inp -20.95260103651542 OK ( 0.38 sec) Ar-19.inp -20.94915329488925 OK ( 0.48 sec) Ar-20.inp -20.95260103651542 OK ( 0.41 sec) Ar-21.inp -20.94915329581158 OK ( 0.45 sec) H2O-7.inp -16.61131961071497 OK ( 0.54 sec) H2O-8.inp -16.81098264028680 OK ( 1.68 sec) H2O-9.inp -16.81101028499616 OK ( 1.03 sec) H2O-10.inp -16.81101154767016 OK ( 1.15 sec) H2O-OT-ASPC-1.inp -17.13993294716181 OK ( 2.40 sec) H2O-OT-ASPC-2.inp -17.13994191007623 OK ( 1.97 sec) H2O-OT-ASPC-3.inp -17.13994199188305 OK ( 2.64 sec) H2O-OT-ASPC-4.inp -17.13994198373085 OK ( 2.66 sec) H2O-OT-ASPC-5.inp -17.13993068757215 OK ( 1.44 sec) H2O-OT-ASPC-6.inp -17.13941008471565 OK ( 1.36 sec) H2O-bs_input.inp -17.13993294311398 OK ( 1.31 sec) H2O-broyden-1.inp -17.16150836007282 OK ( 2.98 sec) H2O-broyden-2.inp -17.16049547957360 OK ( 3.04 sec) H2O-inverse_up.inp -17.14017488226970 OK ( 2.20 sec) H2O-magnetic.inp 0.00000000 OK ( 0.98 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-ot-1 (98 of 256) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/SE/regtest-3-4 (111 of 256) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-ot-2 (108 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QMMM/QS/regtest-cdft HeH-water-noconstraint.inp -2.95332848942788 OK ( 3.54 sec) HeH-water-cdft-state-1.inp - OK ( 16.75 sec) HeH-water-cdft-state-2.inp - OK ( 10.82 sec) HeH-water-mixed-cdft-1.inp 0.318940758389 OK ( 4.64 sec) HeH-water-mixed-cdft-2.inp 0.318940758389 OK ( 6.30 sec) HeH-water-mixed-cdft-3.inp -2.564762048061634 OK ( 12.29 sec) HeH-water-mixed-cdft-4.inp -2.564762048197565 OK ( 17.04 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QMMM/QS/regtest-cdft (99 of 256) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-mp2-3 (112 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414226 OK ( 0.95 sec) H2O-gapw-all.inp -75.88129901176886 OK ( 1.44 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.62 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.63 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.61 sec) H2O-gapwxc-gth.inp -17.16421780562204 OK ( 2.18 sec) H2S-gapw.inp -11.26886317833797 OK ( 0.93 sec) HF_gapw_all_LB.inp -98.78814781392289 OK ( 1.42 sec) OF_gapw_all_lsd_LB.inp -174.10093734322751 OK ( 3.15 sec) H-gapw-all.inp -0.49303180665610 OK ( 0.58 sec) He2-all.inp -5.00398521082516 OK ( 0.93 sec) He2-all-md.inp -5.02915069982269 OK ( 5.33 sec) H2O-gapw-gth-pvh.inp -17.16034506414226 OK ( 1.11 sec) H2O-gapw-all_noortho.inp -75.88145710711669 OK ( 2.67 sec) H2O-gapw-all_localize_noortho.inp 7.0317611595 OK ( 0.90 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 0.91 sec) Be_GAPW.inp -14.78558413889260 OK ( 0.55 sec) Na_atom.inp -154.80563563671913 OK ( 4.38 sec) h2o_dist.inp -17.10541211310301 OK ( 2.36 sec) H2S-gapw-gop.inp -11.25667348915571 OK ( 2.15 sec) H2S-gapw-ot.inp -11.03318649902910 OK ( 0.93 sec) H2S-gapw-gop-ot.inp -11.25777225793767 OK ( 2.29 sec) xrd.inp - OK ( 1.46 sec) HF_gapw_TPSS.inp -100.48458714818942 OK ( 31.57 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-gapw (96 of 256) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-sccs-2 (113 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-gapw-4 CO.inp -111.98853660284692 OK ( 1.65 sec) CO_xastpxfh.inp -92.34078808085584 OK ( 4.60 sec) CO_xastpxfh_locall.inp -92.76703520816268 OK ( 5.75 sec) CO_xastpxfh_150Ry.inp -92.84739365620241 OK ( 6.39 sec) CO_xastpxfh_pdos.inp -92.34078808085584 OK ( 5.37 sec) H2O_gpw.inp -17.10774257571083 OK ( 3.88 sec) Ne-BP.inp -128.04346037104060 OK ( 7.50 sec) H2O_gpw_full_gapw.inp -17.10774257571083 OK ( 3.78 sec) H2O_Onopaw.inp -17.10774257571083 OK ( 3.92 sec) H2O_allnopaw.inp -16.14000416615845 OK ( 26.21 sec) H2O_Hnopaw_pp.inp -14.67461511721937 OK ( 0.92 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 1.41 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 1.41 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 1.37 sec) H2O_Onopaw_gop.inp -17.10699808931052 OK ( 3.21 sec) Fe.inp -1169.32261586004279 OK ( 1.23 sec) H2O_constant_extpot_GAPW.inp -17.15693243216037 OK ( 5.05 sec) H2O_uniform_efield_GAPW.inp -17.15696477358599 OK ( 7.39 sec) O2_xas_beta_spin.inp -20.79715367779689 OK ( 9.40 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-gapw-4 (90 of 256) done in 110.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-dm-ls-scf-3 (114 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.65 sec) mol.inp -0.713831957463E+02 OK ( 25.36 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.37 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.38 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.09 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.10 sec) water_3_fdbg.inp -348.94150458005100 OK ( 2.08 sec) water_3_fdbg_inv.inp -352.12828908277044 OK ( 2.15 sec) water_3_full.inp -12.8190719912 OK ( 0.96 sec) water_3_full_num.inp -12.8190719693 OK ( 0.91 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 4.38 sec) water_3_walls.inp -0.127764135533E+02 OK ( 4.54 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 4.60 sec) zwitt.inp -0.336338875788E+02 OK ( 3.37 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 11.03 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 10.61 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 10.10 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 10.94 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QMMM/SE/regtest (91 of 256) done in 102.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725394912 OK ( 7.91 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726265903 OK ( 9.36 sec) Ar_mixed_cuboidal.inp -21.07447022552327 OK ( 16.50 sec) Ar_mixed_cylindrical.inp -21.07447169544875 OK ( 16.98 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467316 OK ( 2.15 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467315 OK ( 2.14 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550815 OK ( 5.46 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-ps-implicit-1-1 (102 of 256) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/MC/regtest (116 of 256) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-hole-funct (115 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005037 OK ( 7.21 sec) H2_dist_0.9_pao.inp -1.153696829898630 OK ( 7.75 sec) H2_dist_1.2_pao.inp -1.105593015894113 OK ( 6.42 sec) H2_dist_0.9_GP.inp -1.153605590905661 OK ( 0.83 sec) H2_dist_0.9_NN.inp -1.153602373737735 OK ( 3.82 sec) H2_dist_0.9_LAZY.inp -1.153510619361510 OK ( 0.78 sec) H2_GP_pot_checkforces.inp - OK ( 5.68 sec) H2_GP_overlap_checkforces.inp - OK ( 5.17 sec) H2_GP_r12_checkforces.inp - OK ( 5.69 sec) H2_LAZY_checkforces.inp - OK ( 5.55 sec) H2_NN_r12_checkforces.inp - OK ( 8.55 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-pao-4 (103 of 256) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/SE/regtest-3-2 (117 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649992089 OK ( 4.61 sec) almo-no-deloc.inp -137.557304848837816 OK ( 4.16 sec) s-almo-no-deloc.inp -376.100811006941569 OK ( 9.12 sec) s-almo-no-deloc-odd-ne.inp -115.255611368693252 OK ( 9.57 sec) FH-chain.inp -98.108319996672094 OK ( 5.39 sec) ion-pair.inp -115.006279649268095 OK ( 46.31 sec) LiF.inp -127.539319485643148 OK ( 16.47 sec) zero-electron-frag.inp -98.728605260047317 OK ( 9.03 sec) matrix-iterate.inp -127.379124535900800 OK ( 20.95 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-almo-2 (88 of 256) done in 130.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-bs (118 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049549434 OK ( 15.67 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-sccs-2 (113 of 256) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-dft-filtermat (119 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200878427 OK ( 7.29 sec) CH3_GPW.inp -7.299545357465925 OK ( 11.92 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-mp2-3 (112 of 256) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-nmr-4 (120 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-kind ch2o_1.inp -22.56644338703076 OK ( 0.94 sec) ch2o_2.inp -22.56644338703076 OK ( 0.93 sec) ch2o_3.inp -59.93603129436708 OK ( 0.97 sec) ch2o_4.inp -59.93603129436708 OK ( 0.84 sec) ch2o_5.inp -22.56644338703076 OK ( 0.91 sec) ch2o_6.inp -59.93603129436708 OK ( 0.93 sec) ch2o_7.inp -22.56644338703076 OK ( 0.90 sec) ch2o_8.inp -22.56644338703076 OK ( 0.88 sec) ch2o_9.inp -22.56644338703076 OK ( 0.83 sec) H2_upf.inp -1.13501863866402 OK ( 9.01 sec) H2O_upf.inp -17.11484071574253 OK ( 15.16 sec) CH2O_upf.inp -22.74205771257950 OK ( 20.57 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-kind (104 of 256) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-gpw-7 (121 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-polar h2o_LRraman.inp 0.00613 OK ( 0.62 sec) h2o_LRraman_loc.inp 0.00915 OK ( 13.79 sec) h2o_LRraman_noort.inp 0.02330 OK ( 4.36 sec) H2O_md_polar.inp 0.63532 OK ( 30.89 sec) xTB_LRraman.inp 0.00624 OK ( 0.31 sec) xTB_LRraman_loc.inp 0.00868 OK ( 0.30 sec) h2o_LRraman_LRI.inp 0.00426 OK ( 2.19 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-polar (105 of 256) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-pol (122 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 2.73 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 2.34 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 2.91 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 2.58 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 2.45 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 2.87 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 2.80 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 2.98 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 2.89 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 2.75 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 2.63 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 2.89 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 2.69 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 2.65 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 9.79 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-nmr-1 (107 of 256) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-6 (123 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 13.12 sec) JAC_us.inp -0.123302841454E+03 OK ( 13.04 sec) JAC_gen.inp -0.125331681881E+03 OK ( 13.68 sec) arginine.inp 0.109450724370E+00 OK ( 0.45 sec) arginine0.inp 0.115267385339E+00 OK ( 0.39 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.35 sec) water_reord.inp 0.183700943310E-02 OK ( 1.11 sec) phenobenz.inp 0.218738848255E+00 OK ( 0.48 sec) liquid.inp -0.857747949868E+02 OK ( 1.39 sec) wat125.inp -0.201482786158E+01 OK ( 0.52 sec) wat125_Tanneal.inp 125.767 OK ( 0.45 sec) wat125_Tanneal_restart.inp 443.013 OK ( 0.42 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 1.06 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.15 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.16 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.46 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 0.94 sec) acn-2.inp - OK ( 1.16 sec) H2OFe-5_75-2.inp - OK ( 0.40 sec) I3.inp 0.130398739829E+02 OK ( 0.27 sec) water_tip4p.inp -0.111390529409E-01 OK ( 1.86 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-5 (106 of 256) done in 62.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668821237 OK ( 6.45 sec) Al2O3.inp -202.455703790501047 OK ( 3.62 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 3.45 sec) Co_complex.inp -134.129933982439070 OK ( 1.53 sec) N3_rp_md.inp -270.165560049583178 OK ( 10.31 sec) N3_dp_md.inp -270.165693708853951 OK ( 10.07 sec) N3_rp_dp_md.inp -270.165612978418324 OK ( 10.26 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/SE/regtest-3-4 (111 of 256) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-ps-implicit-1-2 (124 of 256) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/SE/regtest-2-1 (125 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-almo-1 almo-x.inp -137.653122944336587 OK ( 3.51 sec) almo-guess.inp -137.653042893416284 OK ( 9.10 sec) almo-scf.inp -137.652214083887685 OK ( 9.16 sec) almo-d.inp -85.963944793623384 OK ( 17.93 sec) almo-fullx.inp -137.653899517584392 OK ( 4.49 sec) almo-fullx-then-scf.inp -137.653043387706020 OK ( 6.74 sec) almo-then-wannier.inp -137.653091046048417 OK ( 4.53 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-almo-1 (109 of 256) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-dft-vdw-corr-2 (126 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-ot-2 N3-1.inp -29.59821176173585 OK ( 0.57 sec) N3-2.inp -29.65932125330470 OK ( 2.14 sec) N3-3.inp -29.49104040647339 OK ( 2.64 sec) N3-4.inp -29.21393266862449 OK ( 2.63 sec) N3-5.inp -29.50636857435370 OK ( 5.01 sec) N3-6.inp -29.47155900754147 OK ( 2.65 sec) N3-7.inp -29.34245996486253 OK ( 3.38 sec) N3-8.inp -27.49588880558369 OK ( 2.21 sec) N3-9.inp -29.51855314341552 OK ( 2.06 sec) N3-10.inp -29.76885496572848 OK ( 1.42 sec) H2O-sic-ad-1.inp -16.09479367270068 OK ( 0.82 sec) H2O-sic-ad-2.inp -16.19211475612121 OK ( 0.99 sec) H-1.inp -0.48747822927140 OK ( 0.36 sec) H-2.inp -0.48747588716604 OK ( 0.34 sec) H2O-1.inp -15.42239209734336 OK ( 0.40 sec) H2O.inp -17.16150637177942 OK ( 1.53 sec) H2O-dist-1.inp -34.28553811387586 OK ( 0.78 sec) H2O-dist-2.inp -34.28553811387586 OK ( 0.78 sec) H2O-dist-3.inp -34.28553811387586 OK ( 0.79 sec) H2O-dist-4.inp -34.28553811387586 OK ( 0.77 sec) H2O-dist-8.inp -33.47012389900128 OK ( 0.34 sec) H2_trip.inp -0.71619563505473 OK ( 0.74 sec) C-sic-1.inp -5.25260234791278 OK ( 1.78 sec) C-sic-2.inp -5.28420620593517 OK ( 1.23 sec) C_ot.inp -5.33746454516253 OK ( 0.60 sec) C_fermi.inp -5.34109284627945 OK ( 0.56 sec) Al_fermi.inp -8.17296838750617 OK ( 2.95 sec) H2O-plan-2.inp - OK ( 1.61 sec) H2O-plan-3.inp - OK ( 2.02 sec) H2O-broy.inp -15.92280592861543 OK ( 0.68 sec) H2O-dist-17.inp -33.47012389900128 OK ( 0.34 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-ot-2 (108 of 256) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-sparsity (127 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 1.06 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818486 OK ( 3.69 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106016 OK ( 2.29 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 1.82 sec) multipole_dipole.dbg_f_real.inp -0.386351982869722 OK ( 0.73 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345726 OK ( 3.20 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 1.99 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 3.69 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621473 OK ( 3.69 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.55 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.33 sec) multipole_ch_dip.dbg_st.inp 0.0000000140 OK ( 2.12 sec) multipole_ch_dip_qu.dbg_st.inp 0.0000000363 OK ( 1.27 sec) multipole_ch_qu.dbg_st.inp 0.0000000514 OK ( 1.10 sec) multipole_charge.dbg_st.inp 0.0000000017 OK ( 0.34 sec) multipole_dip_qu.dbg_st.inp 0.0000000326 OK ( 1.18 sec) multipole_dipole.dbg_st.inp 