StartDate: 2019-06-07 11:02:35+00:00 CpuId: Intel Core i7-5000 Extreme Edition (Haswell R2) / Xeon E5-x600 / Xeon E5-4800 / Xeon E5-8800 v3 (Haswell-EP), 22nm CommitSHA: ae870c906034b09f53d7ede2bafee7955a8719bb CommitTime: 2019-06-07 09:11:51 +0200 CommitAuthor: Juerg Hutter CommitSubject: xTB regtests refactored (#406) Trying to pull image cp2k-toolchain... success :-) Trying to pull image cp2k-coverage-pdbg... image not found. #################### Building Image cp2k-coverage-pdbg #################### Sending build context to Docker daemon 73.22kB Step 1/11 : ARG TOOLCHAIN=cp2k/toolchain:latest Step 2/11 : FROM ${TOOLCHAIN} ---> 1428b2458635 Step 3/11 : WORKDIR /workspace ---> Running in 129d33acfcd7 Removing intermediate container 129d33acfcd7 ---> 90240ea6aa0c Step 4/11 : COPY ./scripts/install_basics.sh . ---> bc32384e1076 Step 5/11 : RUN ./install_basics.sh ---> Running in 2611fb5b3cc2 debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package multiarch-support. (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 ... 12811 files and directories currently installed.) Preparing to unpack .../multiarch-support_2.27-3ubuntu1_amd64.deb ... Unpacking multiarch-support (2.27-3ubuntu1) ... Setting up multiarch-support (2.27-3ubuntu1) ... Selecting previously unselected package liblzo2-2: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 ... 12814 files and directories currently installed.) Preparing to unpack .../0-liblzo2-2_2.08-1.2_amd64.deb ... Unpacking liblzo2-2:amd64 (2.08-1.2) ... Selecting previously unselected package libpopt0:amd64. Preparing to unpack .../1-libpopt0_1.16-11_amd64.deb ... Unpacking libpopt0:amd64 (1.16-11) ... Selecting previously unselected package rsync. Preparing to unpack .../2-rsync_3.1.2-2.1ubuntu1_amd64.deb ... Unpacking rsync (3.1.2-2.1ubuntu1) ... Selecting previously unselected package cmake-data. Preparing to unpack .../3-cmake-data_3.10.2-1ubuntu2_all.deb ... Unpacking cmake-data (3.10.2-1ubuntu2) ... Selecting previously unselected package libarchive13:amd64. Preparing to unpack .../4-libarchive13_3.2.2-3.1ubuntu0.3_amd64.deb ... Unpacking libarchive13:amd64 (3.2.2-3.1ubuntu0.3) ... Selecting previously unselected package libcurl4:amd64. Preparing to unpack .../5-libcurl4_7.58.0-2ubuntu3.7_amd64.deb ... Unpacking libcurl4:amd64 (7.58.0-2ubuntu3.7) ... Selecting previously unselected package libjsoncpp1:amd64. Preparing to unpack .../6-libjsoncpp1_1.7.4-3_amd64.deb ... Unpacking libjsoncpp1:amd64 (1.7.4-3) ... Selecting previously unselected package librhash0:amd64. Preparing to unpack .../7-librhash0_1.3.6-2_amd64.deb ... Unpacking librhash0:amd64 (1.3.6-2) ... Selecting previously unselected package libuv1:amd64. Preparing to unpack .../8-libuv1_1.18.0-3_amd64.deb ... Unpacking libuv1:amd64 (1.18.0-3) ... Selecting previously unselected package cmake. Preparing to unpack .../9-cmake_3.10.2-1ubuntu2_amd64.deb ... Unpacking cmake (3.10.2-1ubuntu2) ... Setting up libpopt0:amd64 (1.16-11) ... Setting up libuv1:amd64 (1.18.0-3) ... Setting up libcurl4:amd64 (7.58.0-2ubuntu3.7) ... Setting up cmake-data (3.10.2-1ubuntu2) ... Setting up librhash0:amd64 (1.3.6-2) ... 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. Processing triggers for libc-bin (2.27-3ubuntu1) ... Setting up liblzo2-2:amd64 (2.08-1.2) ... Setting up libjsoncpp1:amd64 (1.7.4-3) ... Setting up libarchive13:amd64 (3.2.2-3.1ubuntu0.3) ... Setting up cmake (3.10.2-1ubuntu2) ... Processing triggers for libc-bin (2.27-3ubuntu1) ... Removing intermediate container 2611fb5b3cc2 ---> 081cf165356a Step 6/11 : COPY ./scripts/install_coverage.sh . ---> c402758e66be Step 7/11 : RUN ./install_coverage.sh ---> Running in f853093b141b lcov-1.14.tar.gz: OK Removing intermediate container f853093b141b ---> c653b849f10b Step 8/11 : COPY ./scripts/install_regtest.sh . ---> d9e66f76f97a Step 9/11 : RUN ./install_regtest.sh local_coverage pdbg ---> Running in 6e8798c469b5 './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 6e8798c469b5 ---> 16d3a49b0ccc Step 10/11 : COPY ./scripts/ci_entrypoint.sh ./scripts/test_coverage.sh ./ ---> d48d51ba9e21 Step 11/11 : CMD ["./ci_entrypoint.sh", "./test_coverage.sh", "pdbg"] ---> Running in 6d5a3cad431e Removing intermediate container 6d5a3cad431e ---> 4b205bcdad2b Successfully built 4b205bcdad2b Successfully tagged gcr.io/cp2k-org-project/img_cp2k-coverage-pdbg-cpuid-131:gittree-a2f271b-buildargs-8e56be3 Pushing image cp2k-coverage-pdbg... done. #################### Running Image cp2k-coverage-pdbg #################### ========== Fetching Git Commit ========== From https://github.com/cp2k/cp2k * branch master -> FETCH_HEAD HEAD is now at ae870c9 xTB regtests refactored (#406) CommitSHA: ae870c906034b09f53d7ede2bafee7955a8719bb CommitTime: 2019-06-07 09:11:51 +0200 CommitAuthor: Juerg Hutter CommitSubject: xTB regtests refactored (#406) ========== 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 Fri Jun 7 11:14:16 UTC 2019 configuration: local_coverage-pdbg regtesting location summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15 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 = 1800 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: ae870c906034b09f53d7ede2bafee7955a8719bb Commmit SHA of submodule in exts/dbcsr: 6de25b481648968e56d3759715c7e61bcd9141fe Commmit SHA of submodule in exts/dbcsr/modules/tools/fprettify: 8f78aa8d3bcc2948f03bc3158ca8be7afe72f8f7 Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 679566c6a4b67d5484aafe2accd513b8bd9eacd8 CommitTime: 2019-06-07 09:11:51 +0200 CommitAuthor: Juerg Hutter CommitAuthorEmail: hutter@chem.uzh.ch CommitSubject: xTB regtests refactored (#406) --------------------------- 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 115756 115756 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-8.3.0/bin/gcc CXX = /opt/cp2k-toolchain/install/gcc-8.3.0/bin/g++ CPP = AR = ar -r FC = mpif90 LD = mpif90 # DFLAGS = -D__LIBXSMM -D__parallel -D__FFTW3 -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__LIBXC -D__HAS_smm_dnn -D__SCALAPACK -D__ELPA=201705 -D__LIBPEXSI -D__QUIP -D__SPGLIB -D__JSON -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-0.3.5/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.8/include' -I'/opt/cp2k-toolchain/install/libint-1.1.6/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.10.0/include' -I'/opt/cp2k-toolchain/install/elpa-2017.05.003/include/elpa-2017.05.003/modules' -I'/opt/cp2k-toolchain/install/elpa-2017.05.003/include/elpa-2017.05.003/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/json_fortran-7.0.0/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-0.3.5/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.8/include' -I'/opt/cp2k-toolchain/install/libint-1.1.6/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.10.0/include' -I'/opt/cp2k-toolchain/install/elpa-2017.05.003/include/elpa-2017.05.003/modules' -I'/opt/cp2k-toolchain/install/elpa-2017.05.003/include/elpa-2017.05.003/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/json_fortran-7.0.0/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-0.3.5/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/openblas-0.3.5/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-1.1.6/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libint-1.1.6/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-1.10.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.10.0/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-2017.05.003/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/elpa-2017.05.003/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/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/json_fortran-7.0.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/json_fortran-7.0.0/lib' LIBS = -ljsonfortran -lsymspg -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 -Wl,-Bstatic -lderiv -lint -Wl,-Bdynamic -lfftw3_mpi -lfftw3 -lmpi -lmpicxx -lopenblas -lstdc++ # FYPPFLAGS = -n --line-marker-format=gfortran5 -------------------------- Build-Tools ----------------------------------- =========== FC (pdbg) =========== mpif90 --version GNU Fortran (GCC) 8.3.0 Copyright (C) 2018 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-8.3.0/bin/gcc --version gcc (GCC) 8.3.0 Copyright (C) 2018 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 2.7.15rc1 ----------------------- External Modules --------------------------------- DBCSR Version: 2.0.0-alpha1 (2019-04-16) ---------------------------- 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-2019-06-07_11-14-15/make.out) make -j 32 ARCH=local_coverage VERSION=pdbg went fine (0 warnings) ------------------------ regtesting cp2k --------------------------------- ------------------------- dynamic libraries linked ----------------------- ldd /workspace/cp2k/regtesting/local_coverage/pdbg/../../..