0.0000000107 OK ( 2.18 sec) multipole_quadrupole.dbg_st.inp 0.0000000579 OK ( 2.60 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 1.38 sec) water_charge_array.inp -0.396436748361E-03 OK ( 1.43 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 1.27 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 1.21 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 1.62 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 1.59 sec) argon_atprop.inp -0.211229963864E+00 OK ( 5.58 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 2.26 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 4.78 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 1.81 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-1-4 (110 of 256) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-admm-2 (128 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931219 OK ( 5.52 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832482 OK ( 6.37 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710761742 OK ( 1.23 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850055909 OK ( 1.22 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290239775 OK ( 0.46 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605730151 OK ( 2.28 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854821465 OK ( 1.21 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835158 OK ( 7.06 sec) CH_GV09_1.0.inp -4.43307760726136 OK ( 11.57 sec) H2O_GV09_1.0.inp -13.36025091212359 OK ( 13.85 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-hole-funct (115 of 256) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-double-hybrid-2 (129 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 0.48 sec) H2O-32-dftb-ls-8.inp -65.156509052448342 OK ( 0.47 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112366 OK ( 0.36 sec) H2_curvy-1.inp -27.808687287777069 OK ( 2.18 sec) H2_curvy-2.inp -27.808687287777069 OK ( 6.03 sec) H2_curvy-3.inp -27.808687287777069 OK ( 2.33 sec) H2O-chebyshev-01.inp -32.574187281046825 OK ( 1.25 sec) H2O-ewindow-01.inp -17.178459065016842 OK ( 8.46 sec) H2O-dft-ecube.inp -51.496123150108929 OK ( 5.74 sec) H2O-dipole.inp 0.48621123 OK ( 4.17 sec) H2O-restart-write.inp -51.496123150108929 OK ( 4.13 sec) H2O-restart-read.inp -51.496123419141611 OK ( 1.82 sec) H2O-restart-read-curvy.inp -51.496124074418276 OK ( 2.54 sec) H2O-curvy-prop.inp -17.163926787927871 OK ( 4.53 sec) H2O-dftb-tc2-1.inp -65.156509348969877 OK ( 0.42 sec) H2O-dftb-tc2-2.inp -65.156509348964875 OK ( 0.44 sec) ch4_DIIS-TRS4.inp -7.995026750654136 OK ( 0.90 sec) cho_DIIS-TRS4.inp -22.137028020221514 OK ( 1.52 sec) C_TRS4.inp -5.308277142112489 OK ( 4.26 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-dm-ls-scf-3 (114 of 256) done in 62.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-gapw-1 CO.inp -110.24233125204924 OK ( 0.95 sec) CO_xastphh.inp -100.25171072119542 OK ( 1.87 sec) CO_xastphh_r.inp -90.51322995242384 OK ( 3.70 sec) CO_xastpfh.inp -79.09997117400262 OK ( 4.98 sec) CH3SH_xastpfh_overlap.inp -430.51912534155241 OK ( 30.24 sec) CH3SH_xastpfh_list.inp -430.51907934798339 OK ( 8.85 sec) c8_pmix_gapw_all.inp -302.63376739633424 OK ( 9.39 sec) c8_pmix_gapw_all_xashh.inp -297.77088288741027 OK ( 7.16 sec) c8_broy_gapw_all.inp -303.76231051465760 OK ( 2.05 sec) c8_broy_gapw_all_xashh.inp -296.95066303777060 OK ( 17.48 sec) CO_xastpfh_gsot.inp -79.09997113686576 OK ( 5.87 sec) CO_xastpflex.inp -104.77564814885837 OK ( 22.17 sec) CO_xastpflex_c0.3l0.7.inp -96.35027973701222 OK ( 3.20 sec) CO_xastpflex_c0.3.inp -96.24333752602709 OK ( 3.20 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-gapw-1 (101 of 256) done in 129.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-dm-ls-scf-1 (131 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.05 sec) O2.inp -23.350344185743431 OK ( 2.40 sec) H2O-3.inp -23.374149178307533 OK ( 7.43 sec) N3-rp_colvar.inp -270.215634431174408 OK ( 9.24 sec) Periclase.inp -44.998481897027432 OK ( 2.79 sec) Periclase_2.inp -42.823082220893411 OK ( 6.36 sec) H2O-MNDO-KDSOd.inp -351.37908064005421 OK ( 2.56 sec) LM-KSDO.inp -5270.28169316254389 OK ( 4.39 sec) LM-KSDO-D.inp -5270.37710158087975 OK ( 6.60 sec) SiO2.inp -2190.75485550899884 OK ( 10.20 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/SE/regtest-3-2 (117 of 256) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-admm-dm (132 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833346630 OK ( 10.77 sec) cu2cl6_m3_std.inp -169.43148291936146 OK ( 10.55 sec) cu2cl6_m1_clp6cud9.inp -183.98920658845202 OK ( 10.53 sec) cu2cl6_m3_clp6cud9.inp -183.76051966165213 OK ( 10.51 sec) o2.inp -31.67129696553194 OK ( 12.83 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-bs (118 of 256) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/SE/regtest (130 of 256) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-md-extrap (133 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641259219 OK ( 11.43 sec) Si_bulk8-2.inp -31.297821641259219 OK ( 10.83 sec) Si_bulk8-3.inp -31.297821641279764 OK ( 11.57 sec) Si_bulk8-4.inp -31.297821641266044 OK ( 10.94 sec) Si_bulk8-5.inp -31.297821640657503 OK ( 11.09 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-dft-filtermat (119 of 256) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-double-hybrid-3 (134 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 0.97 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 2.81 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 2.39 sec) o2-gapw-uks-1.inp 0.754484E+03 OK ( 6.33 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 0.86 sec) c2h2_list-1.inp 0.287950E+03 OK ( 3.22 sec) no_list-1.inp 0.105739E+04 OK ( 5.15 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 4.82 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 6.33 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 3.01 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 1.79 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 2.36 sec) o2-gapw-uks-restart-1.inp 0.754484E+03 OK ( 6.23 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-nmr-4 (120 of 256) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-ps-implicit-2-3 (135 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985508739 OK ( 6.31 sec) H2O_DSD-BLYP.inp -76.311305833143180 OK ( 6.52 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-double-hybrid-2 (129 of 256) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-gpw-2-2 (136 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 2.57 sec) MC_QS_restart.inp -51.34909000 OK ( 3.18 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 3.00 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 2.77 sec) GEMC_swap_box1.inp 0.55872200 OK ( 5.38 sec) canonical.inp 0.55333815 OK ( 0.23 sec) canonical_bias.inp 0.38566238 OK ( 0.67 sec) virial.inp -.723498E+03 OK ( 1.22 sec) hmc.inp -2.49775342 OK ( 12.73 sec) MC_QS_cluster.inp -123.50714373337354 OK ( 34.05 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/MC/regtest (116 of 256) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-epr-1 (137 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216396098 OK ( 4.91 sec) si8_broy_kry.inp -31.06534449850269 OK ( 7.46 sec) si8_broy_kry_r.inp -31.06537126804439 OK ( 16.29 sec) H2O-meta-mindisp.inp -0.171442928644E+02 OK ( 4.21 sec) H2O-meta-mindisp2.inp -0.171500041399E+02 OK ( 4.77 sec) si8_broy_lsd.inp -31.14863007675821 OK ( 8.91 sec) md-01.inp -0.116386167897E+01 OK ( 9.84 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-gpw-7 (121 of 256) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-4 (138 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587665 OK ( 1.36 sec) Ar-ref-2.inp -42.09263109461514 OK ( 1.63 sec) Ar-ref-3.inp -42.11488990470020 OK ( 9.20 sec) Ar-ref-4.inp -42.28547136845751 OK ( 12.29 sec) Ar-ref-5.inp -42.11488990470017 OK ( 3.30 sec) Ar-ref-6.inp -42.28547136845756 OK ( 4.03 sec) Ar-ref-7.inp -42.28547136845756 OK ( 3.93 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-sparsity (127 of 256) done in 40.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523320594 OK ( 6.47 sec) CH3_B2PLYP_allelec.inp -39.834792818663487 OK ( 14.50 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-double-hybrid-3 (134 of 256) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-hybrid-3 (140 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797546 OK ( 9.26 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672462 OK ( 10.33 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209011 OK ( 10.85 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230253 OK ( 2.13 sec) Ar_neumann.inp -21.07453252008566 OK ( 17.32 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-ps-implicit-1-2 (124 of 256) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-excl-R (141 of 256) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-3 (139 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.13 sec) H2OandI-dangchang.inp -0.264972264736E+01 OK ( 18.63 sec) deca_cg.inp -0.710872118265618 OK ( 0.44 sec) deca_sc.inp -0.252779471272457 OK ( 0.81 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.07 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.14 sec) nacl_cg.inp -160.303854183954797 OK ( 2.17 sec) nacl_sc.inp -160.303854183864075 OK ( 4.63 sec) quartz_cg.inp 0.110910625643E+02 OK ( 13.69 sec) quartz_sc.inp 0.110910625668E+02 OK ( 13.35 sec) flibe.inp -0.117512040363E+01 OK ( 0.24 sec) fli_small1.inp 1.310083443876858 OK ( 0.06 sec) fli_small2.inp -0.280532103030175 OK ( 0.06 sec) fli_small3.inp -0.204261021617205 OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-pol (122 of 256) done in 62.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 1.25 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 1.11 sec) JAC_distr.inp -0.123353543684E+03 OK ( 14.76 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.39 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.18 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 1.16 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.64 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 4.58 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.76 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.29 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.14 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 0.95 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 0.94 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 0.90 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 1.14 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 1.18 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 1.15 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 1.15 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 1.25 sec) cubane_15.inp 0.1143720633 OK ( 0.72 sec) cubane_0.inp 0.1143720633 OK ( 0.70 sec) cf_genpot_debug.inp - OK ( 0.32 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 1.83 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 1.14 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.98 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.15 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.15 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.15 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.56 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.58 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.36 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.33 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.39 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-6 (123 of 256) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-excl-G (143 of 256) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QMMM/QS/regtest-3 (142 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055041142 OK ( 1.52 sec) H2-big-2.inp -27.808422055528244 OK ( 1.52 sec) H2-big-3.inp -27.808586398678834 OK ( 1.52 sec) H2-big-4.inp -27.808505168773866 OK ( 1.53 sec) H2-big-5.inp -18.233645147453643 OK ( 0.71 sec) H2-big-6.inp -18.233645147453643 OK ( 0.64 sec) H2-big-7.inp -27.808422055041135 OK ( 2.73 sec) H2-big-8.inp -27.808422055041142 OK ( 2.62 sec) H2-big-9.inp -27.808395635731465 OK ( 1.49 sec) H2-big-10.inp -27.861568585026713 OK ( 6.01 sec) H2-big-11.inp -27.861591280117072 OK ( 11.53 sec) H2-big-12.inp -27.808422055041142 OK ( 1.54 sec) H2O-32-se-ls-2.inp -91.844809918117363 OK ( 1.47 sec) H2-big-nimages.inp -27.808422055041138 OK ( 1.54 sec) H2O-32-dftb-ls-2.inp -32.574187281046825 OK ( 0.43 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537354 OK ( 1.30 sec) H2O-32-dftb-ls-3.inp -65.156508566365318 OK ( 0.39 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-dm-ls-scf-1 (131 of 256) done in 48.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273364 OK ( 0.11 sec) c2h4.inp -311.78373390456738 OK ( 0.10 sec) ch2o.inp -475.58698781898659 OK ( 0.16 sec) ch4.inp -180.05471494670985 OK ( 0.10 sec) ch4-restart.inp -180.05471494670988 OK ( 0.08 sec) h2o.inp -348.56201315272006 OK ( 0.31 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.41 sec) h2op.inp -325.35457974557710 OK ( 0.14 sec) hcn.inp -346.49686119222838 OK ( 0.11 sec) hf.inp -499.98506659307856 OK ( 0.31 sec) nh4.inp -256.98965446201566 OK ( 0.20 sec) st.inp -2068.33296097919310 OK ( 0.74 sec) ch4-ot.inp -180.05385433112997 OK ( 0.32 sec) h2o_lsd-ot.inp -348.56201309940172 OK ( 5.12 sec) O-ROKS.inp -316.09951999999998 OK ( 0.07 sec) O2-ROKS.inp -641.56947944509784 OK ( 0.37 sec) NO2-ROKS.inp -746.41195758854076 OK ( 0.33 sec) hf_z.inp -499.28113628477752 OK ( 0.36 sec) h2o_meta.inp -0.127588615393E+02 OK ( 3.37 sec) H2O-PDDG.inp -327.87747718063764 OK ( 0.10 sec) b2h6_pm6.inp -191.26932146375452 OK ( 0.31 sec) ch2o_pm6.inp -440.23051289700743 OK ( 0.26 sec) hcn_pm6.inp -314.52868313880822 OK ( 0.25 sec) md.inp -233.396761017515018 OK ( 2.73 sec) O2-ROKS-PM6.inp -580.14588779285589 OK ( 0.44 sec) hcl.inp -279.22122951626676 OK ( 9.14 sec) hcl_ot.inp -279.22471953337561 OK ( 17.27 sec) hcl_z.inp -279.21403016786411 OK ( 8.65 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/SE/regtest-2-1 (125 of 256) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-lrigpw (145 of 256) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/ATOM/regtest-2 (144 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246289279 OK ( 7.91 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080372851 OK ( 9.43 sec) CH3-BP-CAUCHY.inp -7.36936246289280 OK ( 8.24 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080372851 OK ( 9.26 sec) CH4-BP-MO_DIAG.inp -8.07859057522352 OK ( 4.81 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522352 OK ( 4.78 sec) CH4-BP-NONE.inp -8.07630758920041 OK ( 5.05 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-admm-2 (128 of 256) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-lrigpw-2 (146 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-md-extrap extrap-1.inp -34.29743948288448 OK ( 1.66 sec) extrap-2.inp -34.29743973262727 OK ( 1.98 sec) extrap-3.inp -34.29743973259222 OK ( 1.81 sec) extrap-4.inp -23.96814208874568 OK ( 1.92 sec) extrap-5.inp -34.29743973259222 OK ( 1.81 sec) extrap-6.inp -34.29743996643142 OK ( 1.72 sec) extrap-7.inp -24.76644638274718 OK ( 2.00 sec) extrap-8.inp -34.29743818524954 OK ( 1.51 sec) extrap-9.inp -34.29743969070998 OK ( 2.14 sec) extrap-10.inp -34.29743973259222 OK ( 1.76 sec) extrap-1-far.inp -34.03789137521024 OK ( 1.60 sec) extrap-2-far.inp -34.03789135561563 OK ( 1.47 sec) extrap-3-far.inp -34.03789135566730 OK ( 1.57 sec) extrap-4-far.inp -34.03789135567715 OK ( 1.58 sec) extrap-5-far.inp -34.03789135566730 OK ( 1.59 sec) extrap-6-far.inp -34.03789123925030 OK ( 1.67 sec) extrap-7-far.inp -34.03789133026788 OK ( 1.78 sec) extrap-8-far.inp -34.03789135566646 OK ( 1.51 sec) extrap-9-far.inp -34.03789156693585 OK ( 2.04 sec) extrap-10-far.inp -34.03789135566730 OK ( 1.56 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-md-extrap (133 of 256) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-admm-3 (147 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245524883 OK ( 8.86 sec) CH3-BP-NONE_DM.inp -7.36784986949244 OK ( 8.15 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787150447 OK ( 9.17 sec) CH4-BP-NONE_DM.inp -8.07630758920059 OK ( 4.88 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364429 OK ( 5.56 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448824589 OK ( 4.45 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554813 OK ( 5.84 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-admm-dm (132 of 256) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-cdft-3 (148 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/SE/regtest H2O-MNDO.inp -351.41062851273364 OK ( 0.09 sec) c2h4.inp -311.78373390456738 OK ( 0.09 sec) ch2o.inp -475.58698781898693 OK ( 0.16 sec) ch4.inp -180.05471494670985 OK ( 0.09 sec) ch4-restart.inp -180.05471494670988 OK ( 0.08 sec) h2o.inp -348.56201315272000 OK ( 0.29 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.42 sec) h2op.inp -325.35457974557710 OK ( 0.14 sec) hcn.inp -346.49686119222838 OK ( 0.12 sec) hf.inp -499.98506659307861 OK ( 0.32 sec) nh4.inp -256.98965446201601 OK ( 0.18 sec) st.inp -2068.33296095465676 OK ( 0.82 sec) ch4-ot.inp -180.05385433112997 OK ( 0.31 sec) h2o_lsd-ot.inp -348.56201309940201 OK ( 4.99 sec) O-ROKS.inp -316.09951999999998 OK ( 0.07 sec) O2-ROKS.inp -641.56947944509704 OK ( 0.36 sec) NO2-ROKS.inp -746.41195754911723 OK ( 0.36 sec) c2h4_rm1.inp -306.76506723638983 OK ( 0.10 sec) h2op_2.inp -329.25843413632299 OK ( 0.96 sec) h2po4.inp -2630.34613336930852 OK ( 3.39 sec) geom.inp -5484.98115383712957 OK ( 4.84 sec) b2h6_pm6.inp -191.26932146375498 OK ( 0.29 sec) ch2o_pm6.inp -440.23051289700965 OK ( 0.26 sec) hcn_pm6.inp -314.52868313880600 OK ( 0.26 sec) H2O-MNDOD.inp -351.41062850631806 OK ( 0.36 sec) hcl.inp -277.98253318495540 OK ( 0.18 sec) brcl.inp -421.70439235613475 OK ( 0.42 sec) sih_x.inp -96.26092844300446 OK ( 0.25 sec) sih_y.inp -96.26092844300443 OK ( 0.23 sec) tio.inp -349.24954119989445 OK ( 0.38 sec) tio_noheader.inp -349.24954119989445 OK ( 0.34 sec) H2O-MNDO-si.inp -351.41062850810096 OK ( 0.10 sec) H2O-MNDO-si-nc.inp -351.41062851273364 OK ( 0.10 sec) h2o_gks.inp -312.50238362395925 OK ( 0.10 sec) h2o_gks_p.inp -312.50255232278255 OK ( 1.22 sec) h2o_gks_e.inp -312.28506268669287 OK ( 1.15 sec) ice-ewald-mol.inp -2502.02061965270195 OK ( 0.52 sec) ice-ewald-nomol.inp -2502.02061965270104 OK ( 0.50 sec) ice-ewald-r_cut.inp -2502.01852258319195 OK ( 0.49 sec) dimer_atprop.inp -697.08211512089224 OK ( 1.04 sec) h2o_vib.inp 1922.908914 OK ( 2.25 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/SE/regtest (130 of 256) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-gw-cubic (149 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134796 OK ( 31.91 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400041280 OK ( 14.13 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-ps-implicit-2-3 (135 of 256) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-double-hybrid-1 (150 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674841393 OK ( 4.94 sec) H2O-meta.inp -17.16168353864566 OK ( 5.12 sec) H2O-meta_res0.inp -17.16173774136355 OK ( 2.25 sec) H2O-meta_res1.inp -17.16200759021188 OK ( 1.32 sec) H2O-meta_res2.inp -17.16019189138902 OK ( 3.11 sec) H2O-meta_res3.inp -17.16211383661780 OK ( 3.00 sec) H2O-tpss.inp -34.47564039699694 OK ( 2.42 sec) H2O-tpss_new.inp -34.47564039699694 OK ( 2.25 sec) farming.inp - OK ( 4.08 sec) H2O-meta_coord.inp -0.171568202244E+02 OK ( 5.34 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 2.99 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 3.26 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-gpw-2-2 (136 of 256) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-mp2-4 (151 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 7.62 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 11.45 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 10.28 sec) NO2-EPR-keys-1.inp -0.137161E-02 OK ( 6.97 sec) H2Om.inp -75.90112324269239 OK ( 9.50 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-epr-1 (137 of 256) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-sym-3 (152 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 2.23 sec) dftd3_t5.inp -0.00012095226817 OK ( 2.34 sec) dftd3_t6.inp -84.2986351038 OK ( 4.69 sec) dftd3_t7.inp -84.2986244998 OK ( 4.69 sec) dftd3_t8.inp -0.00115782786021 OK ( 7.57 sec) dftd3_t9.inp -0.00115772641844 OK ( 2.80 sec) dftd3_t10.inp -0.00117296325816 OK ( 2.85 sec) dftd3_t11.inp -84.2986400085 OK ( 4.94 sec) dftd3_t12.inp -0.00117296325816 OK ( 2.77 sec) dftd3_t13.inp -0.00045037056834 OK ( 0.80 sec) dftd3_t14.inp -0.00022349123009 OK ( 0.87 sec) argon-vdW-DF1.inp -85.01056741077612 OK ( 1.69 sec) argon-vdW-DF2.inp -85.17259771466482 OK ( 1.52 sec) argon-vdW-DF-cx.inp -84.51209337687465 OK ( 1.48 sec) argon-vdW-DF1-C09.inp -84.47124087399084 OK ( 1.47 sec) argon-vdW-DF-optB88.inp -84.80655410403897 OK ( 2.50 sec) argon-vdW-DF-optPBE.inp -84.80939078848493 OK ( 2.68 sec) argon-vdW-DF2-b86r.inp -84.59933848151863 OK ( 1.47 sec) argon-vdW-DF-cx0p.inp -42.28866253952496 OK ( 20.07 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-dft-vdw-corr-2 (126 of 256) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-gpw-6-4 (153 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.33 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 0.86 sec) nh3-meta-ref.inp - OK ( 0.51 sec) nh3-meta-ref2.inp - OK ( 0.18 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 0.87 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 0.86 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 0.94 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 0.95 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 0.93 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 0.99 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 0.76 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.12 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.36 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.36 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.36 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.35 sec) H2O-restraint_3x3.inp 0.769155421056E-03 OK ( 0.12 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.34 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.35 sec) loop.inp -0.110975214201E+01 OK ( 0.47 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.37 sec) cyhex.inp 0.334467445119E-01 OK ( 0.46 sec) cycbut.inp 0.146699955633E+00 OK ( 0.45 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.15 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.16 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.15 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.16 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.17 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.17 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.30 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.19 sec) acn_respa.inp -0.161228239673E+00 OK ( 0.75 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.32 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 1.05 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.49 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.32 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.31 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 0.96 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 0.94 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.22 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.19 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 0.81 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 0.87 sec) nh3-meta-walks_1r.inp 0.955868401522E-02 OK ( 0.92 sec) nh3-meta-walks_2r.inp 0.146633526522E-01 OK ( 0.80 sec) H2O-meta-combine.inp 0.104312613924E-02 OK ( 0.24 sec) lewis.inp -25.423499443424969 OK ( 0.84 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-4 (138 of 256) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/LIBTEST (154 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155342416855497 OK ( 9.10 sec) H2O_B2PLYP.inp -76.294872753305569 OK ( 6.11 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-double-hybrid-1 (150 of 256) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-5-vib (155 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.14 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.23 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.16 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.40 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.16 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.26 sec) al2o3.inp -0.281494799779E+03 OK ( 0.73 sec) al2o3-res.inp -0.281518554272E+03 OK ( 2.12 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.49 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.47 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.49 sec) nh3_dist_npt.inp -0.612567549413E+00 OK ( 0.56 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.31 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.36 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.32 sec) cu_eam_3.inp -0.089118611086518 OK ( 3.02 sec) NaCl.inp -0.754271873807E+02 OK ( 0.57 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.47 sec) water_2_TS.inp -0.0007023080 OK ( 3.42 sec) water_2_TS_CG.inp -0.0034700359 OK ( 7.96 sec) argon.inp -0.0001787063 OK ( 2.46 sec) 2d_pot.inp -0.3565466437 OK ( 0.16 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.51 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.50 sec) ace_ala_nme-amber.inp -0.1257394724 OK ( 0.57 sec) agpt.inp -0.292077327941E+01 OK ( 1.01 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.18 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.06 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.06 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-3 (139 of 256) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-hfx-stress (156 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223310 OK ( 7.93 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401855 OK ( 3.35 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312668 OK ( 3.49 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702231 OK ( 8.54 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245544317 OK ( 2.65 sec) Li-hybrid-MCY3.inp -7.46323602712950 OK ( 12.94 sec) Ne-hybrid-MCY3.inp -128.86159937474977 OK ( 4.22 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-hybrid-3 (140 of 256) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-admm-1 (157 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.26 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 ( 0.28 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.24 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 ( 0.27 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.27 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 ( 0.28 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.28 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 ( 0.27 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 ( 0.28 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.27 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-excl-R (141 of 256) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-sym-4 (158 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.24 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 ( 0.25 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 ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.25 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 ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.25 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 ( 0.24 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.24 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 ( 0.22 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 ( 0.24 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.24 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 ( 0.25 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.22 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 ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.24 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 ( 0.28 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.24 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-excl-G (143 of 256) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-sym-2 (159 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557463658 OK ( 9.85 sec) H2O_ADMM_MP2.inp -17.098151921437886 OK ( 11.74 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-mp2-4 (151 of 256) done in 23.