//exe/local_coverage/cp2k.pdbg : linux-vdso.so.1 (0x00007ffe937e8000) libjsonfortran.so.7.0 => /opt/cp2k-toolchain/install/json_fortran-7.0.0/lib/libjsonfortran.so.7.0 (0x00007fdb55590000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.12.2/lib/libsymspg.so.1 (0x00007fdb55345000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007fdb55141000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007fdb54f22000) libmpi.so.12 => /opt/cp2k-toolchain/install/mpich-3.3/lib/libmpi.so.12 (0x00007fdb549cb000) libmpicxx.so.12 => /opt/cp2k-toolchain/install/mpich-3.3/lib/libmpicxx.so.12 (0x00007fdb547a8000) libopenblas.so.0 => /opt/cp2k-toolchain/install/openblas-0.3.5/lib/libopenblas.so.0 (0x00007fdb53a18000) libstdc++.so.6 => /opt/cp2k-toolchain/install/gcc-8.3.0/lib64/libstdc++.so.6 (0x00007fdb5368f000) libmpifort.so.12 => /opt/cp2k-toolchain/install/mpich-3.3/lib/libmpifort.so.12 (0x00007fdb53450000) libgfortran.so.5 => /opt/cp2k-toolchain/install/gcc-8.3.0/lib64/libgfortran.so.5 (0x00007fdb52fe1000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007fdb52c43000) libgcc_s.so.1 => /opt/cp2k-toolchain/install/gcc-8.3.0/lib64/libgcc_s.so.1 (0x00007fdb52a2b000) libquadmath.so.0 => /opt/cp2k-toolchain/install/gcc-8.3.0/lib64/libquadmath.so.0 (0x00007fdb527eb000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007fdb523fa000) /lib64/ld-linux-x86-64.so.2 (0x00007fdb557bd000) librt.so.1 => /lib/x86_64-linux-gnu/librt.so.1 (0x00007fdb521f2000) libz.so.1 => /lib/x86_64-linux-gnu/libz.so.1 (0x00007fdb51fd5000) -------------------------------------------------------------------------- Copying tests into working directory ... Inside Docker, using normal copy ... done! CP2K supports: cp2kflags: libint fftw3 libxc pexsi elpa=201705 parallel mpi3 scalapack quip smm_dnn smm xsmm libderiv_max_am1=5 libint_max_am=6 no_abort spglib json Skipping SIRIUS/regtest-1 : missing required feature : sirius Skipping SIRIUS/regtest-1 : missing required feature : sirius Skipping QS/regtest-rma-3D : missing required feature : mpiranks==8 Skipping TMC/regtest_ana_on_the_fly : missing required feature : mpiranks>2 Skipping Fist/regtest-plumed2 : missing required feature : plumed2 Starting unit test in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/test/UNIT/libcp2k_unittest (1 of 240) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-ri-rpa-axk (2 of 240) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-cdft-hirshfeld-2 (3 of 240) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-cdft-hirshfeld (4 of 240) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/xTB/regtest-1 (5 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/UNIT/libcp2k_unittest (1 of 240) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/xTB/regtest-3 (7 of 240) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/xTB/regtest-2 (6 of 240) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/xTB/regtest-4 (8 of 240) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/xTB/regtest-5 (9 of 240) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-almo-strong (10 of 240) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-elpa-2 (11 of 240) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-cdft-5 (12 of 240) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-mp2-grad (15 of 240) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-kp-2 (16 of 240) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-pao-2 (17 of 240) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Pimd/regtest-1 (13 of 240) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Pimd/regtest-2 (14 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-elpa-2 H2O-elpa-redistribute.inp -16.973327967225572 OK ( 0.36 sec) H2O-elpa-redistribute-forced.inp -16.973327967225572 OK ( 0.35 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-elpa-2 (11 of 240) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-tddfpt-2 (18 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615058 OK ( 1.79 sec) He+-noconstraint.inp -2.05007934458371 OK ( 0.57 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.59 sec) HeH-cdft-1.inp 1.135281644087 OK ( 0.43 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.49 sec) HeH-cdft-3.inp 1.197176178268 OK ( 0.53 sec) HeH-cdft-4.inp 1.567706385954 OK ( 0.53 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-cdft-hirshfeld (4 of 240) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-p-efield (19 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-cdft-hirshfeld-2 HeH-noconstraint.inp -3.01067446615057 OK ( 1.58 sec) HeH-cdft-state-1.inp 0.161058337228 OK ( 1.38 sec) HeH-cdft-state-2.inp 1.849710970222 OK ( 2.53 sec) HeH-mixed-cdft-1.inp 204.357138289171 OK ( 0.69 sec) HeH-mixed-cdft-2.inp 154.149819064046 OK ( 0.70 sec) HeH-mixed-cdft-3.inp -2.80477609770105 OK ( 0.70 sec) HeH-mixed-cdft-8.inp 204.357138289171 OK ( 0.56 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-cdft-hirshfeld-2 (3 of 240) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-mp2-stress (20 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327563711 OK ( 1.05 sec) H2O-32-xtb-ls-2.inp -46.150675466684639 OK ( 0.64 sec) H2O-32-xtb-ls-3.inp -92.315985245115897 OK ( 0.63 sec) H2O-32-xtb-ls-4.inp -92.315984055511180 OK ( 0.75 sec) H2O-32-xtb-ls-5.inp -92.315984901303722 OK ( 0.73 sec) H2O-32-xtb-ls-6.inp -92.315984055511180 OK ( 0.75 sec) H2O-32-xtb-ls-7.inp -92.315984880743031 OK ( 0.73 sec) H2O-32-xtb-ls-8.inp -92.315984904028056 OK ( 0.78 sec) H2O-xtb-tc2-1.inp -92.315984177976247 OK ( 0.81 sec) H2O-xtb-tc2-2.inp -92.315984177974840 OK ( 0.70 sec) H2O-32-xtb-trs4.inp -46.150675498716296 OK ( 0.49 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498716296 OK ( 0.52 sec) h2o_vib.inp 1465.664690 OK ( 1.73 sec) tmol.inp -41.908538858132424 OK ( 0.99 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/xTB/regtest-4 (8 of 240) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-ri-rpa (21 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.244989274615342 OK ( 18.50 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-ri-rpa-axk (2 of 240) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-kg (22 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102482 OK ( 0.72 sec) He2H-cdft-state-1a.inp 1.594524947124 OK ( 2.11 sec) He2H-cdft-state-1b.inp 0.515235783269 OK ( 4.16 sec) He2H-cdft-state-2a.inp 1.994632273723 OK ( 3.71 sec) He2H-cdft-state-2b.inp 1.852668458841 OK ( 1.85 sec) He2H-mixed-cdft-1.inp -6.84813719597596 OK ( 1.45 sec) He2H-mixed-cdft-2.inp -7.90368524091168 OK ( 1.48 sec) He2H-mixed-cdft-3.inp -5.78009324694795 OK ( 1.17 sec) He2H-mixed-cdft-4.inp -6.73674733979311 OK ( 6.69 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-cdft-5 (12 of 240) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-gpw-4 (23 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/xTB/regtest-3 NdF3.inp -16.30904020314352 OK ( 0.17 sec) h2o_rtp.inp -5.76549019125161 OK ( 7.27 sec) h2o_emd.inp -5.76683221361977 OK ( 3.72 sec) si8_wan.inp -14.36403406085585 OK ( 3.79 sec) si_kp.inp -14.75266668089120 OK ( 3.52 sec) tmol.inp -41.90853885813241 OK ( 1.06 sec) ch2o.inp -7.84456570305607 OK ( 0.38 sec) ch2o_print.inp -7.84456570305607 OK ( 0.42 sec) ch2o_cube.inp -7.21158537124033 OK ( 1.27 sec) ch2o_loc.inp -13.55045387785800 OK ( 1.20 sec) ch2o_mos.inp -7.21158537124033 OK ( 0.79 sec) si_print.inp -14.75266668088220 OK ( 3.62 sec) si_band.inp -14.75266668088220 OK ( 2.58 sec) H2O-geo-pdos.inp -5.76984102059288 OK ( 0.34 sec) graphite-stm.inp -7.91352193418111 OK ( 7.38 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/xTB/regtest-3 (7 of 240) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-gpw-8 (24 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-almo-strong atomic-water.inp -33.939454719891778 OK ( 13.96 sec) bn.inp -50.599959228858140 OK ( 15.10 sec) BNH2-sheet.inp -13.641848381243719 OK ( 15.86 sec) FH-chain.strong.inp -98.638850796080732 OK ( 3.00 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-almo-strong (10 of 240) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-gpw-2-3 (25 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010512329 OK ( 0.77 sec) H2O-field-gopt-lsd.inp -5.76962022533468 OK ( 3.81 sec) H2O-field.inp - OK ( 8.42 sec) H2O-field-lsd.inp -5.76948986139975 OK ( 1.20 sec) HF-field.inp -5.62817044142932 OK ( 1.72 sec) HF-field-gopt.inp -5.66007154653465 OK ( 0.80 sec) HF-field-debug.inp - OK ( 11.52 sec) HF-dfilter-debug.inp - OK ( 6.43 sec) HF-dfield-gopt.inp -5.66113975867006 OK ( 2.75 sec) HF-dfield.inp -5.66099020967573 OK ( 1.17 sec) HF-dfield-debug.inp - OK ( 7.44 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.19 sec) HF-loc-field-gopt.inp -5.66976248351310 OK ( 1.20 sec) HF-loc-field-debug.inp - OK ( 1.31 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/xTB/regtest-2 (6 of 240) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-sccs-3 (26 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071194 OK ( 30.07 sec) ice.inp -46.31849039679943 OK ( 9.55 sec) ice2.inp -46.30633640977952 OK ( 21.48 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/xTB/regtest-5 (9 of 240) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-gpw-5 (27 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 0.76 sec) ch2o_geo.inp -7.84652942485170 OK ( 0.39 sec) ch2o_lsd.inp -7.19650182424155 OK ( 2.15 sec) ch2o_smear.inp -7.19650182424155 OK ( 1.64 sec) tmol.inp -41.90853885813241 OK ( 0.88 sec) h2.inp -1.03458111733093 OK ( 0.38 sec) h2o-md.inp -185.14802701318169 OK ( 10.79 sec) h2o_str.inp -5.76547341028092 OK ( 4.86 sec) h2o-atprop.inp -185.16704903931213 OK ( 11.36 sec) h2o-atprop0.inp -187.45499307089011 OK ( 1.86 sec) si_geo.inp -14.55678348854956 OK ( 2.62 sec) si_kp.inp -14.75431646498810 OK ( 28.79 sec) h2o_dimer.inp -11.54506384130837 OK ( 1.53 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/xTB/regtest-1 (5 of 240) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-hfx (28 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665379895256 OK ( 16.09 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667238890010 OK ( 19.81 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-sccs-3 (26 of 240) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-hfx-2 (29 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759380189 OK ( 1.16 sec) H2O-sl.inp -16.68704759380182 OK ( 1.71 sec) H2O-lsd-c.inp -16.68704759380189 OK ( 1.32 sec) H2O-lsd-sl.inp -16.68704759380182 OK ( 2.11 sec) H2O-lsd-c_ic.inp -16.68704759380189 OK ( 1.41 sec) H2O-lsd-sl_ic.inp -16.68704759380182 OK ( 1.87 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-hfx-2 (29 of 240) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-7-1 (30 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-mp2-stress H2O_stress_an.inp -8.33764718E-01 OK ( 28.95 sec) H2O_stress_numdiag_mme.inp -3.41719886E+00 OK ( 19.08 sec) H2_stress_num.inp -5.60041147E-01 OK ( 18.66 sec) H2_stress_num_mme.inp -5.49509871E-01 OK ( 18.75 sec) CH3_stress_an.inp 4.93422532E-01 OK ( 30.25 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-mp2-stress (20 of 240) done in 119.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-mom-2 (31 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -17.082601806670457 OK ( 13.26 sec) H2O_grad_gpw.inp -17.082584775511830 OK ( 26.66 sec) H2_H2_no_freeHFX.inp -2.307711033963856 OK ( 4.95 sec) O2_dyn.inp -31.653804574525576 OK ( 25.06 sec) O2_dyn_mme.inp 0.62545275 OK ( 21.17 sec) CH3_dyn_screen.inp -7.038334441642591 OK ( 33.90 sec) MOM_MP2_geoopt.inp -16.803428439443671 OK ( 31.09 sec) H2O_MD_mme.inp -17.056807611794742 OK ( 10.61 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-mp2-grad (15 of 240) done in 171.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-gw (32 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812326313 OK ( 1.96 sec) H2O_pao_exp.inp -17.202700832965444 OK ( 8.19 sec) H2O_pao_fock.inp -17.202700809205872 OK ( 19.22 sec) H2O_pao_rotinv.inp -17.202692126931051 OK ( 42.01 sec) H2O_pao_eq_prim.inp -17.202700829851942 OK ( 0.87 sec) H2O_pao_gth.inp -17.202684748183490 OK ( 18.64 sec) H2O_pao_exp_cluster.inp -17.202700830164321 OK ( 1.00 sec) H2O_pao_exp_cluster_sp.inp -17.202700401736447 OK ( 0.84 sec) H2O_pao_exp_sp.inp -17.202699761192758 OK ( 0.83 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 18.62 sec) H2O_pao_exp_hybrid.inp -17.202700830084279 OK ( 3.65 sec) H2O_pao_fock_hybrid.inp -17.202700806798692 OK ( 5.71 sec) H2O_pao_rotinv_hybrid.inp -17.202694073910379 OK ( 15.57 sec) H2O_pao_gth_hybrid.inp -17.202681595944739 OK ( 2.55 sec) H2O_ref2.inp -17.202822380853704 OK ( 2.16 sec) H2O_pao_rotinv_restart.inp -17.202811347231286 OK ( 2.03 sec) H2O_pao_check_grad.inp - OK ( 9.72 sec) H2O_pao_mixing.inp -17.204697953022432 OK ( 15.76 sec) H2O_pao_minimal.inp -17.140031230468164 OK ( 2.63 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-pao-2 (17 of 240) done in 182.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-rel (33 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420860586 OK ( 2.72 sec) H2O-field-gopt-lsd.inp -16.84348812830011 OK ( 4.81 sec) H2O-field.inp -15.90320150373300 OK ( 0.77 sec) H2O-field-lsd.inp -15.92914916395201 OK ( 1.29 sec) HF-field.inp -24.70767796237109 OK ( 5.96 sec) HF-field-gopt.inp -24.70292863028888 OK ( 16.66 sec) HF-field-debug.inp - OK ( 30.60 sec) HF-dfilter-debug.inp - OK ( 18.61 sec) HF-dfield-gopt.inp -24.70417205608720 OK ( 12.22 sec) HF-dfield.inp -24.70404339826411 OK ( 6.07 sec) HF-dfield-debug.inp - OK ( 30.17 sec) HF-loc-field.inp -24.70412191165740 OK ( 6.73 sec) HF-loc-field-gopt.inp -24.72100063320896 OK ( 19.37 sec) HF-loc-field-debug.inp - OK ( 14.90 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-p-efield (19 of 240) done in 179.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-admm-qps (34 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535885578 OK ( 1.22 sec) H2O-6.inp -17.14603641576940 OK ( 0.51 sec) H2-geo-1.inp -0.58531808517347 OK ( 0.79 sec) H2-geo-2.inp -1.12365243716354 OK ( 2.47 sec) H2-geo-3.inp -1.12364549811055 OK ( 2.10 sec) H2-geo-4.inp -1.09108573590438 OK ( 6.16 sec) H2-geo-5.inp -1.15154865141618 OK ( 17.16 sec) Cu.inp -64.51883502592329 OK ( 1.18 sec) H2O-debug-1.inp -8.12084591824419 OK ( 2.46 sec) H2O-debug-2.inp -16.00183627256370 OK ( 1.06 sec) H2O-debug-3.inp -15.74262975087414 OK ( 0.77 sec) H2O-debug-4.inp -15.74262975087414 OK ( 0.85 sec) C2H4-meta.inp -14.34735860769278 OK ( 1.04 sec) test-pdb.inp -115.77996962493066 OK ( 3.79 sec) H2O+SC.inp - OK ( 2.50 sec) spin_restraint.inp -4.63868802467372 OK ( 3.41 sec) H2O-meta_g.inp -17.16168353864566 OK ( 5.17 sec) H2O-meta_hydro.inp -77.65379785725688 OK ( 4.64 sec) H2O-7.inp -17.14737299477587 OK ( 1.84 sec) H2O_wavelet_free.inp -16.59417144697735 OK ( 1.35 sec) H2O_wavelet_free2.inp -16.58217277102578 OK ( 1.35 sec) H2O_wavelet_XZ.inp -16.58705134777259 OK ( 1.17 sec) NO2-EFG-1.inp 0.2895206349772259E+00 OK ( 1.18 sec) H2O-8.inp -16.99998002341023 OK ( 1.16 sec) H2O-9.inp -17.16151288983608 OK ( 7.30 sec) H.inp -0.40345508311902 OK ( 1.16 sec) basis_none_1.inp -17.10569678703777 OK ( 13.84 sec) basis_none_2.inp -17.11076726662876 OK ( 8.85 sec) cell-1.inp -21.0495583581 OK ( 1.11 sec) cell-2.inp -21.0496558677 OK ( 0.95 sec) He3_multi_ddapc.inp -7.33496694430621 OK ( 1.68 sec) N.inp -9.66927782045851 OK ( 0.81 sec) N_notfixedMM.inp -9.66080047890003 OK ( 0.84 sec) h2o-otdiag.inp -17.09951347001657 OK ( 2.30 sec) h2o-diag.inp -16.10105776220370 OK ( 0.54 sec) h2o-diag-sub.inp -17.10796281400149 OK ( 1.24 sec) h2o-otdiag-lsd.inp -12.43939517292145 OK ( 2.58 sec) H2O-extpot.inp -17.140002715561568 OK ( 4.62 sec) H-extpot.inp 0.367583149161544 OK ( 1.65 sec) H2O-analytic_vee.inp -17.165089831978861 OK ( 6.82 sec) H2O-read_cube.inp -17.165069594465514 OK ( 3.70 sec) 2H2O_meta_welltemp.inp -34.16302155141453 OK ( 3.87 sec) ND3_meta_welltemp.inp -11.80921591725915 OK ( 1.98 sec) H2O-gapw.inp -17.13880431623735 OK ( 2.51 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-gpw-4 (23 of 240) done in 156.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-sccs-1 (35 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764182 OK ( 4.80 sec) hcn_ts_r.inp 0.0841824087 OK ( 4.87 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 4.32 sec) hcn_ts_fix_e.inp -0.0641025098 OK ( 10.04 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 9.77 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 9.80 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 9.85 sec) hcn_md.inp -16.50121471893113 OK ( 5.64 sec) hcn_meta_coord.inp -16.65113632018284 OK ( 7.22 sec) hcn_meta_chaincoord.inp -16.64019903523818 OK ( 6.43 sec) hcn_meta_chaincoord_kind.inp -16.64019903523818 OK ( 6.24 sec) H2O_meta_pop.inp -17.15519747567540 OK ( 6.24 sec) H2O_meta_langevin.inp -17.16840571531056 OK ( 7.82 sec) Au13ico_mtd.inp -433.32355790137080 OK ( 14.07 sec) Au12_rmsd_AB_mtd.inp -397.79481882166237 OK ( 11.42 sec) Au12_rmsd_A_mtd.inp -397.77606915975480 OK ( 10.25 sec) H2O-tpss_lsd.inp -34.34058398102034 OK ( 7.49 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-gpw-2-3 (25 of 240) done in 145.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-kp-1 (36 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28412117 OK ( 0.62 sec) si8_broy_stm.inp -30.92831595105485 OK ( 4.56 sec) si8_broy_wc.inp 1902.3459154143 OK ( 3.38 sec) si8_broy_wc_crazy.inp 149.4749285604 OK ( 4.79 sec) si8_broy_wc_crazy_ene.inp 154.1072048901 OK ( 4.27 sec) si8_broy_dav_t300.inp -30.97124289403778 OK ( 4.96 sec) si8_broy_dav_t300_r.inp -31.06536104799975 OK ( 7.22 sec) si8_broy_dav_t5000_r.inp -31.15851464059244 OK ( 4.84 sec) si8_broy_dav_t300_lsd.inp -30.97300207092910 OK ( 9.34 sec) si8_broy_std_md.inp -31.06548770704130 OK ( 13.14 sec) si8_broy_dav_md.inp -31.07283550679352 OK ( 12.19 sec) si8_broy_davsparse_md.inp -31.06607603272774 OK ( 12.65 sec) si8_broy_ch.inp -30.95911274380952 OK ( 9.63 sec) mao_1.inp -34.30168601782150 OK ( 13.28 sec) mao_2.inp -34.30168601782150 OK ( 12.80 sec) mao_3.inp -34.30168601782150 OK ( 13.70 sec) mao_4.inp -16.76483187199728 OK ( 14.81 sec) mao_5.inp -17.15424637319676 OK ( 3.90 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-gpw-8 (24 of 240) done in 160.