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166135153 OK ( 0.93 sec) C4H10-qmmm-gauss-1.inp -27.99615935895864 OK ( 0.66 sec) C4H10-qmmm-gauss-2.inp -14.5644203759 OK ( 0.92 sec) C4H10-qmmm-gauss-3.inp -16.28646466218858 OK ( 1.65 sec) C4H10-qmmm-gauss-4.inp -14.20640099629947 OK ( 1.60 sec) C4H10-qmmm-gauss-5.inp -14.20640099629950 OK ( 1.67 sec) C4H10-qmmm-gauss-6.inp -14.20640099629962 OK ( 1.64 sec) C4H10-qmmm-gauss-7.inp -14.93841856898770 OK ( 1.58 sec) C4H10-qmmm-gauss-9.inp -14.5593809075 OK ( 0.90 sec) C4H10-qmmm-gauss-10.inp -58.7819435512 OK ( 1.12 sec) C4H10-qmmm-gauss-11.inp -69.4186451941 OK ( 2.20 sec) C11H24-qmmm-gauss-0.inp -27.4305594837 OK ( 2.22 sec) sio2-qmmm-gauss-1.inp -487.25602647620701 OK ( 2.18 sec) sio2-qmmm-gauss-2.inp -487.31898447629760 OK ( 2.16 sec) sio2-qmmm-gauss-3.inp -488.02714101493734 OK ( 1.14 sec) constr.inp -28.2314151412 OK ( 4.11 sec) C4H10-qmmm-gauss-12.inp -14.20640099629959 OK ( 1.62 sec) constr_hb_mm.inp -30.72831524242602 OK ( 2.87 sec) constr_hb_qm.inp -30.55019251857214 OK ( 2.98 sec) water_3_dist.inp -0.171314409831E+02 OK ( 1.26 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QMMM/QS/regtest-3 (142 of 256) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-gapw-3 (160 of 256) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-sym-5 (161 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-cdft-3 HeH-noconstraint.inp -3.01067446615058 OK ( 2.23 sec) HeH-cdft-state-1.inp 0.048406444550 OK ( 2.92 sec) HeH-cdft-state-2.inp 1.819391902441 OK ( 3.13 sec) HeH-mixed-cdft-1.inp 509.054275707397 OK ( 0.61 sec) HeH-mixed-cdft-2.inp 509.054275707397 OK ( 0.61 sec) HeH-mixed-cdft-3.inp 544.950180204600 OK ( 0.63 sec) HeH-mixed-cdft-11.inp 616.641603572889 OK ( 0.62 sec) HeH-mixed-cdft-4.inp -2.432588089626469 OK ( 0.89 sec) HeH-mixed-cdft-5.inp -2.432588089626469 OK ( 0.86 sec) HeH-mixed-cdft-6.inp -2.438344396867021 OK ( 2.90 sec) HeH-mixed-cdft-7.inp -2.438344396867021 OK ( 3.00 sec) HeH-mixed-cdft-12.inp -2.84548287253425 OK ( 0.63 sec) HeH-mixed-cdft-8.inp 509.054275707396 OK ( 0.81 sec) HeH-mixed-cdft-9.inp -2.432588089626467 OK ( 1.10 sec) HeH-mixed-cdft-10.inp -2.438344396867000 OK ( 3.70 sec) HeH-mixed-cdft-13.inp -2.84548287253425 OK ( 0.77 sec) HeH-mixed-cdft-14.inp -2.432588089626467 OK ( 1.13 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-cdft-3 (148 of 256) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-ri-laplace-mp2 (162 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198121 OK ( 5.66 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522352 OK ( 4.95 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105474 OK ( 5.36 sec) CH4-BP-CAUCHY.inp -8.07859057522352 OK ( 4.87 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105474 OK ( 5.41 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554813 OK ( 5.69 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003345607 OK ( 5.90 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-admm-3 (147 of 256) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-pexsi (163 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.38 sec) He_1.inp -1.399307796698 OK ( 0.04 sec) He_2.inp -1.336212351224 OK ( 0.04 sec) He_3.inp -1.416270865184 OK ( 0.07 sec) He_4.inp -1.344280962964 OK ( 0.06 sec) He_5.inp -1.408879880907 OK ( 0.07 sec) F_1.inp -24.171954774816 OK ( 0.13 sec) F_2.inp -24.171954774816 OK ( 0.14 sec) F_3.inp -24.171954774816 OK ( 0.14 sec) F_4.inp -23.517790822115 OK ( 0.11 sec) F_5.inp -23.437623684262 OK ( 0.11 sec) U.inp -25598.253318868752 OK ( 8.89 sec) Ru.inp -15.9518066199 OK ( 3.40 sec) Ru_basis.inp -15.951806619855 OK ( 0.11 sec) Ru_conf.inp -15.9897774741 OK ( 5.38 sec) atom_1.inp -0.462506882641 OK ( 0.09 sec) atom_2.inp -0.356859139125 OK ( 0.10 sec) atom_3.inp -0.462506882641 OK ( 0.08 sec) atom_4.inp -0.146531730136 OK ( 0.10 sec) atom_5.inp -0.462506882641 OK ( 0.10 sec) atom_c1.inp -0.460470116001 OK ( 0.06 sec) atom_c2.inp -0.348633649362 OK ( 0.06 sec) atom_c3.inp -0.460470116001 OK ( 0.06 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 -24.243036046115 OK ( 0.37 sec) slater_3.inp -2.838751324071 OK ( 0.04 sec) slater_4.inp 8.063992740899 OK ( 0.07 sec) slater_5.inp 109583.1142107928 OK ( 0.08 sec) slater_6.inp 3762956.0617632801 OK ( 0.23 sec) slater_7.inp -2.8616551247 OK ( 1.20 sec) slater_8.inp -0.1875976021 OK ( 0.09 sec) slater_9.inp -525.7615443522 OK ( 0.41 sec) slater_10.inp -2.841058209720 OK ( 0.03 sec) Hg.inp -19601.624766751098 OK ( 4.07 sec) C.inp -37.799871796427 OK ( 0.34 sec) C_ADMM.inp -37.758721798836 OK ( 0.34 sec) C_tpss.inp -37.801438870459 OK ( 0.43 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/ATOM/regtest-2 (144 of 256) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-sym-1 (164 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.08 sec) c_27_CdSb.inp - OK ( 0.11 sec) c_27_Cementite.inp - OK ( 0.12 sec) c_27_CNCl.inp - OK ( 0.10 sec) c_27_Co2Si.inp - OK ( 0.14 sec) c_27_CrB.inp - OK ( 0.08 sec) c_27_Cu3Sb.inp - OK ( 0.09 sec) c_27_CuSbS2.inp - OK ( 0.14 sec) c_27_CuTe.inp - OK ( 0.07 sec) c_27_Fe2C.inp - OK ( 0.08 sec) c_27_FeB.inp - OK ( 0.10 sec) c_27_FeS2.inp - OK ( 0.10 sec) c_27_Ga3Pt5.inp - OK ( 0.11 sec) c_27_GeS.inp - OK ( 0.08 sec) c_27_gPu.inp - OK ( 0.07 sec) c_27_HgCl2.inp - OK ( 0.10 sec) c_27_I2.inp - OK ( 0.06 sec) c_27_KCNS.inp - OK ( 0.12 sec) c_27_MgB2C2.inp - OK ( 0.20 sec) c_27_MgB4.inp - OK ( 0.12 sec) c_27_MnP.inp - OK ( 0.08 sec) c_27_MoPt2.inp - OK ( 0.09 sec) c_27_PbCl2.inp - OK ( 0.10 sec) c_27_PtSn4.inp - OK ( 0.09 sec) c_27_ReSi2.inp - OK ( 0.09 sec) c_27_Sb2O3.inp - OK ( 0.11 sec) c_27_Sb2S3.inp - OK ( 0.10 sec) c_27_sGa.inp - OK ( 0.05 sec) c_27_SnS.inp - OK ( 0.07 sec) c_27_SSi2.inp - OK ( 0.07 sec) c_27_TiO2.inp - OK ( 0.14 sec) c_27_TiS2.inp - OK ( 0.09 sec) c_27_TlF.inp - OK ( 0.06 sec) c_28_aHg.inp - OK ( 0.06 sec) c_28_arsenic.inp - OK ( 0.06 sec) c_28_bPo.inp - OK ( 0.05 sec) c_28_CO.inp - OK ( 0.07 sec) c_28_corundum.inp - OK ( 0.09 sec) c_28_CoU.inp - OK ( 0.08 sec) c_28_CuPt.inp - OK ( 0.09 sec) c_28_Ga4Ni.inp - OK ( 0.10 sec) c_28_NH3.inp - OK ( 0.10 sec) c_28_NiSSb.inp - OK ( 0.13 sec) c_29_Al12W.inp - OK ( 0.11 sec) c_29_aN2.inp - OK ( 0.05 sec) c_29_BC8.inp - OK ( 0.06 sec) c_29_bixbyite.inp - OK ( 0.22 sec) c_29_SC16.inp - OK ( 0.09 sec) c_29_skutterudite.inp - OK ( 0.11 sec) c_2_aPu.inp - OK ( 0.09 sec) c_2_Cf.inp - OK ( 0.06 sec) c_2_P2I4.inp - OK ( 0.07 sec) c_31_aMn.inp - OK ( 0.18 sec) c_31_AsCu3S4.inp - OK ( 0.12 sec) c_31_C3Pu2.inp - OK ( 0.12 sec) c_31_cl16.inp - OK ( 0.08 sec) c_31_Cu5Zn8.inp - OK ( 0.14 sec) c_31_Fe4C.inp - OK ( 0.09 sec) c_31_MgAgAs.inp - OK ( 0.14 sec) c_31_MgSnCu4.inp - OK ( 0.13 sec) c_31_SiF4.inp - OK ( 0.07 sec) c_31_sulvanite.inp - OK ( 0.09 sec) c_31_zincblende.inp - OK ( 0.10 sec) c_32_Ag2O.inp - OK ( 0.09 sec) c_32_aPo.inp - OK ( 0.07 sec) c_32_aReO3.inp - OK ( 0.09 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-sym-3 (152 of 256) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-rpa-cubic-scaling (165 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-gw-cubic G0W0_H2O_PBE0.inp 16.66 OK ( 6.36 sec) G0W0_H2O_PBE_periodic.inp 16.42 OK ( 11.04 sec) G0W0_OH_PBE.inp 11.65 OK ( 9.59 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 3.54 sec) G0W0_OH_PBE_svd.inp 11.65 OK ( 9.86 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-gw-cubic (149 of 256) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-cdft-4-3 (166 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.16 sec) wat_freq_norot.inp 1736.710173 OK ( 0.17 sec) wat_freq_freeze.inp -37.593284 OK ( 0.14 sec) wat_mode_sel.inp 3370.329819 OK ( 0.13 sec) wat_mode_sel_range.inp 7.162315 OK ( 0.13 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.56 sec) N3dye_geoopt.inp 0.5616272352 OK ( 13.26 sec) N3dye_vib_bfgs.inp 1503.824303 OK ( 2.90 sec) N3dye_vib_bfgs2.inp 1721.151838 OK ( 1.10 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.17 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.12 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.35 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 1.16 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.35 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-5-vib (155 of 256) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-1-2 (167 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664197 OK ( 2.24 sec) c8_broy.inp -43.77621008751602 OK ( 2.30 sec) c8_broy_gop.inp -44.22132785405603 OK ( 4.76 sec) c8_broy_gapw.inp -41.31719460954809 OK ( 4.20 sec) c8_broy_gapw_gop.inp -41.82739236902519 OK ( 8.41 sec) Ne_nlcc_md.inp -70.15254024270200 OK ( 6.01 sec) c8_broy_elpa.inp -43.77621008751602 OK ( 2.27 sec) Ne_GAPW_nlcc_md.inp -70.17028025545557 OK ( 5.79 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-gpw-6-4 (153 of 256) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-1-3 (168 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731285824 OK ( 9.31 sec) H2_tz2p_lri_diag.inp -1.05776908392644 OK ( 2.69 sec) H2_tz2p_lri_ot.inp -1.10263848159466 OK ( 2.56 sec) O2_opt_lribas.inp 0.0001055025 OK ( 3.67 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 3.74 sec) O2_debug_ints.inp - OK ( 4.15 sec) H2O_lri_stress.inp -17.14960221353791 OK ( 2.67 sec) H2O_lri_inv_autoselect.inp -17.14529622380445 OK ( 1.27 sec) H2O_lri_shg.inp -10.25090613732855 OK ( 2.04 sec) H2O_lri_molopt.inp -17.16068960786963 OK ( 10.45 sec) H2O_lri_ppl.inp 0.00096169 OK ( 9.64 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-lrigpw (145 of 256) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-rtp-2 (169 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.09 sec) c_17_rutile.inp - OK ( 0.08 sec) c_17_sCrFe.inp - OK ( 0.30 sec) c_17_SeTl.inp - OK ( 0.10 sec) c_17_Si2U3.inp - OK ( 0.10 sec) c_17_SiU3.inp - OK ( 0.07 sec) c_17_TCC.inp - OK ( 0.06 sec) c_17_ThH2.inp - OK ( 0.08 sec) c_17_V4Zn5.inp - OK ( 0.11 sec) c_17_zircon.inp - OK ( 0.12 sec) c_1_AsKSe2.inp - OK ( 0.13 sec) c_1_FeS2.inp - OK ( 0.09 sec) c_21_bainite.inp - OK ( 0.09 sec) c_21_bquartz.inp - OK ( 0.09 sec) c_21_CrSi2.inp - OK ( 0.07 sec) c_21_Mg2Ni.inp - OK ( 0.10 sec) c_22_Al5C3N.inp - OK ( 0.12 sec) c_22_bgraphite.inp - OK ( 0.06 sec) c_22_BN.inp - OK ( 0.06 sec) c_22_moissanite4.inp - OK ( 0.09 sec) c_22_moissanite6.inp - OK ( 0.10 sec) c_22_wurzite.inp - OK ( 0.07 sec) c_23_calcite.inp - OK ( 0.10 sec) c_23_Fe2P.inp - OK ( 0.10 sec) c_23_KAgCN2.inp - OK ( 0.17 sec) c_24_aLa.inp - OK ( 0.07 sec) c_24_AlB4Mg.inp - OK ( 0.12 sec) c_24_AlCCr2.inp - OK ( 0.12 sec) c_24_AlN3Ti4.inp - OK ( 0.13 sec) c_24_AsTi.inp - OK ( 0.09 sec) c_24_BNk.inp - OK ( 0.06 sec) c_24_CaCu5.inp - OK ( 0.08 sec) c_24_CaIn2.inp - OK ( 0.07 sec) c_24_CMo.inp - OK ( 0.10 sec) c_24_CoSn.inp - OK ( 0.08 sec) c_24_Ctb.inp - OK ( 0.07 sec) c_24_Cu2Te.inp - OK ( 0.07 sec) c_24_CuS.inp - OK ( 0.10 sec) c_24_graphite.inp - OK ( 0.07 sec) c_24_hcpA3.inp - OK ( 0.06 sec) c_24_idealo.inp - OK ( 0.09 sec) c_24_InNi2.inp - OK ( 0.08 sec) c_24_lavesC14.inp - OK ( 0.08 sec) c_24_lavesC36.inp - OK ( 0.14 sec) c_24_Li3N.inp - OK ( 0.08 sec) c_24_LiBC.inp - OK ( 0.11 sec) c_24_londsalite.inp - OK ( 0.07 sec) c_24_MoS2.inp - OK ( 0.07 sec) c_24_Na3As.inp - OK ( 0.08 sec) c_24_Ni3Sn.inp - OK ( 0.09 sec) c_24_NiAs.inp - OK ( 0.09 sec) c_24_sHex.inp - OK ( 0.07 sec) c_24_tridymite.inp - OK ( 0.09 sec) c_24_W2B5.inp - OK ( 0.12 sec) c_25_AgAuSe.inp - OK ( 0.11 sec) c_25_AlPS4.inp - OK ( 0.12 sec) c_25_BaS3.inp - OK ( 0.08 sec) c_27_aIrV.inp - OK ( 0.07 sec) c_27_aNp.inp - OK ( 0.10 sec) c_27_aS.inp - OK ( 0.12 sec) c_27_aU.inp - OK ( 0.06 sec) c_27_bP.inp - OK ( 0.06 sec) c_27_C3Cr7.inp - OK ( 0.22 sec) c_27_CaCl2.inp - OK ( 0.07 sec) c_27_CaTiO3.inp - OK ( 0.13 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-sym-2 (159 of 256) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-gpw-6-3 (170 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920483377 OK ( 7.21 sec) RI_laplace_MP2_CH3.inp -7.261764758834912 OK ( 8.18 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732493407 OK ( 8.22 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-ri-laplace-mp2 (162 of 256) done in 26.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.09 sec) c_8_Fe2P.inp - OK ( 0.11 sec) c_8_gSe.inp - OK ( 0.06 sec) c_8_Ni3S2.inp - OK ( 0.09 sec) c_9_LiNbO3.inp - OK ( 0.10 sec) c_9_moissanite.inp - OK ( 0.09 sec) c_9_NiS.inp - OK ( 0.08 sec) c_s24_CrCl3.inp - OK ( 0.13 sec) G_C1.inp - OK ( 0.06 sec) G_C2h.inp - OK ( 0.03 sec) G_C2.inp - OK ( 0.07 sec) G_C2v.inp - OK ( 0.05 sec) G_C3h.inp - OK ( 0.06 sec) G_C3.inp - OK ( 0.07 sec) G_C3v.inp - OK ( 0.06 sec) G_C4h.inp - OK ( 0.05 sec) G_C4.inp - OK ( 0.07 sec) G_C4v.inp - OK ( 0.06 sec) G_C5h.inp - OK ( 0.05 sec) G_C5.inp - OK ( 0.06 sec) G_C5v.inp - OK ( 0.06 sec) G_C6h.inp - OK ( 0.05 sec) G_C6.inp - OK ( 0.06 sec) G_C6v.inp - OK ( 0.05 sec) G_C7h.inp - OK ( 0.06 sec) G_C7.inp - OK ( 0.06 sec) G_C7v.inp - OK ( 0.04 sec) G_C8h.inp - OK ( 0.06 sec) G_C8.inp - OK ( 0.06 sec) G_C8v.inp - OK ( 0.07 sec) G_Ci.inp - OK ( 0.07 sec) G_Cinfv.inp - OK ( 0.05 sec) G_Cs.inp - OK ( 0.05 sec) G_D2d.inp - OK ( 0.04 sec) G_D2h.inp - OK ( 0.05 sec) G_D2.inp - OK ( 0.05 sec) G_D3d.inp - OK ( 0.05 sec) G_D3h.inp - OK ( 0.05 sec) G_D3.inp - OK ( 0.04 sec) G_D4d.inp - OK ( 0.06 sec) G_D4h.inp - OK ( 0.06 sec) G_D4.inp - OK ( 0.04 sec) G_D5d.inp - OK ( 0.05 sec) G_D5h.inp - OK ( 0.06 sec) G_D5.inp - OK ( 0.02 sec) G_D6d.inp - OK ( 0.05 sec) G_D6h.inp - OK ( 0.05 sec) G_D6.inp - OK ( 0.04 sec) G_D7d.inp - OK ( 0.05 sec) G_D7h.inp - OK ( 0.05 sec) G_D7.inp - OK ( 0.05 sec) G_D8d.inp - OK ( 0.05 sec) G_D8h.inp - OK ( 0.06 sec) G_D8.inp - OK ( 0.05 sec) G_Dinfh.inp - OK ( 0.06 sec) G_Ih.inp - OK ( 0.06 sec) G_I.inp - OK ( 0.11 sec) G_Kh.inp - OK ( 0.05 sec) G_Oh.inp - OK ( 0.05 sec) G_O.inp - OK ( 0.06 sec) G_S4.inp - OK ( 0.05 sec) G_S6.inp - OK ( 0.06 sec) G_S8.inp - OK ( 0.05 sec) G_Td.inp - OK ( 0.05 sec) G_Th.inp - OK ( 0.06 sec) G_T.inp - OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-sym-5 (161 of 256) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-hybrid-2 (172 of 256) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-15 (171 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679E+00 OK ( 13.97 sec) ch3.inp 2.83902801E+01 OK ( 7.40 sec) ch4-admm.inp -7.10694481E+00 OK ( 12.38 sec) h2o.inp 1.26297506E+01 OK ( 4.77 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-hfx-stress (156 of 256) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-dm-ls-scf-2 (173 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.27 sec) c_32_B6Cu.inp - OK ( 0.08 sec) c_32_BaHg11.inp - OK ( 0.14 sec) c_32_bcc.inp - OK ( 0.09 sec) c_32_bcristobalite.inp - OK ( 0.17 sec) c_32_Ca33Ge.inp - OK ( 0.18 sec) c_32_Ca7Ge.inp - OK ( 0.31 sec) c_32_causterite.inp - OK ( 0.20 sec) c_32_cferrite.inp - OK ( 0.66 sec) c_32_Cr23C6.inp - OK ( 0.53 sec) c_32_Cr3Si.inp - OK ( 0.10 sec) c_32_CsCl.inp - OK ( 0.09 sec) c_32_Cu2Mg.inp - OK ( 0.19 sec) c_32_Cu3Au.inp - OK ( 0.09 sec) c_32_diamond.inp - OK ( 0.13 sec) c_32_F3W3C.inp - OK ( 0.36 sec) c_32_fcc.inp - OK ( 0.15 sec) c_32_ferrite.inp - OK ( 0.23 sec) c_32_fluorite.inp - OK ( 0.24 sec) c_32_Ga4Ni3.inp - OK ( 0.26 sec) c_32_hausterite.inp - OK ( 0.24 sec) c_32_Heusler.inp - OK ( 0.41 sec) c_32_hferrite16.inp - OK ( 0.19 sec) c_32_hferrite54.inp - OK ( 0.25 sec) c_32_La2O3.inp - OK ( 0.13 sec) c_32_NaCl.inp - OK ( 0.24 sec) c_32_NbO.inp - OK ( 0.10 sec) c_32_NiTi2.inp - OK ( 0.28 sec) c_32_Pt3O4.inp - OK ( 0.11 sec) c_32_Sb2Tl7.inp - OK ( 0.17 sec) c_32_Si34.inp - OK ( 0.27 sec) c_32_Si46.inp - OK ( 0.20 sec) c_32_spinel.inp - OK ( 0.26 sec) c_32_UB12.inp - OK ( 0.24 sec) c_3_Te.inp - OK ( 0.05 sec) c_4_PbZrO3.inp - OK ( 0.09 sec) c_5_AgAuTe4.inp - OK ( 0.09 sec) c_5_AlCl3.inp - OK ( 0.08 sec) c_5_AsCu3S4.inp - OK ( 0.13 sec) c_5_aSe.inp - OK ( 0.15 sec) c_5_AsGa.inp - OK ( 0.08 sec) c_5_AsK3S4.inp - OK ( 0.14 sec) c_5_Au5Mn2.inp - OK ( 0.07 sec) c_5_AuTe2.inp - OK ( 0.11 sec) c_5_B2Pd5.inp - OK ( 0.09 sec) c_5_bSe.inp - OK ( 0.09 sec) c_5_CdTe.inp - OK ( 0.05 sec) c_5_CeNiC2.inp - OK ( 0.11 sec) c_5_CuO.inp - OK ( 0.08 sec) c_5_FeCaSi2O6.inp - OK ( 0.16 sec) c_5_GeS2.inp - OK ( 0.10 sec) c_5_HgBr2.inp - OK ( 0.07 sec) c_5_KClO3.inp - OK ( 0.10 sec) c_5_NiTi.inp - OK ( 0.09 sec) c_5_O2.inp - OK ( 0.06 sec) c_5_P84.inp - OK ( 0.39 sec) c_5_PdSn2.inp - OK ( 0.08 sec) c_5_Pu.inp - OK ( 0.07 sec) c_5_ZrO2.inp - OK ( 0.09 sec) c_7_AgZn.inp - OK ( 0.09 sec) c_7_BiI3.inp - OK ( 0.08 sec) c_7_cubane.inp - OK ( 0.09 sec) c_7_FeTiO3.inp - OK ( 0.12 sec) c_7_PdAl.inp - OK ( 0.17 sec) c_8_AlF3.inp - OK ( 0.09 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-sym-4 (158 of 256) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-cdft-4-2 (174 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/LIBTEST test_01.inp - OK ( 7.43 sec) test_02.inp - OK ( 1.47 sec) test_pw.inp - OK ( 0.23 sec) test_pw_02.inp - OK ( 0.06 sec) test_pw_03.inp - OK ( 0.05 sec) test_pw_04.inp - OK ( 1.23 sec) test_pw_05.inp - OK ( 0.03 sec) test_cp_fm_gemm_01.inp - OK ( 0.15 sec) test_cp_fm_gemm_02.inp - OK ( 0.19 sec) eig.inp - OK ( 0.05 sec) dbcsr_mm_blas.inp - OK ( 0.07 sec) dbcsr_multistack.inp - OK ( 0.15 sec) dbcsr_types.inp - OK ( 0.17 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.34 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.31 sec) dbcsr_blocks_03.inp 21561533688.640671 OK ( 0.29 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.31 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.30 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.17 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.19 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.18 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.17 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.14 sec) dbcsr_io_1.inp - OK ( 0.08 sec) dbcsr_order_N.inp 1910924.8949438382 OK ( 2.79 sec) test_eri_mme_accuracy.inp - OK ( 2.39 sec) test_eri_mme_accuracy_longrange.inp - OK ( 2.60 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 2.46 sec) test_eri_mme_performance.inp - OK ( 3.65 sec) test_minimax.inp - OK ( 1.25 sec) test_shg_integrals_01.inp - OK ( 2.40 sec) test_shg_integrals_02.inp - OK ( 1.01 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/LIBTEST (154 of 256) done in 47.