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-kp-3 (37 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089180 OK ( 2.46 sec) H2O-hfx-2.inp -75.88215405089181 OK ( 2.66 sec) H2O-hfx-3.inp -75.90339016479494 OK ( 2.24 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 6.37 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 6.23 sec) H2O_pw.inp -3.7204188635 OK ( 4.32 sec) 4H2O-disk.inp -301.75610704461644 OK ( 6.65 sec) 4H2O-mix-disk-ram.inp -301.75610704461644 OK ( 6.67 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704461644 OK ( 15.76 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 15.32 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 9.61 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 10.02 sec) H2O-hfx-atprop.inp -16.95511512921176 OK ( 2.08 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 8.35 sec) H2O-hfx-ls-rtp.inp -16.83980778496522 OK ( 4.19 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496523 OK ( 4.19 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 7.64 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 9.12 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-hfx (28 of 240) done in 134.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-slab (38 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300646948 OK ( 5.28 sec) si8_kerker.inp -31.15224294850918 OK ( 5.23 sec) si8_pulay.inp -31.16058546016084 OK ( 4.62 sec) si8_broy.inp -31.14863007616837 OK ( 4.99 sec) si8_pulay_md.inp -31.16148751725108 OK ( 18.42 sec) si8_pulay_skip.inp -31.16145405088856 OK ( 8.59 sec) si8_pulay_reduce.inp -31.16058546016179 OK ( 4.67 sec) si8_pulay_restore.inp -31.16058546016084 OK ( 4.71 sec) si8_pulay_inverse.inp -31.16058546016064 OK ( 4.75 sec) si8_pulay_inv_dbcsr.inp -31.16058546015550 OK ( 4.82 sec) si8_pulay_off.inp -33.01431207828848 OK ( 4.83 sec) si8_pmix_nosmear_mocubes.inp -31.18760296982245 OK ( 4.87 sec) si8_pulay_mocubes.inp -31.16058546016084 OK ( 5.32 sec) si7c_kerker_test4.inp -32.89092890918084 OK ( 5.97 sec) si7c_kerker_test4_nopmix.inp -32.96309487108206 OK ( 5.80 sec) si7c_pulay_gapw.inp -32.83710556023753 OK ( 7.72 sec) si7c_broy_gapw.inp -32.76991775855287 OK ( 8.99 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474205776 OK ( 10.87 sec) si7c_broy_gapw_a04_restart.inp -32.70494373736452 OK ( 2.00 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168871442 OK ( 10.66 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-gpw-5 (27 of 240) done in 143.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/ATOM/regtest-pseudo (39 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.160124539933925 OK ( 16.34 sec) RI_RPA_H2O_overlap_metric.inp -17.159915456243727 OK ( 15.13 sec) RI_RPA_CH3.inp -7.416548172701909 OK ( 19.87 sec) RI_RPA_H2O_SYRK.inp -17.160124539933925 OK ( 16.10 sec) RI_RPA_minimax_H_atom.inp -0.510122901484683 OK ( 4.30 sec) RI_RPA_H2O_minimax.inp -17.160123825539248 OK ( 15.90 sec) RI_RPA_H2O_im_time_minimax.inp -17.160043265155572 OK ( 4.73 sec) RI_RPA_H2O_PBE0.inp -17.137291323358504 OK ( 16.25 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.139647828523174 OK ( 22.25 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463745462 OK ( 4.67 sec) RPA_kpoints_H2O.inp -17.384611910788895 OK ( 20.28 sec) RPA_kpoints_H2O_non_zero_group_sizes.inp -17.384611923796282 OK ( 24.96 sec) RPA_kpoints_from_Gamma_H2O.inp -17.384614981816181 OK ( 11.53 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-ri-rpa (21 of 240) done in 199.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/DFTB/regtest-scc (40 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-kg H2_MD.inp -3.154884768487997 OK ( 17.61 sec) H2_MD-2.inp -3.154887630117070 OK ( 13.88 sec) H2_MD-3.inp -2.128219667685897 OK ( 9.43 sec) H2-libxc.inp -3.045352311648391 OK ( 0.85 sec) H2-libxc-ot.inp -3.045352311439546 OK ( 2.89 sec) H2-libxc-diag.inp -3.045352311652290 OK ( 1.62 sec) geo-phase-1.inp -2.229629660705298 OK ( 20.10 sec) geo-phase-2.inp - OK ( 0.18 sec) H2_KG-1.inp -3.085715086489011 OK ( 1.12 sec) H2_KG-2.inp -3.226998215519000 OK ( 4.25 sec) H2_H2O-xcLC.inp -18.143825547885847 OK ( 1.28 sec) H2_H2O-xcLLP.inp -18.143534964747055 OK ( 1.34 sec) H2_H2O-xcPW86.inp -18.143043340247033 OK ( 1.33 sec) H2_H2O-xcPW91.inp -18.142668216945406 OK ( 1.32 sec) H2_H2O-xcT92.inp -18.143724634599984 OK ( 1.37 sec) H2_H2O-xcLLP_ec.inp -18.1323810074 OK ( 1.48 sec) H2_H2O_ks.inp -18.130229622911166 OK ( 2.98 sec) H2_H2O_lsks.inp -18.130225854904943 OK ( 2.41 sec) H2_H2O_ec.inp -18.4641086282 OK ( 3.82 sec) H2_H2O_ecprim.inp -18.4071025433 OK ( 3.04 sec) 2H2O_ecmao.inp -34.0838901711 OK ( 13.43 sec) 2H2O_ecmao2.inp -34.5024586835 OK ( 63.34 sec) H2-none.inp -3.359679860955928 OK ( 2.54 sec) H2_H2O-vdW.inp -18.149003390914363 OK ( 1.49 sec) H2_H2O-lri.inp 0.00011458 OK ( 7.38 sec) H2_H2O-kglri.inp -18.315742989128811 OK ( 7.57 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-kg (22 of 240) done in 201.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/DFTB/regtest-scc-2 (41 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.85331 OK ( 31.65 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21231 OK ( 37.46 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.90427 OK ( 38.90 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.18879 OK ( 33.41 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87158 OK ( 32.90 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.87076 OK ( 24.63 sec) no_pbe_uks_d_tddfpt.inp 0.27364 OK ( 20.91 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-tddfpt-2 (18 of 240) done in 224.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913258755 OK ( 16.60 sec) H2O_sccs_td_cd5_fg.inp -17.23638536454364 OK ( 20.66 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-sccs-1 (35 of 240) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-gpw-3 (42 of 240) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-ot (43 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-kp-3 cc1.inp -45.38964266770497 OK ( 34.84 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-kp-3 (37 of 240) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-gpw-1 (44 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190562E-003 OK ( 44.73 sec) water-micro-helium-therminit.inp 1.0713749938279218E-003 OK ( 45.94 sec) w512_pint_nose.inp 9.5780711530210212 OK ( 2.38 sec) w512_pint_gle.inp -3.5646497002020774 OK ( 3.56 sec) w512_pint_pile.inp 3.1079980573539614 OK ( 4.21 sec) w512_pint_piglet.inp 218.99114652708909 OK ( 31.27 sec) w512_pint_qtb_fp0.inp 3.1097152626523572 OK ( 5.95 sec) w512_pint_qtb_fp1.inp 3.1102704018032394 OK ( 5.98 sec) w512_pint_qtb_fp1-1.restart 8.5170440538048169 OK ( 6.54 sec) centroid_velocity_init.inp 0.32999751991202325 OK ( 0.52 sec) he32_density.inp -6.8432379611996024E-005 OK ( 7.19 sec) he32_only_worm.inp -7.4218580526706106E-005 OK ( 28.19 sec) he32_only_worm_restart.inp -7.4132839644739642E-005 OK ( 10.70 sec) water-in-helium-worm.inp -4.2313594800864277E-004 OK ( 25.25 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Pimd/regtest-2 (14 of 240) done in 247.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-ps-implicit-2-1 (45 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 2.12 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 2.13 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 2.26 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 3.34 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 3.33 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 2.30 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 2.33 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 2.36 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.16 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.34 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.33 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 1.14 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.22 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 1.09 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 1.04 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 1.07 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 2.33 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 2.41 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 2.52 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 2.39 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 2.59 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 2.49 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 3.64 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 2.25 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 2.26 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 2.29 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 2.24 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 2.16 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 2.24 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 2.83 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 2.55 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 2.96 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 2.55 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 2.54 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 2.50 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 5.04 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 5.29 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 5.70 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 5.64 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 4.14 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 9.22 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 3.66 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 3.84 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 1.08 sec) UO2-4x4x4-core-shell-debug.inp 0.0000024837 OK ( 1.81 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 1.64 sec) UO2-4x4x4-autofit.inp -948.240950199941381 OK ( 1.65 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.26 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.43 sec) UO2-2x2x2-coord-0.inp -77.461096471996356 OK ( 0.25 sec) UO2-2x2x2-coord-1.inp -77.461096471996356 OK ( 0.28 sec) UO2-2x2x2-coord-2.inp -77.461096471996385 OK ( 0.31 sec) UO2-2x2x2-coord-3.inp -77.461096471996242 OK ( 0.29 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482422874 OK ( 0.24 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-7-1 (30 of 240) done in 150.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-rtp-3 (46 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 51.14 sec) Ar_2.inp -1055.79170847236128 OK ( 4.33 sec) Ar_3.inp -1055.30526447111015 OK ( 4.58 sec) Al_1_4.inp -8.27931596226313 OK ( 26.27 sec) H_sym.inp - OK ( 1.01 sec) cc1.inp -45.64761389790399 OK ( 31.13 sec) cc2.inp -46.03625569798450 OK ( 32.61 sec) C_bs.inp -11.26359819449280 OK ( 3.60 sec) C_band1.inp -45.08915810859659 OK ( 11.43 sec) C_band2.inp -45.08915810859659 OK ( 11.07 sec) C_band3.inp -45.08903830930102 OK ( 16.16 sec) ccn1.inp 12.8455 OK ( 10.61 sec) ccn2.inp 12.8456 OK ( 13.64 sec) ccn3.inp 3.7586 OK ( 5.53 sec) ccn4.inp 3.7586 OK ( 7.12 sec) cc2_lri.inp -55.63725190444256 OK ( 19.63 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-kp-2 (16 of 240) done in 259.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-dft-vdw-corr-3 (47 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.137164502740386 OK ( 17.11 sec) G0W0_H2O_PBE_ev_sc.inp -17.102011700636535 OK ( 17.21 sec) G0W0_OH_PBE_ev_sc.inp -16.449688522992918 OK ( 18.12 sec) G0W0_H2O_PBE_ev_sc_RI_HFX.inp -13.159626708389958 OK ( 16.28 sec) G0W0_H2O_PBE_periodic.inp -17.143194694014319 OK ( 10.90 sec) G0W0_H2O_PBE_pade.inp 16.38 OK ( 16.80 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-gw (32 of 240) done in 100.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-opt (48 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24953726498480 OK ( 22.94 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94460291504248 OK ( 23.50 sec) h2o_pbe0_admm-none_mom_s2.inp -16.85700206144972 OK ( 30.02 sec) h2o_pbe0_admm-none_t1.inp -16.95601021348503 OK ( 38.06 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87732775152198 OK ( 33.45 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-mom-2 (31 of 240) done in 152.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-hfx-block (49 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718063E-002 OK ( 0.19 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629521E-002 OK ( 0.24 sec) h2o_pint_qs_nve.inp -17.137404051108657 OK ( 7.89 sec) h2o_pint_qs_nose.inp -17.129537082523928 OK ( 7.93 sec) h2o_pint_qs_nose_restart.inp -17.129536881299597 OK ( 8.07 sec) h2o_pint_exact_harm.inp 2.8542777100474888E-003 OK ( 0.16 sec) h2o_pint_rpmd.inp 1.1503487725277883E-002 OK ( 0.16 sec) he32_only.inp -6.8432379611996024E-005 OK ( 49.71 sec) he32_only_restart.inp -6.9355037438371294E-005 OK ( 48.31 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 48.90 sec) water-in-helium-restart.inp 1.0716120146125484E-003 OK ( 47.78 sec) water-in-helium-lastforce.inp 1.0708166830830854E-003 OK ( 47.55 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Pimd/regtest-1 (13 of 240) done in 305.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-ls-rtp (50 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083291510 OK ( 11.80 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798082859474 OK ( 32.17 sec) H2O-ADMMP-OPTX.inp -16.85527517093382 OK ( 2.82 sec) H2O-ADMMS.inp -16.85334183947314 OK ( 3.84 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905327 OK ( 28.70 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257256 OK ( 35.51 sec) O2-triplett-ADMMS.inp -31.21968910704837 OK ( 7.64 sec) H2O-ADMMS-OPTX.inp -16.85655784132824 OK ( 3.35 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-admm-qps (34 of 240) done in 131.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-kp-1 c_1.inp -45.10384660417797 OK ( 10.53 sec) c_2.inp -45.68042106170806 OK ( 19.18 sec) c_3.inp -45.66762356228015 OK ( 12.59 sec) c_4.inp -45.66762356228015 OK ( 13.04 sec) c_5.inp -46.02680478900365 OK ( 7.30 sec) c_6.inp -45.65758013574604 OK ( 7.42 sec) c_gapw.inp -302.06260708401135 OK ( 14.51 sec) c_gapwxc.inp -45.66746891705021 OK ( 13.08 sec) cn_1.inp -49.27303752714734 OK ( 18.25 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-kp-1 (36 of 240) done in 121.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-xc (52 of 240) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QMMM/SE/regtest-force-mixing (51 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732555 OK ( 0.30 sec) ch2o-2.inp -5.75087368892707 OK ( 0.18 sec) ch2o-3.inp -5.75463060809440 OK ( 0.48 sec) H+.inp 0.23499952945092 OK ( 1.03 sec) ch2o-4.inp -5.75087369849489 OK ( 0.37 sec) ch2o-5.inp -5.75463063389099 OK ( 1.19 sec) ch2o.inp -5.75087391751536 OK ( 0.15 sec) ch2o-r.inp -5.75087391754637 OK ( 0.10 sec) ch2o-p.inp -5.75087391754637 OK ( 0.14 sec) co.inp -5.04980895105760 OK ( 0.08 sec) h2o-1.inp -130.55701160134802 OK ( 2.06 sec) h2o-2.inp -130.54671457543000 OK ( 1.53 sec) h2o-3.inp -130.53135445145827 OK ( 1.93 sec) h2o-4.inp -130.55701202522698 OK ( 2.06 sec) h2o.inp -130.41378131485649 OK ( 0.91 sec) h2o_hb_corr.inp -12.22019537999130 OK ( 2.03 sec) ch2o-ot1.inp -5.75817760657274 OK ( 0.22 sec) ch2o-ot2.inp -5.60300975790436 OK ( 0.17 sec) ch2o-ot3.inp -5.74238713882780 OK ( 0.22 sec) ch2o-ot4.inp -5.71482283252282 OK ( 0.20 sec) ch2o-ot6.inp -5.72519022607779 OK ( 0.20 sec) h2o-5.inp -130.55701160134802 OK ( 2.57 sec) test-lsd.inp -5.75878702495211 OK ( 0.69 sec) fa_atprop.inp -5.75463073188988 OK ( 0.35 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.14 sec) h2o_atprop.inp -130.55609411129299 OK ( 6.09 sec) h2o_md.inp -130.43511524968505 OK ( 3.93 sec) h2o_emd.inp -4.06522754234820 OK ( 2.46 sec) h2o_rtp.inp -4.06552855730937 OK ( 0.97 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 3.31 sec) h2o_hb_corr_1.inp -12.22019537999130 OK ( 2.10 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 2.12 sec) h2o_disp1.inp -130.41378131485649 OK ( 1.28 sec) h2o_disp2.inp -130.75835613183924 OK ( 1.30 sec) h2o_disp3.inp -130.76542984866677 OK ( 5.37 sec) h2o-6.inp -131.25337252595807 OK ( 5.05 sec) h2o-7.inp -131.26536755467666 OK ( 7.18 sec) h2o-atprop1.inp -130.77763634728419 OK ( 7.33 sec) h2o-atprop2.inp -131.68099550861822 OK ( 7.65 sec) h2o-atprop3.inp -131.33465894123023 OK ( 4.45 sec) c_kp1.inp -13.76936383448731 OK ( 7.47 sec) c_kp2.inp -13.76786043591555 OK ( 6.61 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/DFTB/regtest-scc (40 of 240) done in 113.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-hfx-wfn-fitting (53 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-ot C2H4-init.inp -12.67942274233262 OK ( 0.57 sec) C2H4.inp -13.40449179372096 OK ( 2.52 sec) He2_ddapc_constraint.inp -5.12409717641067 OK ( 2.51 sec) He2_ddapc_constraint-2.inp -45.93913689642135 OK ( 2.62 sec) He2_ddapc_constraint-3.inp -6.83736408130477 OK ( 3.41 sec) He2_none.inp -5.14307655580282 OK ( 1.37 sec) He2_none_full_all.inp -5.14633419449010 OK ( 2.78 sec) He2_none_full_single.inp -5.14635296460527 OK ( 2.79 sec) He2_none_full_inverse.inp -5.14635321510606 OK ( 2.69 sec) He2_lumos.inp - OK ( 6.80 sec) H2O-geo-ot-evals.inp -16.79779859561381 OK ( 1.30 sec) H2O-geo-ot-mols.inp -33.56384349082012 OK ( 2.56 sec) H2O-geo-ot-pdos.inp -17.11010057083334 OK ( 4.56 sec) H2O-geo-pdos.inp -17.11090886162137 OK ( 4.16 sec) H2O-geo-pdos_comp.inp -17.11090886166301 OK ( 5.57 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083334 OK ( 6.53 sec) H2O-geo-pdos_comp_list.inp -17.11090886166301 OK ( 5.70 sec) H2O-geo-ot-lumo-all.inp -17.08951226957505 OK ( 4.48 sec) sic_ddapc_rt.inp -13.49756230183064 OK ( 1.50 sec) He2_ddapc_constraint-4.inp -5.11306984458357 OK ( 2.58 sec) H2-BECKE-MD.inp -1.22343353229853 OK ( 10.57 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115980 OK ( 6.05 sec) sic_energy.inp -16.68885651350377 OK ( 0.69 sec) C2H4-elf.inp -13.40989428665441 OK ( 1.75 sec) He_a_xyz.inp -2.79892971636464 OK ( 0.30 sec) He_a_xz.inp -2.79892418663782 OK ( 0.28 sec) He_a_yz.inp -2.79892418663782 OK ( 0.28 sec) He_a_xy.inp -2.79892418663782 OK ( 0.29 sec) He_a_x.inp -2.79893091482718 OK ( 0.25 sec) He_a_y.inp -2.79893091482718 OK ( 0.32 sec) He_a_z.inp -2.79893091482718 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-ot (43 of 240) done in 103.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-tddfpt (54 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954555 OK ( 0.91 sec) base2.inp -4.08611630192435 OK ( 5.37 sec) base3.inp -4.08519715577319 OK ( 9.21 sec) str1.inp -4.08612900850098 OK ( 9.83 sec) str2.inp -32.67544573650540 OK ( 50.38 sec) str3.inp -4.08521550626912 OK ( 51.38 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/DFTB/regtest-scc-2 (41 of 240) done in 131.