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38599555716347 OK ( 9.35 sec) 2H2O_dpa_2.inp -34.38594684281445 OK ( 9.50 sec) 2H2O_dpa_3.inp -34.38555826614240 OK ( 9.96 sec) 2H2O_dpa_4.inp -34.32111665630277 OK ( 8.43 sec) 2H2O_dpa_5.inp -34.38555846745914 OK ( 14.80 sec) 2H2O_dpa_6.inp -34.32111665710163 OK ( 13.28 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-lrigpw-2 (146 of 256) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/DFTB/regtest-nonscc (175 of 256) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-2 (176 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.09 sec) c_10_Al3Ni2.inp - OK ( 0.07 sec) c_10_aSm.inp - OK ( 0.06 sec) c_10_BaPtSb.inp - OK ( 0.10 sec) c_10_bB.inp - OK ( 0.61 sec) c_10_Bi2Te3.inp - OK ( 0.07 sec) c_10_bO2.inp - OK ( 0.06 sec) c_10_CaC6.inp - OK ( 0.08 sec) c_10_caswellsiverite.inp - OK ( 0.12 sec) c_10_Fe7W6.inp - OK ( 0.13 sec) c_10_H3Ho.inp - OK ( 0.13 sec) c_10_hgraphite.inp - OK ( 0.07 sec) c_10_LiNbO3.inp - OK ( 0.11 sec) c_10_Mo2B5.inp - OK ( 0.12 sec) c_10_omega.inp - OK ( 0.09 sec) c_10_WC.inp - OK ( 0.07 sec) c_12_Al2CdS4.inp - OK ( 0.10 sec) c_12_BPO4.inp - OK ( 0.09 sec) c_13_MoNi4.inp - OK ( 0.09 sec) c_13_PdS.inp - OK ( 0.11 sec) c_13_Te4Ti5.inp - OK ( 0.08 sec) c_14_cristaobalite.inp - OK ( 0.09 sec) c_14_keatite.inp - OK ( 0.13 sec) c_14_ST12.inp - OK ( 0.07 sec) c_15_BaS3.inp - OK ( 0.08 sec) c_15_chalcopyrite.inp - OK ( 0.12 sec) c_15_PZT.inp - OK ( 0.10 sec) c_15_stannite.inp - OK ( 0.12 sec) c_17_Al2Cu.inp - OK ( 0.08 sec) c_17_Al3Ti.inp - OK ( 0.09 sec) c_17_Al3Zr.inp - OK ( 0.10 sec) c_17_Al4Ba.inp - OK ( 0.08 sec) c_17_anatase.inp - OK ( 0.08 sec) c_17_aPa.inp - OK ( 0.05 sec) c_17_AsCuSiZr.inp - OK ( 0.13 sec) c_17_AuCu.inp - OK ( 0.09 sec) c_17_B50.inp - OK ( 0.27 sec) c_17_bBeO.inp - OK ( 0.09 sec) c_17_BCT5Si.inp - OK ( 0.06 sec) c_17_bNp.inp - OK ( 0.07 sec) c_17_bSn.inp - OK ( 0.06 sec) c_17_bU.inp - OK ( 0.09 sec) c_17_Cu2Sb.inp - OK ( 0.09 sec) c_17_CuTi3.inp - OK ( 0.09 sec) c_17_Ga2Hf.inp - OK ( 0.08 sec) c_17_gCuTi.inp - OK ( 0.09 sec) c_17_HoCoGa5.inp - OK ( 0.10 sec) c_17_In2S3.inp - OK ( 0.15 sec) c_17_In.inp - OK ( 0.06 sec) c_17_Ir3Si.inp - OK ( 0.10 sec) c_17_Mn12Th.inp - OK ( 0.11 sec) c_17_Mn3O4.inp - OK ( 0.11 sec) c_17_MoB.inp - OK ( 0.08 sec) c_17_MoSi2.inp - OK ( 0.09 sec) c_17_N2.inp - OK ( 0.06 sec) c_17_NbNi8.inp - OK ( 0.12 sec) c_17_NbP.inp - OK ( 0.08 sec) c_17_PbO.inp - OK ( 0.06 sec) c_17_PPr4.inp - OK ( 0.23 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-sym-1 (164 of 256) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/SE/regtest-4 (177 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615058 OK ( 2.06 sec) HeH-cdft-newton-fd1.inp -2.432124886434343 OK ( 7.45 sec) HeH-cdft-md-newton-1-1.inp -2.438122049202009 OK ( 4.15 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661488417 OK ( 4.51 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661488417 OK ( 4.38 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966301739 OK ( 5.68 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-cdft-4-3 (166 of 256) done in 32.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-gapw-3 CO.inp -113.27555193628908 OK ( 5.60 sec) CO_xastpxhh.inp -103.60211898341173 OK ( 15.53 sec) CO_xastpval.inp -113.27555193676133 OK ( 1.03 sec) CO_xastpxhh_loclist.inp -89.94440214383577 OK ( 3.23 sec) CO_xes_core1homo0.inp -112.77416154443765 OK ( 7.36 sec) CO_xes_core0.5.inp -103.51266887220304 OK ( 13.57 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-gapw-3 (160 of 256) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QMMM/QS/regtest-shell-pol (179 of 256) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-nmr-5 (178 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 1.11 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 1.09 sec) water_3_dist.inp -0.146090953012E-03 OK ( 1.12 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.26 sec) water_hbonds_dist.inp 0.757996144597E-04 OK ( 1.15 sec) ethene.inp 0.300193181240E-02 OK ( 0.43 sec) butane.inp 0.465913117368E-01 OK ( 1.26 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.49 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.39 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 1.15 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.46 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.32 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.30 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.34 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.30 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.16 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.34 sec) h2po4.inp -0.793833783008E+01 OK ( 0.67 sec) multi_psf.inp -0.379512460146E+01 OK ( 1.90 sec) multi_frag.inp -0.417322869047E+01 OK ( 4.24 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 2.50 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.24 sec) water_intern.inp 0.326709021725E-02 OK ( 0.11 sec) argon_msst.inp 0.400621469680E+03 OK ( 0.20 sec) argon_msst_damped.inp 0.393987889378E+03 OK ( 0.20 sec) h2.inp 0.0031286159 OK ( 0.04 sec) h2_parse.inp 0.0031286159 OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-1-2 (167 of 256) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-stress (180 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.44 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.63 sec) H+.inp 0.016349647995117 OK ( 0.48 sec) ef.inp 0.000237442973528 OK ( 0.05 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.28 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.14 sec) multipole_charge.inp -15.287642442896628 OK ( 0.08 sec) multipole_charge_check.inp -15.287641646632403 OK ( 0.07 sec) multipole_charge2.inp 6.596674009793626 OK ( 0.04 sec) multipole_charge3.inp 2.733060249900690 OK ( 0.04 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 ( 0.04 sec) multipole_quadrupole.inp -0.001005395772078 OK ( 0.04 sec) multipole_zero.inp 0.113890035603410 OK ( 0.05 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 2.38 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 1.71 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855519 OK ( 0.85 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717433 OK ( 3.03 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400947 OK ( 0.96 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 0.99 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783028 OK ( 3.83 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514104731 OK ( 3.68 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.27 sec) multipole_charge.dbg_f_real.inp -0.445548301020569 OK ( 0.56 sec) multipole_charge.dbg_f_rec.inp -0.448621623307337 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-1-3 (168 of 256) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-hirshfeld (181 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 1.26 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 1.85 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 1.32 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 1.20 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 1.18 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 1.37 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 0.71 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 1.22 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 0.56 sec) H2-rtp-efield.inp -0.82968796540244 OK ( 1.86 sec) H2-emd-efield.inp -0.894866854822E+00 OK ( 2.50 sec) H2-emd-efield-ramp.inp -0.886674608725E+00 OK ( 2.41 sec) H2-emd-efield-custom.inp -0.902238072010E+00 OK ( 2.32 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349549 OK ( 1.11 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701465897 OK ( 3.97 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-rtp-2 (169 of 256) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QMMM/QS/regtest-image (182 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246289280 OK ( 7.70 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246289279 OK ( 7.97 sec) CH3-BP-NONE.inp -7.36784986949244 OK ( 7.79 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794174099 OK ( 9.06 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636704035 OK ( 7.57 sec) CH3-BP-NO_CORR_GAPW.inp -38.83876742761801 OK ( 12.61 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 6.04 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-admm-1 (157 of 256) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/NEB/regtest-4 (183 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977748 OK ( 0.49 sec) ace_ala_nme_pm6_01.inp -67.527159993652958 OK ( 1.78 sec) ace_ala_nme_pm6_02.inp -67.527159993652958 OK ( 1.87 sec) ace_ala_nme_pm6_03.inp -67.527159993652958 OK ( 1.92 sec) ace_ala_nme_pm6_04.inp -67.527160019357098 OK ( 1.17 sec) ace_ala_nme_pm6_05.inp -67.527160019357098 OK ( 1.25 sec) ace_ala_nme_pm6_06.inp -67.527160019357098 OK ( 1.28 sec) ace_ala_nme_pm6_07.inp -67.527159822622934 OK ( 1.81 sec) ace_ala_nme_pm6_08.inp -67.527159402693314 OK ( 1.97 sec) ace_ala_nme_pm6_09.inp -67.527159402693314 OK ( 1.91 sec) ace_ala_nme_pm6_10.inp -67.527164714465016 OK ( 1.22 sec) ace_ala_nme_pm6_11.inp -67.527159837484305 OK ( 1.25 sec) ace_ala_nme_pm6_12.inp -67.527159837484305 OK ( 1.22 sec) H2O-32-dftb-trs4.inp -32.574186126112366 OK ( 0.33 sec) H2O-32-dftb-ls-5.inp -65.156508922081997 OK ( 0.47 sec) H2O-32-dftb-ls-6.inp -65.156509160977748 OK ( 0.53 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-dm-ls-scf-2 (173 of 256) done in 29.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.10 sec) ch2o-2.inp -5.82159061359820 OK ( 0.19 sec) ch2o-3.inp -5.81373413468792 OK ( 0.19 sec) ch2o-r.inp -5.81373413468792 OK ( 0.20 sec) h2-1.inp -0.70875565358819 OK ( 0.08 sec) h2-2.inp -0.70875565358819 OK ( 0.07 sec) h2-3.inp -0.70875565358819 OK ( 0.09 sec) h2-4.inp -0.71042952969308 OK ( 0.17 sec) h2o-32_1.inp -131.08636939008781 OK ( 0.57 sec) h2o-32_2.inp -131.07999691054354 OK ( 0.56 sec) h2o-32_3.inp -131.07520911566399 OK ( 0.41 sec) h2o-32_4.inp -131.07520911521172 OK ( 2.27 sec) MoS.inp -2.99616182900092 OK ( 0.36 sec) n2.inp -4.86560729572790 OK ( 0.79 sec) s2.inp -4.83731808711857 OK ( 0.29 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.13 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.36 sec) h2o-32_atprop.inp -131.08636939008781 OK ( 0.73 sec) co2_1.inp -8.55586246566685 OK ( 0.11 sec) co2_2.inp -8.55586246566686 OK ( 0.11 sec) co2_3.inp -8.55586246566686 OK ( 0.11 sec) si_kp1.inp -10.06358203475392 OK ( 0.97 sec) si_kp2.inp - OK ( 5.97 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/DFTB/regtest-nonscc (175 of 256) done in 26.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2148542142 OK ( 5.58 sec) si8_lsd_broy_wc_list.inp 992.1692767347 OK ( 5.94 sec) si8_lsd_broy_wc_list_rst.inp 991.9475503792 OK ( 5.79 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 5.53 sec) c8_kerker.inp -44.11857062837849 OK ( 1.34 sec) c8_pmix.inp -43.56688833744323 OK ( 1.32 sec) c8_pmix_gapw.inp -41.11266625407769 OK ( 2.30 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-gpw-6-3 (170 of 256) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-meta (184 of 256) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-mp2-2 (185 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615058 OK ( 2.09 sec) HeH-cdft-newton-fd1backward.inp -2.80098927742619 OK ( 2.00 sec) HeH-cdft-newton-fd2.inp -2.71320039709617 OK ( 2.49 sec) HeH-cdft-newton-fd1central.inp -2.76357563563971 OK ( 2.57 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852554325175 OK ( 6.63 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516495 OK ( 1.45 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211831940760 OK ( 8.33 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-cdft-4-2 (174 of 256) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-gpw-2-1 (187 of 256) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-ot-refine-2 (186 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581148 OK ( 3.38 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728245 OK ( 5.16 sec) CH3-hybrid-handh-lsd.inp -39.50416074421317 OK ( 4.52 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535511 OK ( 4.58 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303159 OK ( 4.70 sec) NE-hybrid-HSE03-lda.inp -128.91384797313987 OK ( 4.38 sec) NE-hybrid-HSE06-lda.inp -128.80112152310468 OK ( 4.14 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-hybrid-2 (172 of 256) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-dft-vdw-corr-1 (188 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/SE/regtest-4 4ring1.inp -596.99320526511588 OK ( 2.29 sec) 4ring2.inp -596.99253763017191 OK ( 2.29 sec) 5ring1.inp -747.21035426294873 OK ( 2.06 sec) 5ring2.inp -747.21035426294873 OK ( 2.13 sec) 5ring3.inp -747.20965558444232 OK ( 2.12 sec) 6ring1.inp -896.90110401255549 OK ( 2.13 sec) 6ring2.inp -896.90118006226896 OK ( 2.07 sec) 6ring3.inp -896.90058084917337 OK ( 2.06 sec) 6ring4.inp -896.90057395771305 OK ( 2.11 sec) 6ring5.inp -896.90289319870419 OK ( 2.10 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/SE/regtest-4 (177 of 256) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QMMM/DFTB/regtest (189 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-pexsi