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-libxc (55 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-gpw-3 H+.inp 0.01842623370778 OK ( 0.61 sec) H+.TI.inp 0.01842623370778 OK ( 0.67 sec) He2H-.inp -0.64219584186817 OK ( 0.52 sec) H+-bloechl.inp 0.01842328533385 OK ( 0.50 sec) He2H-bloechl-md.inp -0.53855807719588 OK ( 1.10 sec) He2H-bloechl.inp -0.33998448719933 OK ( 0.53 sec) H2O-bloechl.inp -17.15579833538238 OK ( 3.28 sec) H2O-bloechl-Spl.inp -17.15578542659984 OK ( 3.29 sec) H2O-bloechl-restraint.inp -17.14839328274488 OK ( 3.89 sec) CN.inp 0.751382 OK ( 0.68 sec) rsgrid-dist-1.inp -1.71460240870923 OK ( 2.88 sec) 2H2O_bsse.inp -0.000221 OK ( 1.82 sec) 2H2O_bsse_r.inp -0.000221 OK ( 1.16 sec) 3H2O_bsse.inp -1.271091 OK ( 3.64 sec) 3H2O_bsse_multi_LIST.inp -1.271091 OK ( 3.52 sec) OH-H2O-bsse.inp -0.112213 OK ( 6.56 sec) H2O-langevin-1.inp -17.14549194477158 OK ( 1.30 sec) H2O-langevin-2.inp -17.14566019283182 OK ( 0.87 sec) H2O-ref-1.inp -17.14023455321826 OK ( 1.43 sec) H2O-ref-2.inp -17.14023455852142 OK ( 0.88 sec) H2O-ata.inp -17.14619634757592 OK ( 1.14 sec) CN-lowdin.inp 1.000000 OK ( 0.62 sec) H-ROKS.inp -0.47437344090953 OK ( 0.80 sec) N-ROKS.inp -9.72861898224371 OK ( 1.01 sec) O2-ROKS.inp -31.86289250210088 OK ( 3.67 sec) H+solv1.inp -0.10460403923641 OK ( 2.45 sec) H2O-solv.inp -14.76967241572268 OK ( 2.56 sec) H2O-solv2.inp -14.76967241572268 OK ( 2.72 sec) H2O-xc_none.inp -13.34544335665429 OK ( 1.91 sec) dynamics.inp -15.53408184181761 OK ( 0.56 sec) CH3OH.inp - OK ( 0.61 sec) rsgrid-dist-2.inp -17.15330028497961 OK ( 2.45 sec) rsgrid-dist-3.inp -16.47649111001188 OK ( 2.19 sec) dynamics-2.inp -17.19699427513456 OK ( 3.09 sec) ghost_overlap.inp -17.10554013166118 OK ( 2.22 sec) ghost_overlap_vdw.inp -17.10561530236847 OK ( 1.95 sec) NO2-mulliken.inp 1.000000 OK ( 3.23 sec) NO2-lowdin.inp 1.000000 OK ( 3.17 sec) O2-UKS-GPW-relax_multip.inp -31.86509210046758 OK ( 1.02 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069235402 OK ( 7.19 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209571111 OK ( 14.81 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-gpw-3 (42 of 240) done in 119.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-ps-implicit-2-2 (56 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-gpw-1 Ar.inp -21.04944232945006 OK ( 0.85 sec) NO2_lsd.inp -41.80953286582599 OK ( 2.68 sec) Ar-2.inp -21.04944232945006 OK ( 0.92 sec) Ar-3.inp -21.04610871679238 OK ( 0.59 sec) H2O_tddfpt.inp - OK ( 2.93 sec) H2O-tddfpt-saop.inp -17.25120086999037 OK ( 7.67 sec) Ar-4.inp -21.02354170107187 OK ( 1.83 sec) Ar-5.inp -20.99356122928001 OK ( 0.78 sec) pyridine.inp -57.88808977114640 OK ( 1.95 sec) Ar-12.inp -20.98454527375586 OK ( 0.25 sec) Ar-6.inp -63.10192148105189 OK ( 0.52 sec) Ar-7.inp -63.10192148105186 OK ( 0.58 sec) Ar-8.inp -63.10192148105186 OK ( 0.57 sec) Ar-9.inp -63.29915444324062 OK ( 0.90 sec) Ar-10.inp -63.29916456439324 OK ( 0.83 sec) Ar-11.inp -63.29916456439324 OK ( 0.84 sec) Ar-13.inp -21.19887771998747 OK ( 2.14 sec) K2.inp -0.37652979291129 OK ( 1.61 sec) H2.inp -1.06345574964568 OK ( 0.31 sec) H2O-geoopt.inp -17.15265558923488 OK ( 2.02 sec) H2O-fixed.inp -17.15247383311388 OK ( 1.94 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.62 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.65 sec) H2-inpp.inp - OK ( 0.50 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.53 sec) core_pp_1.inp -17.06757316657722 OK ( 0.35 sec) core_pp_2.inp -16.52445511125475 OK ( 0.54 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.16 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.59 sec) Ar-fine-1.inp -21.10344502369165 OK ( 0.45 sec) H2O-none.inp -17.64549062021286 OK ( 0.46 sec) H2O-noheader.inp -17.64549062021286 OK ( 0.37 sec) h4.t1.inp -2.09271001057167 OK ( 0.46 sec) h4.t2.inp -1.16908577342979 OK ( 0.55 sec) h4.t3.inp -2.02728809228231 OK ( 0.51 sec) h4.t4.inp 2.20545334176725 OK ( 0.54 sec) h4.t5.inp -2.09271001057167 OK ( 0.44 sec) h2.t1.inp -1.13667556231479 OK ( 5.17 sec) h2.t2.inp -1.13667556231480 OK ( 5.58 sec) Li2-0-SCF-PBE.inp -3.49794779473778 OK ( 25.28 sec) Li2-1-nSCF-EV.inp -3.56444711606908 OK ( 0.95 sec) Li2-2-nSCF-EV93.inp -3.88603502173859 OK ( 0.94 sec) Li2-3-nSCF-EV93.inp 0.054495957291 OK ( 0.97 sec) Li2-4-nSCF-EV93.inp -0.128988862489 OK ( 0.96 sec) Ne_debug.inp -34.33457110273914 OK ( 2.59 sec) ghost_md.inp 0.00000000000000 OK ( 2.67 sec) hf.inp -19.51410572343913 OK ( 0.35 sec) He_PBE.inp -1.14398524502663 OK ( 1.17 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-gpw-1 (44 of 240) done in 110.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105673131 OK ( 41.03 sec) H2plus2_implicit_md.inp -0.480570779543834 OK ( 30.73 sec) Hplus_dbl_cstr_md.inp -0.240556884150053 OK ( 15.91 sec) H2O_dbl_cstr_otcg.inp -17.21985837788913 OK ( 18.32 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-ps-implicit-2-1 (45 of 240) done in 109.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-gpw-6-2 (58 of 240) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QMMM/QS/regtest-1 (57 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74956799 OK ( 30.70 sec) hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 30.43 sec) hbn3_1h2o_dipcor_ff.inp 13.98723226 OK ( 29.86 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.32531993 OK ( 30.11 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 28.62 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-slab (38 of 240) done in 153.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718461 OK ( 4.67 sec) wfn_mix_1.inp -16.04727679179931 OK ( 2.06 sec) wfn_mix_2.inp -17.19408422718462 OK ( 9.38 sec) wfn_mix_loc-0.inp -17.18852591875699 OK ( 6.30 sec) wfn_mix_loc-1.inp -16.86459883778993 OK ( 3.76 sec) wfn_mix_loc_mark-0.inp -17.18852591875699 OK ( 6.04 sec) wfn_mix_loc_mark-1.inp -16.75084004876584 OK ( 2.39 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 6.23 sec) H2O-delta-01.inp -16.81088193410584 OK ( 17.26 sec) H2O-delta-02.inp -17.17819891050732 OK ( 8.38 sec) H2O-delta-03.inp -16.81088185881392 OK ( 17.97 sec) H2O-delta-04.inp -17.17819854564468 OK ( 8.38 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 5.91 sec) H2O_added_mos_emd.inp -17.16616425765393 OK ( 3.78 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-rtp-3 (46 of 240) done in 110.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-lvlshift (60 of 240) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-12 (59 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543710 OK ( 0.59 sec) geo_opt_cg_2pnt.inp -35.282422123859639 OK ( 0.55 sec) geo_opt_cg_fit.inp -35.282422125840121 OK ( 1.10 sec) geo_opt_cg_gold.inp -35.282422125930722 OK ( 0.98 sec) geo_opt_lbfgs.inp -35.282422125160913 OK ( 0.36 sec) cell_opt_direct_bfgs.inp -35.644084205321590 OK ( 0.94 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340718 OK ( 1.08 sec) cell_opt_direct_cg_gold.inp -35.644084195146732 OK ( 2.68 sec) cell_opt_direct_lbfgs.inp -35.644084204264360 OK ( 0.52 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653507 OK ( 2.92 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084152101648 OK ( 1.54 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 ( 2.74 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084192103506 OK ( 1.26 sec) cs_geo_opt_bfgs.inp -34.165775691654950 OK ( 0.59 sec) cs_geo_opt_cg_2pnt.inp -34.165775860241929 OK ( 0.60 sec) cs_geo_opt_cg_fit.inp -34.165775838192239 OK ( 1.44 sec) cs_geo_opt_cg_gold.inp -34.165775835825720 OK ( 1.35 sec) cs_geo_opt_lbfgs.inp -34.165775670048312 OK ( 0.25 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233498 OK ( 0.94 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049027 OK ( 0.83 sec) cs_cell_opt_direct_cg_gold.inp -34.187395868578776 OK ( 2.51 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212135 OK ( 0.39 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767869 OK ( 1.59 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395856839338 OK ( 1.29 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859430424 OK ( 2.15 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395862264502 OK ( 1.49 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395842449703 OK ( 1.22 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266355 OK ( 0.79 sec) cell_sym_cubic.inp -129.122479135437231 OK ( 2.40 sec) cell_sym_hexagonal.inp -129.052065314304684 OK ( 3.01 sec) cell_sym_monoclinic.inp -129.286370326984667 OK ( 2.71 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702994282 OK ( 2.65 sec) cell_sym_none.inp -129.286370333086950 OK ( 2.67 sec) cell_sym_orthorhombic.inp -129.286369453637832 OK ( 2.53 sec) cell_sym_rhombohedral.inp -129.034371050829776 OK ( 2.12 sec) cell_sym_tetragonal_ab.inp -129.236924353631792 OK ( 2.52 sec) cell_sym_tetragonal_ac.inp -129.221951272178728 OK ( 2.41 sec) cell_sym_tetragonal_bc.inp -129.123186086819089 OK ( 1.94 sec) cell_sym_tetragonal.inp -129.236924353631792 OK ( 2.24 sec) cell_sym_triclinic.inp -129.286370333086950 OK ( 2.91 sec) cell_opt_constraint_none.inp -1210.562919202424155 OK ( 1.92 sec) cell_opt_constraint_xy.inp -1210.460826328279154 OK ( 2.30 sec) cell_opt_constraint_z.inp -1210.524637046745738 OK ( 1.68 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-opt (48 of 240) done in 95.