test_pexsi_md.inp -17.161733576721453 OK ( 9.91 sec) test_pexsi.inp -103.006481136691974 OK ( 5.70 sec) test_entropic_pexsi.inp -31.161826985064529 OK ( 15.91 sec) rho_mixing_pexsi.inp -43.839713739195105 OK ( 26.66 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-pexsi (163 of 256) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QMMM/xTB/regtest (190 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.29 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.37 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.35 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.11 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.14 sec) H2O-32_SPME_res_2.inp -0.589934803323E+00 OK ( 0.13 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.12 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.12 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.32 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.14 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.55 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.15 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.14 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.30 sec) water_IPBV.inp -0.774426618559E+01 OK ( 0.76 sec) water_IPBV_flex.inp -0.642809999235E+01 OK ( 0.66 sec) sod.inp 0.119421504330E+02 OK ( 0.47 sec) sod2.inp 0.119421504330E+02 OK ( 0.46 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 0.91 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 0.96 sec) nacl_wat.inp -0.911029622425E+01 OK ( 2.08 sec) H2O-ST_debug.inp 0.0000019781 OK ( 4.34 sec) H2O-32_SPME_fixed_clv.inp -0.802202744327E-04 OK ( 0.36 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.36 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 3.76 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 3.84 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.74 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-2 (176 of 256) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-gpw-9 (191 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 2.63 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 2.58 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 1.74 sec) o2-gapw-uks-1.inp 0.754484E+03 OK ( 6.36 sec) o2-gapw-uks-3.inp 0.106838E+04 OK ( 6.26 sec) o2-gapw-uks-4.inp 0.766170E+03 OK ( 3.77 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-nmr-5 (178 of 256) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QMMM/QS/regtest-gapw (192 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429777280 OK ( 13.41 sec) input_shell.inp -178.836492433358529 OK ( 13.51 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QMMM/QS/regtest-shell-pol (179 of 256) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-cdft-4-1 (193 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641576939 OK ( 0.51 sec) htest_2.inp -17.14603641576939 OK ( 0.51 sec) htest_3.inp -17.14603641576939 OK ( 0.57 sec) htest_4.inp -17.14603641576939 OK ( 0.49 sec) htest_5.inp -17.14603641576939 OK ( 0.53 sec) htest_6.inp -17.14603641576939 OK ( 0.69 sec) htest_7.inp -17.13771713040774 OK ( 0.72 sec) htest_8.inp -17.13771713040774 OK ( 0.73 sec) htest_9.inp -17.13771713040774 OK ( 0.91 sec) hlsd_1.inp -16.81101156919300 OK ( 0.93 sec) hlsd_2.inp -16.81101156919300 OK ( 1.25 sec) hlsd_3.inp -16.81101156919300 OK ( 0.92 sec) hlsd_4.inp -16.81101156919300 OK ( 0.97 sec) hlsd_5.inp -16.81101156919300 OK ( 1.17 sec) hlsd_6.inp -16.80070757657564 OK ( 1.36 sec) hlsd_7.inp -16.80070757657564 OK ( 1.38 sec) hlsd_8.inp -16.80070757657564 OK ( 1.67 sec) hlsd_9.inp -16.80070757657564 OK ( 1.69 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-hirshfeld (181 of 256) done in 27.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260922 OK ( 2.41 sec) 2gly_IT-NEB-CV.inp -1.78745287521152 OK ( 3.48 sec) 2gly_IT-NEB-CV-res.inp -1.79824935429376 OK ( 1.57 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379294768206 OK ( 6.61 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84420358861041 OK ( 5.62 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/NEB/regtest-4 (183 of 256) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/TMC/regtest (195 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.432173E-02 OK ( 3.03 sec) LiH-stress-lda-uks.inp -5.413E-02 OK ( 4.68 sec) LiH-stress-pbe-rks.inp 3.105924E-01 OK ( 4.30 sec) LiH-stress-pbe-uks.inp 1.151E-01 OK ( 8.42 sec) SiC-stress-pbe-nlcc.inp -1.846324E+01 OK ( 3.38 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-stress (180 of 256) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-1-1 (196 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117666934 OK ( 0.36 sec) h2o_ot_chol_diis_1.inp -17.13847256793131 OK ( 0.43 sec) h2o_ot_lwdn_1.inp -17.09607220195587 OK ( 0.38 sec) h2o_ot_lwdn_diis_1.inp -17.13832134599279 OK ( 0.40 sec) o2_ot_chol_1.inp -31.70785812512160 OK ( 0.48 sec) o2_ot_chol_diis_1.inp -31.82229826057908 OK ( 0.58 sec) o2_ot_lwdn_1.inp -31.70373819277021 OK ( 0.50 sec) o2_ot_lwdn_diis_1.inp -31.81621403028390 OK ( 0.60 sec) h2o_ot_precond_2.inp -15.99989407894976 OK ( 0.18 sec) h2o_ot_precond_3.inp -15.99989407894976 OK ( 0.19 sec) h2o_ot_precond_5.inp -15.99918948158305 OK ( 0.20 sec) h2o_ot_precond_6.inp -15.99918948158305 OK ( 0.17 sec) h2o_ot_precond_7.inp -15.97103079410609 OK ( 0.21 sec) h2o_ot_precond_8.inp -15.97103079410609 OK ( 0.21 sec) h2o_ot_precond_10.inp -16.03148125381919 OK ( 0.19 sec) h2o_ot_precond_11.inp -16.03148125381919 OK ( 0.20 sec) no_ot_precond_2.inp -24.42342773825242 OK ( 0.27 sec) no_ot_precond_3.inp -24.42342773825242 OK ( 0.27 sec) no_ot_precond_5.inp -24.52785846603322 OK ( 0.29 sec) no_ot_precond_6.inp -24.52785846603322 OK ( 0.29 sec) no_ot_precond_7.inp -24.50843741738434 OK ( 0.31 sec) no_ot_precond_8.inp -24.50843741738434 OK ( 0.30 sec) no_ot_precond_10.inp -24.51330398784121 OK ( 0.30 sec) no_ot_precond_11.inp -24.51330398784121 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-ot-refine-2 (186 of 256) done in 19.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.541352 OK ( 4.81 sec) H2-vib_tc.inp -5.75138548 OK ( 5.06 sec) H2O-2.inp -17.14619644954590 OK ( 1.06 sec) H2O-3.inp -17.14553123459409 OK ( 1.15 sec) H2O-4.inp -17.14677584574921 OK ( 1.16 sec) ZrO.inp -62.20520122489680 OK ( 0.95 sec) Ar-12.inp -21.04251999575907 OK ( 1.08 sec) Ar-13.inp -21.12624107439710 OK ( 0.97 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-gpw-2-1 (187 of 256) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QMMM/QS/regtest-4 (194 of 256) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-14 (198 of 256) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-chi-1 (197 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976103 OK ( 5.09 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976103 OK ( 5.44 sec) Cu-H2-qmmm-image-2.inp -1.15440438006408 OK ( 5.03 sec) Cu-H2-qmmm-image-3.inp -1.11673069976121 OK ( 7.99 sec) Cu-H2-qmmm-image-4.inp -1.11520145054302 OK ( 1.97 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QMMM/QS/regtest-image (182 of 256) done in 29.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.47 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.47 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.44 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.45 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.46 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.47 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.45 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.46 sec) fixed_points.inp 17.200199874623529 OK ( 0.03 sec) mtd_test0.inp -0.752844452880E-02 OK ( 8.40 sec) mtd_test0_hill.inp -0.827793953456E-02 OK ( 8.43 sec) mtd_test0_cuthill.inp -0.876148634899E-02 OK ( 8.93 sec) mtd_test0_hillslow.inp -0.975271933341E-02 OK ( 8.52 sec) mtd_test0_cuthillslow.inp -0.980794744892E-02 OK ( 8.67 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-15 (171 of 256) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-10 (199 of 256) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-ot-refine (200 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.17 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.17 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.15 sec) wdimmc_nonscc.inp -4.10169797261566 OK ( 0.16 sec) epc_1.inp -4.07357205844602 OK ( 0.19 sec) epc_2.inp -4.07355023693330 OK ( 0.16 sec) epc_3.inp -4.10500910796087 OK ( 0.16 sec) epc_4.inp -4.07358020377115 OK ( 0.22 sec) fdeb_1.inp - OK ( 1.20 sec) fdeb_2.inp - OK ( 1.25 sec) fdeb_3.inp - OK ( 1.13 sec) fdeb_4.inp - OK ( 1.54 sec) fdeb_5.inp - OK ( 1.10 sec) fdeb_6.inp - OK ( 1.52 sec) fdeb_7.inp - OK ( 1.95 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QMMM/DFTB/regtest (189 of 256) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-cdft-1 (201 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612482546 OK ( 14.16 sec) H2O-02.inp -17.157097357547684 OK ( 11.74 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-mp2-2 (185 of 256) done in 28.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390000E+02 OK ( 21.82 sec) acid_water_meta.inp -79.84585655592817 OK ( 4.38 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-meta (184 of 256) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-mp2-1 (203 of 256) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QMMM/SE/regtest_2 (202 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.29 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.28 sec) wdimmc_scc.inp -5.76659939309740 OK ( 0.28 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 0.29 sec) epc_1.inp -5.77019903377017 OK ( 0.31 sec) epc_2.inp -5.77017237051011 OK ( 0.26 sec) epc_3.inp -5.77019903377017 OK ( 0.32 sec) epc_4.inp -5.77021119370206 OK ( 0.36 sec) fdeb_1.inp - OK ( 1.42 sec) fdeb_2.inp - OK ( 1.41 sec) fdeb_3.inp - OK ( 1.24 sec) fdeb_4.inp - OK ( 1.67 sec) fdeb_5.inp - OK ( 1.21 sec) fdeb_6.inp - OK ( 1.64 sec) fdeb_7.inp - OK ( 2.15 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QMMM/xTB/regtest (190 of 256) done in 21.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/TMC/regtest TMC_walltime.inp 0.71136711932820296 OK ( 2.03 sec) TMC_1pot_H2ONH4.inp 0.20328768924022117 OK ( 0.13 sec) TMC_prot_reorder.inp 4.7761910846989535 OK ( 0.80 sec) TMC_atom_swap_test.inp 0.84895905876093902 OK ( 0.26 sec) TMC_PT.inp 0.55029051152245489 OK ( 0.24 sec) TMC_NPT.inp 4.4183527090890706 OK ( 0.26 sec) TMC_NPT_2pot.inp 4.7682876287348019 OK ( 0.71 sec) TMC_NPT_2pot_2.inp 4.7658426157334564 OK ( 0.76 sec) TMC_NPT_2pot_PT.inp 4.7855708318741730 OK ( 0.40 sec) TMC_sub_box.inp - OK ( 0.61 sec) TMC_test_restart_0.inp 0.56475525941138938 OK ( 0.11 sec) TMC_test_restart_1.inp 0.55218050338752289 OK ( 0.16 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/TMC/regtest (195 of 256) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-gapw-2 (204 of 256) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QMMM/QS/regtest-2-erf (205 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052094083 OK ( 3.24 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.38 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.14 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.12 sec) dftd2_t4.inp -0.02785607360072 OK ( 2.15 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.47 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.26 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.50 sec) dftd3src1.inp -0.02610167828267 OK ( 4.42 sec) dftd3src2.inp -0.01190472609911 OK ( 11.77 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-dft-vdw-corr-1 (188 of 256) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-md-lgvregion (206 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615058 OK ( 2.13 sec) HeH-cdft-secant.inp -2.43380161366941 OK ( 3.05 sec) HeH-cdft-broyden-bt1.inp -2.43247404298136 OK ( 4.98 sec) HeH-cdft-broyden-bt2.inp -2.43226496743084 OK ( 4.90 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270788180976 OK ( 3.61 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-cdft-4-1 (193 of 256) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QMMM/QS/regtest-2-swave (207 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.27 sec) pot_input.inp 0.427871243040E-01 OK ( 0.08 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.12 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.12 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.12 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.12 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.12 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.12 sec) gmax.inp -0.108299222629E+01 OK ( 0.15 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.16 sec) argon_muc.inp -0.417066334171E+00 OK ( 1.27 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 1.28 sec) argon.inp -0.211229963864E+00 OK ( 1.12 sec) argon_npt.inp -0.205974024480E+00 OK ( 1.08 sec) water_1.inp 0.374760458659E-02 OK ( 1.41 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.21 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.20 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.19 sec) water_2.inp 0.268336530288E-02 OK ( 1.26 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 1.38 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-1-1 (196 of 256) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-8 (208 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 2.59 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 2.61 sec) O2-uks-chi-gpw-1.inp 0.102373E+03 OK ( 5.54 sec) O2-uks-chi-gpw-2.inp 0.102373E+03 OK ( 5.31 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-chi-1 (197 of 256) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-cdft-2 (209 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046728113 OK ( 3.58 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973526 OK ( 3.13 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475012 OK ( 11.97 sec) H2O-qmmm-hfx.inp -0.176043379385E+02 OK ( 6.00 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QMMM/QS/regtest-gapw (192 of 256) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-almo-eda (210 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 1.15 sec) argon-nose.inp -0.169562375558E+00 OK ( 1.32 sec) argon-csvr.inp -0.170032262039E+00 OK ( 1.16 sec) argon-gle.inp -0.178882251343E+00 OK ( 1.26 sec) argon-gle_r.inp -0.170320310331E+00 OK ( 1.29 sec) water_mm3.inp 0.003534941656640 OK ( 0.03 sec) lamol.inp 0.734695738723E+00 OK ( 1.95 sec) imp_test_11.inp 0.804574647188983 OK ( 0.04 sec) imp_test_12.inp 0.804574647188983 OK ( 0.13 sec) imp_test_21.inp 0.804574647188983 OK ( 0.05 sec) imp_test_22.inp 0.804574647188983 OK ( 0.04 sec) opbend_test.inp 3.691532536434223 OK ( 0.18 sec) 11_exvdw_12_exei.inp 1.750198649929873 OK ( 0.06 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.06 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 ( 0.06 sec) 12_exvdw_12_exei_list_2_c.inp 1.750198649929873 OK ( 0.06 sec) 12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.06 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.05 sec) ignore.inp -0.911636536623E-06 OK ( 0.14 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-14 (198 of 256) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-gauss (211 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10962552566519 OK ( 22.04 sec) C2H4_GRRM.inp -13.92453880691065 OK ( 0.33 sec) h2o_GRRM.inp 1465.664690 OK ( 1.66 sec) C2H4_frozen_GRRM.inp -13.92453880691065 OK ( 0.36 sec) h2o_frozen_GRRM.inp 872.278455 OK ( 1.23 sec) C2H4_SCINE.inp -13.13721155237883 OK ( 0.64 sec) h2o_SCINE.inp 1465.664690 OK ( 1.67 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-gpw-9 (191 of 256) done in 32.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440731388 OK ( 3.03 sec) crys_per_qmmm_anal.inp -0.03306937241443 OK ( 3.00 sec) crys_per_qmmm_spln.inp -0.03306936676773 OK ( 3.06 sec) crys_per_qmmm_none.inp -0.08375440731412 OK ( 1.73 sec) acn-qmmm-re.inp -14.78512402427616 OK ( 1.01 sec) acn-conn-1.inp -291.98859621175689 OK ( 3.09 sec) wat_nacl.inp -16.691503876219247 OK ( 2.98 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QMMM/QS/regtest-4 (194 of 256) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/SE/regtest-3-3 (212 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830622523 OK ( 0.93 sec) h2o_ot_refine_2.inp -17.09533893326599 OK ( 0.86 sec) h2o_ot_refine_diis_1.inp -17.16034285285233 OK ( 1.00 sec) h2o_ot_refine_diis_2.inp -17.13286784413787 OK ( 1.04 sec) o2_ot_refine_1.inp -31.50322326962442 OK ( 1.64 sec) o2_ot_refine_2.inp -31.29867256671145 OK ( 1.57 sec) o2_ot_refine_diis_1.inp -31.68975974949590 OK ( 1.86 sec) o2_ot_refine_diis_2.inp -31.26277230138733 OK ( 1.80 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 1.58 sec) o2_ot_refine_roks.inp -31.23722653728601 OK ( 1.56 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-ot-refine (200 of 256) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-ot-1-vib (214 of 256) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-epr-2 (213 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668711 OK ( 2.30 sec) water-cdft-1.inp 7.980507208154 OK ( 0.53 sec) water-cdft-2.inp 7.980507208154 OK ( 0.57 sec) water-cdft-3.inp 7.980507208154 OK ( 0.54 sec) water-cdft-4.inp 7.980507208154 OK ( 0.56 sec) water-cdft-5.inp 7.980507208154 OK ( 0.53 sec) water-cdft-6.inp 7.980507208154 OK ( 0.52 sec) water-cdft-9.inp 9.993315307080 OK ( 7.21 sec) water-cdft-7.inp 7.895327942825 OK ( 0.52 sec) water-cdft-8.inp 7.980463707323 OK ( 0.50 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-cdft-1 (201 of 256) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-elpa-qr (215 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 0.86 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 0.93 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 1.02 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 0.97 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.76 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 0.98 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 0.86 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 0.96 sec) Si_tersoff_qmmm.inp -3418.06809308960010 OK ( 4.85 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QMMM/SE/regtest_2 (202 of 256) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-all-electron (216 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.23 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.24 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.21 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.24 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.27 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.23 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 0.85 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 0.86 sec) nh3-meta-2.inp 0.646119453308E-02 OK ( 0.89 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 0.83 sec) nh3-meta-4.inp 0.152944525815E-01 OK ( 1.53 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 2.01 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 1.84 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.28 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 1.10 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 1.01 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 1.06 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-10 (199 of 256) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-hybrid-1 (217 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.160043260993866 OK ( 4.70 sec) Cubic_RPA_H2O_check_filtering.inp -17.160043260992829 OK ( 4.62 sec) Cubic_RPA_H2O_check_group_sizes.inp -17.157441957882650 OK ( 4.36 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159935990806 OK ( 3.77 sec) Cubic_RPA_CH3.inp -7.415769100925195 OK ( 8.14 sec) Cubic_RPA_H2O_standard_svd.inp -17.160037457343019 OK ( 4.70 sec) Cubic_RPA_H2O_trunc.inp -17.160104846595480 OK ( 5.69 sec) RPA_kpoints_H2O.inp -17.384611910789232 OK ( 19.58 sec) RPA_kpoints_H2O_non_zero_group_sizes.inp -17.384611923796623 OK ( 22.42 sec) RPA_kpoints_from_Gamma_H2O.inp -17.384614969128982 OK ( 10.89 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-rpa-cubic-scaling (165 of 256) done in 94.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/FARMING/regtest-1 (218 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796692 OK ( 0.41 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061196072 OK ( 0.40 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560862246 OK ( 0.39 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633922 OK ( 0.39 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602230405 OK ( 0.40 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653664 OK ( 0.39 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584684 OK ( 0.42 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178600 OK ( 0.42 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069126081 OK ( 0.42 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474165067 OK ( 0.43 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340555361 OK ( 0.41 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093564 OK ( 0.43 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456139047 OK ( 0.43 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773840 OK ( 0.44 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146546 OK ( 0.48 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718382166 OK ( 0.46 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753631511 OK ( 0.44 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QMMM/QS/regtest-2-erf (205 of 256) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/TMC/regtest_ana_post_proc (219 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235012424 OK ( 8.33 sec) Li.inp -7.442887463667669 OK ( 11.98 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-mp2-1 (203 of 256) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/FE/regtest-1 (220 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350376127469 OK ( 1.63 sec) langevin_regions-2.inp -34.29677997265435 OK ( 1.62 sec) langevin_regions-3.inp -34.28350376127469 OK ( 1.61 sec) langevin_regions-4.inp -34.28727275621166 OK ( 1.65 sec) langevin_regions-5.inp -34.36743837328397 OK ( 2.27 sec) langevin_regions-6.inp -34.36335765695709 OK ( 2.35 sec) langevin_regions-7.inp -34.37404052082774 OK ( 2.29 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-md-lgvregion (206 of 256) done in 18.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994162 OK ( 1.95 sec) NO2-ROKS.inp -203.77833570926927 OK ( 4.74 sec) C-levelshift.inp -37.44694658478117 OK ( 2.17 sec) H2-pbe-restart-run.inp -0.60698327541571 OK ( 6.01 sec) H2-pbe-restart-rerun.inp -0.60698327541577 OK ( 1.63 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-gapw-2 (204 of 256) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-9 (221 of 256) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-ot-refine-3 (222 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/TMC/regtest_ana_post_proc TMC_ana_create_traj_without_ana.inp - OK ( 0.40 sec) TMC_ana_density.inp 0.13965929400215982 OK ( 0.09 sec) TMC_ana_G_R.inp 5.1211942058198472E-003 OK ( 0.10 sec) TMC_ana_dip_cl.inp 0.24431502075681544 OK ( 0.07 sec) TMC_ana_deviation.inp 0.76812571375286065 OK ( 0.07 sec) TMC_ana_all.inp 0.76812571375286065 OK ( 0.13 sec) TMC_ana_extend_trajectory.inp - OK ( 0.38 sec) TMC_ana_restart.inp 0.75766069922260437 OK ( 0.14 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/TMC/regtest_ana_post_proc (219 of 256) done in 5.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130708 OK ( 0.38 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329912 OK ( 0.41 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208430419 OK ( 0.40 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743679 OK ( 0.42 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733718 OK ( 0.38 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918724425 OK ( 0.36 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301942 OK ( 0.41 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786991167 OK ( 0.40 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974590 OK ( 0.45 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888606 OK ( 0.43 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760650 OK ( 0.41 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635717047 OK ( 0.41 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153532483 OK ( 0.42 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491836 OK ( 0.41 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954617379 OK ( 0.43 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259602524 OK ( 0.43 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799581 OK ( 0.45 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QMMM/QS/regtest-2-swave (207 of 256) done in 15.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-gauss gsscs-gsscs.inp -0.157193249321371 OK ( 0.04 sec) gss-gsscs.inp -0.178953914220066 OK ( 0.04 sec) gss-gss.inp -0.141427140569007 OK ( 0.03 sec) gss-pntcs.inp -0.166636417376163 OK ( 0.04 sec) pntcs-gsscs.inp -0.206348926910702 OK ( 0.03 sec) pntcs-pntcs.inp -0.202570939121215 OK ( 0.04 sec) pnt-gsscs.inp -0.213789292944910 OK ( 0.04 sec) pnt-gss.inp -0.191065289715061 OK ( 0.03 sec) pnt-pntcs.inp -0.206857725628395 OK ( 0.04 sec) pnt-pnt.inp -0.205901899421172 OK ( 0.04 sec) gcd.gcd.inp -0.237489897094127 OK ( 0.04 sec) gcd.pcd.inp -0.210803365501400 OK ( 0.04 sec) gc_.gcd.inp -0.195304427242750 OK ( 0.04 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 ( 0.03 sec) pcd.pcd.inp -0.247802765044786 OK ( 0.04 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 ( 0.04 sec) pc_.pq_.inp -0.251871329336476 OK ( 0.04 sec) p_d.g_d.inp 0.001676117356686 OK ( 0.04 sec) p_d.p_d.inp 0.003912081049702 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-gauss (211 of 256) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-as (224 of 256) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-11 (223 of 256) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-rtp-1 (225 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 2.46 sec) G87_2.inp -0.145433971013E+01 OK ( 2.39 sec) G96.inp -0.136974966200E+01 OK ( 2.46 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 2.37 sec) water.inp -0.217671791224E-04 OK ( 1.28 sec) water_vel.inp 0.326955141886E-03 OK ( 1.28 sec) water_2.inp 0.210987116850E-02 OK ( 1.36 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-8 (208 of 256) done in 17.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/FARMING/regtest-1 farming-1.inp - OK ( 0.82 sec) farming-2.inp - OK ( 0.79 sec) farming-3.inp - OK ( 0.58 sec) farming-4.inp - OK ( 0.79 sec) farming-5.inp - OK ( 1.25 sec) farming-6.inp - OK ( 0.49 sec) farming-7.inp - OK ( 0.89 sec) farming-8.inp - OK ( 0.84 sec) farming-9.inp - OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/FARMING/regtest-1 (218 of 256) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-13 (226 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615057 OK ( 2.17 sec) He+-noconstraint.inp -2.05007934458371 OK ( 0.57 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.60 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.47 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.54 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.48 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.54 sec) HeH-cdft-9.inp 0.000000000000 OK ( 0.60 sec) HeH-cdft-5.inp 0.1451730893011 OK ( 1.10 sec) HeH-cdft-6.inp 0.1451730893011 OK ( 1.13 sec) HeH-cdft-7.inp 0.1451730893011 OK ( 1.10 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.46 sec) HeH-cdft-10.inp -0.000000000000 OK ( 0.61 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-cdft-2 (209 of 256) done in 17.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073641197 OK ( 15.40 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-almo-eda (210 of 256) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-cdft-3-1 (229 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377880918 OK ( 1.89 sec) wfn_ex2.inp -636.12635360967454 OK ( 1.82 sec) wfn_ex3.inp -636.12635356502778 OK ( 2.04 sec) wfn_ex4.inp -636.12635359100284 OK ( 2.15 sec) H2O-4.inp -636.04298707893042 OK ( 3.19 sec) LiH.inp 1.045281E+01 OK ( 0.85 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/SE/regtest-3-3 (212 of 256) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-nmr-3 (227 of 256) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-mom-1 (230 of 256) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/NEB/regtest-2 (228 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 2.51 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 3.14 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 7.71 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-all-electron (216 of 256) done in 16.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 3.48 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 3.33 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 3.27 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/FE/regtest-1 (220 of 256) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-pao-3 (232 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088576 OK ( 3.21 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104159 OK ( 3.24 sec) H2O-hybrid-pbe0.inp -76.31995335312668 OK ( 3.41 sec) H2O-hybrid-b3lyp.inp -76.37338940401855 OK ( 3.30 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-hybrid-1 (217 of 256) done in 16.