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.03330689863475 OK ( 7.01 sec) argon06.inp -85.19494678034604 OK ( 3.59 sec) argon07.inp -85.02985035983620 OK ( 9.02 sec) argon08.inp -85.02799062154808 OK ( 10.44 sec) argon09.inp -85.03363749232177 OK ( 4.72 sec) argon10.inp -85.03362446785528 OK ( 4.83 sec) argon11.inp -84.67837136853493 OK ( 10.76 sec) argon12.inp -84.67843111943687 OK ( 12.71 sec) argon13.inp -84.82011358598851 OK ( 6.77 sec) argon14.inp -84.69943317947254 OK ( 3.56 sec) argon-beef.inp -42.46387625350551 OK ( 12.66 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.52 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 2.80 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 8.09 sec) dftd3bj_t4.inp -84.2983390350 OK ( 4.86 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-dft-vdw-corr-3 (47 of 240) done in 111.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-embed (62 of 240) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-plus_u (61 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104414313 OK ( 15.71 sec) H2-block-02.inp -5.92585104414313 OK ( 16.17 sec) H2-block-03.inp -5.92585104414313 OK ( 18.30 sec) H2-block-04.inp -5.92585104414313 OK ( 16.80 sec) H2-block-05.inp -6.05772455347401 OK ( 3.75 sec) H2-block-06.inp -5.79943194406136 OK ( 25.28 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-hfx-block (49 of 240) done in 100.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-ps-implicit-1-3 (63 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-rel h2o-1.inp -75.93975427735589 OK ( 7.49 sec) h2o-2.inp -75.93978939364469 OK ( 7.45 sec) h2o-3.inp -75.94409355486441 OK ( 26.14 sec) h2o-4.inp -75.95928403997578 OK ( 26.65 sec) h2o-5.inp -75.51398967219575 OK ( 26.74 sec) Hg_rel.inp -19596.66535614076201 OK ( 104.50 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-rel (33 of 240) done in 203.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-admm-4 (64 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/ATOM/regtest-pseudo C-HF-q4.inp 0.0493498903 OK ( 22.39 sec) H-B3LYP-q1.inp 2.5421527712 OK ( 22.03 sec) O-B97-q6.inp 0.0006817005 OK ( 22.00 sec) O-PBE0-q6.inp 2055.4452159871 OK ( 40.15 sec) O_KG.inp 0.9385716531E-01 OK ( 0.11 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.12 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.45 sec) C_nlcc_3.inp 21.5239029295 OK ( 8.37 sec) C_nlcc_4.inp 1225.9893768734 OK ( 46.97 sec) upf1.inp -5.352864657647 OK ( 0.85 sec) upf2.inp -5.363886120382 OK ( 0.61 sec) ecp1.inp -5.362932801635 OK ( 0.10 sec) ecp2.inp -5.362932801635 OK ( 0.11 sec) ecp3.inp -14.882766372377 OK ( 0.13 sec) C_basis1.inp -37.747721651890 OK ( 0.34 sec) C_basis2.inp -37.728835366125 OK ( 0.09 sec) C_basis3.inp -13.923782735900 OK ( 0.33 sec) C_grb.inp -5.360945665362 OK ( 0.82 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/ATOM/regtest-pseudo (39 of 240) done in 176.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/ATOM/regtest-1 (65 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.04 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.03 sec) 1He_PBE0.inp -2.894541926125 OK ( 0.04 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.04 sec) 3He_PBE.inp -1.898978064584 OK ( 0.04 sec) 3He_PBEsol.inp -1.865368393941 OK ( 0.04 sec) 3He_PBE0.inp -1.898189558770 OK ( 0.03 sec) 3He_PBEsol0.inp -1.874085008704 OK ( 0.04 sec) 1Ne_PBE.inp -128.831202892088 OK ( 0.06 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.04 sec) 1Ne_PBE0.inp -128.836041444428 OK ( 0.05 sec) 1Ne_PBEsol0.inp -128.596981446280 OK ( 0.06 sec) 1H2_PBE.inp -1.15888443194966 OK ( 14.98 sec) 3H2_PBE.inp -0.79527067237464 OK ( 24.88 sec) 1H2_PBEsol.inp -1.14060061541862 OK ( 14.83 sec) 3H2_PBEsol.inp -0.77570074529717 OK ( 27.47 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-xc (52 of 240) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-gw-ic-model (66 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.664207876421E+03 OK ( 78.72 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 16.33 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QMMM/SE/regtest-force-mixing (51 of 240) done in 97.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-almo-md (67 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055457 OK ( 4.58 sec) H2O-ls-emd-ewindow.inp 0.05293807927656 OK ( 3.35 sec) H2O-ls-emd-ngs.inp -17.02550719537105 OK ( 1.64 sec) H2O-ls-rtp-bch.inp -17.08907706661390 OK ( 1.86 sec) H2O-ls-rtp.inp -17.08907732640687 OK ( 3.06 sec) H2O-ls-rtp-scf-restart.inp -17.08907732640687 OK ( 0.93 sec) H2O-ls-emd-scf-restart.inp -17.08906866055457 OK ( 1.25 sec) H2O-ls-emd-mcweeny.inp -17.08906866055457 OK ( 3.84 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336038 OK ( 1.33 sec) emd-KG.inp -18.11820168793887 OK ( 2.61 sec) H2plus-ls-rtp.inp -0.52809706445746 OK ( 2.22 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 1.98 sec) H2O-ls-emd-mixing.inp -17.08894042535848 OK ( 7.54 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556817139 OK ( 65.86 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-ls-rtp (50 of 240) done in 109.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-pao-1 (68 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964072626 OK ( 14.71 sec) CH3-PBE0.inp -7.36936246289275 OK ( 9.97 sec) CH3-PBE0_TC.inp -7.35880126708418 OK ( 29.89 sec) CH4-HSE06.inp -8.07752172778314 OK ( 9.55 sec) CH4-PBE0.inp -8.07859057522305 OK ( 7.00 sec) CH4-PBE0_TC.inp -8.06493647353834 OK ( 16.81 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-hfx-wfn-fitting (53 of 240) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-ri-mp2 (69 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.604250E+00 OK ( 3.44 sec) H2O_tddfpt-t-1.inp 0.304926E+00 OK ( 4.73 sec) NO_tddfpt-s-1.inp 0.403576E+00 OK ( 13.23 sec) NO_tddfpt-t-1.inp 0.370438E+00 OK ( 13.35 sec) H2O_tddfpt-s-2.inp 0.547986E+00 OK ( 3.29 sec) H2O_tddfpt-t-2.inp 0.548674E+00 OK ( 3.79 sec) NO_tddfpt-t-2.inp 0.409701E+00 OK ( 13.50 sec) H2O_tddfpt-s-3.inp 0.549866E+00 OK ( 3.04 sec) H2O_tddfpt-t-3.inp 0.588369E+00 OK ( 4.24 sec) NO_tddfpt-s-3.inp 0.504784E+00 OK ( 10.55 sec) NO_tddfpt-t-3.inp 0.443382E+00 OK ( 12.97 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-tddfpt (54 of 240) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-almo-2 (70 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 1.29 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 1.22 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.13 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.14 sec) water_massive.inp -0.643671130135E+01 OK ( 0.86 sec) water_3_dist_startC.inp -0.145189973904E-03 OK ( 1.38 sec) acn-3.inp - OK ( 1.10 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.25 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.18 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.22 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.19 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 0.83 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.41 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 0.71 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 ( 1.25 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 1.20 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 1.30 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 1.43 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.25 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.23 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.39 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.38 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 1.25 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 1.33 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 0.94 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 0.97 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 1.06 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 0.96 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 0.97 sec) water_3_dist_2_restr.inp 0.705966204146E-03 OK ( 1.26 sec) interface.inp -0.582242994901E+00 OK ( 0.15 sec) interface-2.inp - OK ( 0.17 sec) mfi_geo.inp 0.1229559807 OK ( 0.80 sec) mfi_geo2.inp 0.0119785072 OK ( 1.47 sec) mfi_geo3.inp 0.0000039863 OK ( 1.67 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.76 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.94 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.74 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.75 sec) argon_opt_cell.inp -0.1961397948 OK ( 8.92 sec) argon_opt_cell_ks.inp -0.1951723732 OK ( 6.64 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 1.19 sec) Si_tersoff.inp -4.9278652447 OK ( 2.14 sec) nptf_ortho.inp -0.168009364820E+01 OK ( 0.57 sec) nptf_ortho_screen.inp -0.168087079778E+01 OK ( 0.58 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.29 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.32 sec) ch4legendre.inp 0.000337730329915 OK ( 0.03 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-12 (59 of 240) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-nonortho (71 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886949 OK ( 33.65 sec) H2O_mixed_periodic_planar.inp -17.23057683721552 OK ( 40.69 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192665 OK ( 21.13 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-ps-implicit-2-2 (56 of 240) done in 98.