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 7.75 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 3.44 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 4.46 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-epr-2 (213 of 256) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/optimize_input/regtest-1 (233 of 256) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/NEB/regtest-1 (231 of 256) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-spin-spin-1 (234 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.47 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.33 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.29 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.48 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.42 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.30 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.49 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.34 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.29 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.37 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.30 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.32 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-9 (221 of 256) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-properties/resp (235 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-elpa-qr si128-elpa.inp 0.24150048520094 OK ( 5.51 sec) si128-elpa-qr.inp 0.24150048520094 OK ( 5.02 sec) si128-elpa-qr-unsafe.inp 0.24150048520094 OK ( 5.83 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-elpa-qr (215 of 256) done in 18.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715681653 OK ( 0.55 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715681654 OK ( 0.54 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200231917 OK ( 0.94 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200231917 OK ( 0.90 sec) h2o_ot_refine_3.inp -17.08884672062652 OK ( 0.37 sec) h2o_ot_refine_4.inp -17.11857283462035 OK ( 0.36 sec) o2_ot_refine_3.inp -31.60858514412410 OK ( 0.56 sec) o2_ot_refine_4.inp -31.58768162894826 OK ( 0.52 sec) h2o_ot_precond_1.inp -16.05766867320427 OK ( 0.22 sec) h2o_ot_precond_2.inp -16.06790080245651 OK ( 0.20 sec) h2o_ot_precond_3.inp -16.02559849773785 OK ( 0.20 sec) h2o_ot_precond_4.inp -15.85782186381703 OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-ot-refine-3 (222 of 256) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/SE/regtest-3-1 (237 of 256) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-nmr-2 (236 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.27 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.29 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.29 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.28 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.30 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.27 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.33 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.28 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.30 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.26 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.29 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.28 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.26 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-11 (223 of 256) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-field (238 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.11 sec) driver.inp 0.1072347063760515E+03 OK ( 0.41 sec) driver-restart.inp 0.1076965059321589E+03 OK ( 0.67 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/optimize_input/regtest-1 (233 of 256) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/FE/regtest-3 (239 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564988 OK ( 1.97 sec) H2plus-rtp-1.inp -0.52809706564988 OK ( 0.89 sec) H2-rtp.inp -0.90223968349591 OK ( 1.22 sec) H2-emd.inp -0.902240019418E+00 OK ( 1.48 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 1.15 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 1.95 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-rtp-1 (225 of 256) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-optbas (240 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-as h2o.inp -17.12434837099558 OK ( 2.23 sec) be.inp -14.49107600944465 OK ( 8.57 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-as (224 of 256) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-elpa (241 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-13 pc-222.inp -0.105177118522E+02 OK ( 5.00 sec) check_ex_14.inp 0.005020140884419 OK ( 0.09 sec) test_ex_14.inp 0.005020140884419 OK ( 0.09 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.08 sec) H2O2_auto_excl.inp 1.344430914415782 OK ( 0.03 sec) H2O2_topo_excl.inp 1.351188670996930 OK ( 0.02 sec) SF6_auto_excl.inp 0.036554090374405 OK ( 0.03 sec) SF6_topo_excl.inp 0.050504879801888 OK ( 0.02 sec) Pt_1H2O_eam_tersoff.inp -0.323317211983553 OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-13 (226 of 256) done in 10.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153457 OK ( 1.05 sec) He_pao_initguess_exp.inp -2.888972913350902 OK ( 0.59 sec) He_pao_initguess_fock.inp -2.888972913350902 OK ( 0.62 sec) He_pao_initguess_rotinv.inp -2.888972913350902 OK ( 0.62 sec) He_pao_initguess_gth.inp -2.888972913350902 OK ( 0.61 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-pao-3 (232 of 256) done in 7.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-field efield.inp - OK ( 0.24 sec) dfield.inp - OK ( 0.16 sec) efield_md.inp 0.374760458659E-02 OK ( 1.17 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-field (238 of 256) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-linearscaling (242 of 256) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/SWARM/regtest-glbopt-1 (243 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-elpa H2O-6.inp -17.14603641576939 OK ( 0.50 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-elpa (241 of 256) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/TAMC/regtest (244 of 256) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS (245 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555815 OK ( 0.38 sec) H-0.inp -0.319258384771667 OK ( 0.13 sec) H2-0.inp -0.993280881213762 OK ( 0.26 sec) H2.inp -0.037305167769230 OK ( 0.22 sec) H2O-MNDO.inp -12.913048351744976 OK ( 0.86 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/SE/regtest-3-1 (237 of 256) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/NEB/regtest-3 (246 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604388 OK ( 1.45 sec) 2gly_DIIS-NEB.inp -2.62726002521110 OK ( 1.15 sec) 2gly_DIIS-SD-NEB.inp -0.92697352460279 OK ( 0.92 sec) 2gly_DIIS-SD-2.inp -1.06490775790877 OK ( 1.21 sec) 2gly_DIIS-DNEB.inp -1.91989337360661 OK ( 1.23 sec) 2gly_DIIS-SM.inp 1.75820641299357 OK ( 1.21 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/NEB/regtest-2 (228 of 256) done in 11.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615058 OK ( 2.14 sec) HeH-cdft-state-1.inp 0.048406444550 OK ( 2.69 sec) HeH-cdft-state-2-reversed.inp -1.819391902441 OK ( 2.99 sec) HeH-mixed-cdft-reversed-1.inp 616.641603572889 OK ( 0.81 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-cdft-3-1 (229 of 256) done in 12.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775319 OK ( 1.55 sec) 2gly_CI-NEB.inp -0.18925537289847 OK ( 1.40 sec) 2gly_EB-NEB.inp 49.27319370383144 OK ( 1.37 sec) 2gly_IT-NEB.inp 0.38518828458659 OK ( 1.13 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/NEB/regtest-1 (231 of 256) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QMMM/QS/regtest-lrigpw (248 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524416964 OK ( 1.07 sec) h2o_pbe_mom_s1.inp -16.95846444424902 OK ( 1.00 sec) h2o_pbe_mom_s2.inp -16.85959056542187 OK ( 1.08 sec) h2o_pbe_mom_s3.inp -16.81975343064440 OK ( 0.98 sec) h2o_pbe_t1.inp -16.96729857609426 OK ( 1.21 sec) h2o_pbe_mom_t2.inp -16.87080862223539 OK ( 1.03 sec) h2o_pbe_mom_t3.inp -16.82720533369757 OK ( 1.01 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-mom-1 (230 of 256) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/FE/regtest-2 (249 of 256) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-fftw (250 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 4.93 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 2.71 sec) no-gapw-nics.inp 0.165144E+05 OK ( 1.88 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-nmr-3 (227 of 256) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-lsroks (247 of 256) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-quip (251 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-quip Quip_Cu_LJ.inp 1232949.871903293998912 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-quip (251 of 256) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/ATOM/regtest-libxc (252 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.28 sec) LJ10_minhop_2.inp -0.28422122E-01 OK ( 0.21 sec) LJ10_mincrawl_1.inp -0.28421893E-01 OK ( 1.26 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/SWARM/regtest-glbopt-1 (243 of 256) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-plumed2 (253 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 2.49 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 1.61 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/FE/regtest-3 (239 of 256) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-sto (254 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 0.68 sec) w3-filter.inp -51.14051793380914 OK ( 1.13 sec) w3-filter-2.inp -78.30555080270767 OK ( 0.43 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-linearscaling (242 of 256) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-ri-laplace-mp2-cubic (255 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.61 sec) CH3OH_periodic.inp 2.456029 OK ( 0.63 sec) graphite.inp -1.073313 OK ( 1.94 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.58 sec) graphite_REPEAT.inp 0.006058 OK ( 1.93 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-properties/resp (235 of 256) done in 9.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-fftw H2-big-1.inp -28.149134409271149 OK ( 1.31 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-fftw (250 of 256) done in 3.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-plumed2 water.inp -0.000549916245559 OK ( 0.25 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/Fist/regtest-plumed2 (253 of 256) done in 2.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/ATOM/regtest-libxc C_tpss_libxc.inp -37.642908568791 OK ( 0.44 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/ATOM/regtest-libxc (252 of 256) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-dm-ls-scf-4 (256 of 256) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 0.94 sec) ch4-gapw-issc-2.inp 0.1124132863258190E+01 OK ( 1.12 sec) no-gapw-issc-1.inp 0.2411285287352950E+03 OK ( 1.39 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 0.79 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 0.98 sec) he-polar-1.inp 0.136258E+02 OK ( 0.49 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-spin-spin-1 (234 of 256) done in 9.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 1.01 sec) 2gly_IT-NEB-res.inp 0.38518828458659 OK ( 1.16 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/NEB/regtest-3 (246 of 256) done in 4.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 5.19 sec) he2_bug_disp.inp 0.144732E+03 OK ( 1.37 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-nmr-2 (236 of 256) done in 8.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026095651 OK ( 2.03 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QMMM/QS/regtest-lrigpw (248 of 256) done in 3.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 2.35 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/FE/regtest-2 (249 of 256) done in 4.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-lsroks O2.inp -31.43642997434277 OK ( 2.50 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-lsroks (247 of 256) done in 4.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/TAMC/regtest dimer.inp -31.336010788148272 OK ( 4.82 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/TAMC/regtest (244 of 256) done in 7.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS C.inp -5.33863059845551 OK ( 5.04 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS (245 of 256) done in 6.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845333 OK ( 1.51 sec) opt-1.inp -.46916008E+03 OK ( 4.78 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-optbas (240 of 256) done in 8.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.009948 OK ( 1.39 sec) H2O-VIB-MS-INT-2.inp 0.009948 OK ( 1.43 sec) vib-mixed.inp 2160.694012 OK ( 4.68 sec) dip-mixed.inp -17.248506334900565 OK ( 1.20 sec) vib-int-mixed.inp 2284.491113 OK ( 18.87 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-ot-1-vib (214 of 256) done in 31.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-sto H2O_t1.inp -75.65968909945607 OK ( 3.81 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-sto (254 of 256) done in 6.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705902110 OK ( 0.83 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705902110 OK ( 0.68 sec) H2O-dft-ls-PROOT3.inp -17.031737715849740 OK ( 0.66 sec) H2O-dft-ls-PROOT4.inp -17.031737702667684 OK ( 0.68 sec) H2O-dft-ls-PROOT5.inp -17.031737600341970 OK ( 0.67 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706145989 OK ( 0.67 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706145989 OK ( 0.64 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706145989 OK ( 0.68 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706145911 OK ( 0.68 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706152427 OK ( 0.66 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-dm-ls-scf-4 (256 of 256) done in 11.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp -17.006591086720121 OK ( 6.01 sec) RI_laplace_cubic_MP2_CH3.inp -7.262098964944687 OK ( 7.03 sec) RI_laplace_cubic_MP2_CH3_svd.inp -7.262098964944691 OK ( 6.84 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/tests/QS/regtest-ri-laplace-mp2-cubic (255 of 256) done in 22.00 sec -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2020-01-23_19-54-24 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=107.46, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=38.562, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=29.0512, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=16.547, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=10.066, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=5.366, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3323 Number of NEW tests 0 Total number of tests 3323 GREPME 0 0 3323 0 3323 X Summary: correct: 3323 / 3323; 22min Status: OK -------------------------------------------------------------------------- Regtest took 1325.00 seconds. -------------------------------------------------------------------------- Thu Jan 23 20:16:28 UTC 2020 *************************** testing ended ******************************** Reading tracefile coverage.info Summary coverage rate: lines......: 84.4% (363413 of 430421 lines) functions..: 74.3% (8125 of 10936 functions) branches...: no data found Plot: name="cov", title="Test Coverage", ylabel="Coverage %" PlotPoint: name='lines', plot='cov', label='Lines', y=84.4, yerr=0 PlotPoint: name='funcs', plot='cov', label='Functions', y=74.3, yerr=0 Uploading artifacts... done EndDate: 2020-01-23 20:19:18+00:00