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-gapw-4 (72 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388133889 OK ( 2.35 sec) H2O-rks-otcg.inp 0.00810424612509 OK ( 2.88 sec) H2O-uks-diag.inp 0.00708260994890 OK ( 2.23 sec) H2O-uks-otcg.inp 0.00708256762816 OK ( 3.67 sec) H2O-rks-diag-mulliken.inp 0.04016461184283 OK ( 2.33 sec) H2O-rks-otcg-mulliken.inp 0.04016161500498 OK ( 3.33 sec) H2O-uks-diag-mulliken.inp 0.04340477284229 OK ( 2.58 sec) H2O-uks-otcg-mulliken.inp 0.04340807278118 OK ( 3.49 sec) H2O-rks-diag-lowdin.inp 0.03063888608549 OK ( 1.08 sec) H2O-rks-otcg-lowdin.inp 0.03063889566710 OK ( 0.33 sec) H2O-uks-diag-lowdin.inp 0.03279091877786 OK ( 1.45 sec) H2O-uks-otcg-lowdin.inp 0.03279099850832 OK ( 1.63 sec) H2O-rks-u_ramping.inp 0.04016157928697 OK ( 7.19 sec) H2O-uks-u_ramping.inp 0.04016672581174 OK ( 11.74 sec) H2O-rks-u_ramping_reset.inp 0.04016030392298 OK ( 9.73 sec) H2O-uks-u_ramping_reset.inp 0.04016518528928 OK ( 16.00 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-plus_u (61 of 240) done in 80.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109222237 OK ( 9.96 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 10.23 sec) c2h2-gpw-off.inp -12.47387109222236 OK ( 10.58 sec) c2h2-gpw-off.inp 0.261219 OK ( 10.36 sec) c2h2-gpw-reduce.inp -12.47387109222237 OK ( 10.66 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 10.55 sec) c2h2-gpw-restore.inp -12.47387109222237 OK ( 10.64 sec) c2h2-gpw-restore.inp 0.261219 OK ( 10.49 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-lvlshift (60 of 240) done in 89.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-7-2 (74 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205270836 OK ( 0.46 sec) H2O-qmmm-gauss-1.inp -16.70851092183909 OK ( 6.66 sec) H2O-qmmm-gauss-2.inp -16.86188849951897 OK ( 0.87 sec) H2O-qmmm-gauss-3.inp -16.83342020737358 OK ( 1.23 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 2.24 sec) H2O-qmmm-gauss-5.inp -16.86188849951897 OK ( 0.91 sec) H2O-qmmm-gauss-6.inp -16.78375982392696 OK ( 0.92 sec) H2O-qmmm-gauss-7.inp -16.89896479547880 OK ( 1.01 sec) H2O-qmmm-gauss-8.inp -16.87501328402681 OK ( 0.96 sec) H2O-qmmm-gauss-9.inp -16.69361998788066 OK ( 0.83 sec) H2O-qmmm-gauss-10.inp -16.76034008277381 OK ( 0.69 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 1.29 sec) H2O-qmmm-gauss-12.inp -16.85836829399452 OK ( 0.92 sec) H2O-qmmm-gauss-13.inp -16.67363982385438 OK ( 2.31 sec) H2O-qmmm-none-1.inp -16.8984814277 OK ( 1.79 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 4.39 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 0.96 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 1.87 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 1.77 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 3.12 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 3.46 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414134167 OK ( 20.25 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620359779 OK ( 26.48 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QMMM/QS/regtest-1 (57 of 240) done in 97.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QMMM/SE/regtest (73 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249490 OK ( 19.56 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698964 OK ( 19.56 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272538 OK ( 19.61 sec) si8_noort_broy_wc_direct_ene.inp 555.1772188081 OK ( 19.44 sec) si8_lsd_broy_stm.inp -30.92831595105482 OK ( 7.39 sec) si8_lsd_broy_wc_ene.inp 1440.4657846773 OK ( 6.01 sec) si8_lsd_broy_wc.inp 2032.3804957645 OK ( 5.86 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-gpw-6-2 (58 of 240) done in 102.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-hfx-periodic (76 of 240) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-nmr-uks-1 (75 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.40 OK ( 29.89 sec) IC_wavefunction_update.inp -2.50 OK ( 25.08 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-gw-ic-model (66 of 240) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-hybrid-4 (77 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525916 OK ( 5.96 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448824589 OK ( 4.68 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205540834 OK ( 4.62 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448824589 OK ( 4.74 sec) MD-1.inp -8.09070010079470 OK ( 18.45 sec) MD-2_OT.inp -8.08815690665305 OK ( 18.83 sec) MD-2_no_OT.inp -8.08817594703765 OK ( 18.41 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-admm-4 (64 of 240) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-gapw (78 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/ATOM/regtest-1 Ac.inp -24338.791030114244 OK ( 0.12 sec) Ag.inp -5315.691187428939 OK ( 0.62 sec) Al.inp -242.815232497787 OK ( 0.34 sec) Am.inp -30427.792798442755 OK ( 0.69 sec) Ar.inp -526.694446799817 OK ( 0.31 sec) As.inp -2260.822276847690 OK ( 0.47 sec) At.inp -21838.167125322831 OK ( 0.09 sec) Au.inp -19017.203789898307 OK ( 0.16 sec) Ba.inp -8135.267022793129 OK ( 0.14 sec) Be.inp -12.028666750855 OK ( 0.08 sec) Bi.inp -21538.492056252882 OK ( 0.75 sec) B.inp -24.642996122822 OK ( 0.39 sec) Bk.inp -29092.102935137125 OK ( 0.34 sec) Br.inp -2573.230344502083 OK ( 0.09 sec) Ca.inp -36.624348718726 OK ( 0.12 sec) Cd.inp -4755.162250522520 OK ( 0.06 sec) Ce.inp -7580.953295739652 OK ( 0.27 sec) Cf.inp -32945.088998311257 OK ( 0.17 sec) C.inp -37.800453482379 OK ( 0.30 sec) Cl.inp -12.014421996940 OK ( 0.11 sec) Cm.inp -32145.587504856092 OK ( 0.16 sec) Co.inp -1380.064008932946 OK ( 0.29 sec) Cr.inp -1048.280115347608 OK ( 0.33 sec) Cs.inp -7783.852858867062 OK ( 0.50 sec) Cu.inp -1660.947580362267 OK ( 0.54 sec) Dy.inp -12424.359254432429 OK ( 0.43 sec) Er.inp -13365.376348109776 OK ( 0.34 sec) Es.inp -28975.418149043580 OK ( 0.06 sec) Eu.inp -11038.900942216247 OK ( 0.41 sec) Fe.inp -1269.185907354050 OK ( 0.07 sec) F.inp -24.155930244393 OK ( 0.10 sec) Fm.inp -31274.345815344681 OK ( 0.34 sec) Fr.inp -24256.533496930908 OK ( 0.41 sec) Ga.inp -141.305136524844 OK ( 0.15 sec) Gd.inp -10382.687670791605 OK ( 0.29 sec) Ge.inp -2076.605271023544 OK ( 0.69 sec) He.inp -2.855160426154 OK ( 0.05 sec) Hf.inp -14315.157855084755 OK ( 0.29 sec) Hg.inp -18489.969415112220 OK ( 0.75 sec) H.inp -0.457648648451 OK ( 0.05 sec) Ho.inp -12061.463640656379 OK ( 0.40 sec) I.inp -6277.337937891359 OK ( 0.05 sec) In.inp -5742.002592064514 OK ( 0.49 sec) Ir.inp -16809.392853649322 OK ( 0.55 sec) K.inp -599.894767798057 OK ( 0.05 sec) Kr.inp -1202.238539503367 OK ( 0.13 sec) La.inp -8907.178393448177 OK ( 0.14 sec) Li.inp -7.448964316275 OK ( 0.04 sec) Lr.inp -33560.761446558769 OK ( 0.23 sec) Lu.inp -13847.754838319992 OK ( 0.14 sec) Md.inp -32034.920390459163 OK ( 0.23 sec) Mg.inp -199.838235999815 OK ( 0.06 sec) Mn.inp -1148.426745992357 OK ( 0.28 sec) Mo.inp -7.280764062212 OK ( 0.12 sec) Na.inp -162.164361900050 OK ( 0.75 sec) Nb.inp -3788.706944734607 OK ( 0.26 sec) Nd.inp -9285.360557295486 OK ( 0.73 sec) Ne.inp -128.741292431383 OK ( 0.58 sec) Ni.inp -1507.584369129010 OK ( 0.54 sec) N.inp -54.324392743876 OK ( 0.14 sec) No.inp -32781.062987846934 OK ( 0.14 sec) Np.inp -26324.227023421859 OK ( 0.15 sec) O.inp -74.916452218172 OK ( 0.12 sec) Os.inp -16293.593739778917 OK ( 0.27 sec) Pa.inp -25009.637645804294 OK ( 0.28 sec) Pb.inp -19523.620036653578 OK ( 0.55 sec) Pd.inp -4937.941493761919 OK ( 0.59 sec) P.inp -341.025422074612 OK ( 0.96 sec) Pm.inp -9651.249736044896 OK ( 0.37 sec) Po.inp -20670.502303047524 OK ( 0.33 sec) Pr.inp -8895.969300207918 OK ( 0.29 sec) Pt.inp -16995.855824396447 OK ( 0.28 sec) Pu.inp -27028.459891878832 OK ( 0.65 sec) Ra.inp -14723.104398983758 OK ( 0.14 sec) Rb.inp -2936.319637163679 OK ( 0.55 sec) Re.inp -15779.783125021442 OK ( 0.15 sec) Rh.inp -4682.991529519681 OK ( 0.10 sec) Rn.inp -21819.776384259432 OK ( 0.72 sec) Ru.inp -4438.882360361490 OK ( 0.29 sec) Sb.inp -6310.230407621428 OK ( 0.27 sec) Sc.inp -758.665287388329 OK ( 0.22 sec) Se.inp -2401.120959563854 OK ( 0.39 sec) Si.inp -289.360567005379 OK ( 0.31 sec) S.inp -398.093297681922 OK ( 0.32 sec) Sm.inp -10038.122558654839 OK ( 0.56 sec) Sn.inp -6019.814831869667 OK ( 0.31 sec) Sr.inp -3129.388218546492 OK ( 0.23 sec) Ta.inp -14795.474901677357 OK ( 0.34 sec) Tb.inp -11229.649115708384 OK ( 0.19 sec) Tc.inp -4206.714144398878 OK ( 0.15 sec) Te.inp -6614.277191170430 OK ( 0.46 sec) Th.inp -24362.665311390014 OK ( 0.56 sec) Ti.inp -849.069869775766 OK ( 0.39 sec) Tl.inp -18964.980392422720 OK ( 0.18 sec) Tm.inp -12943.673231341270 OK ( 0.68 sec) U.inp -25598.130377186248 OK ( 0.98 sec) V.inp -941.660675122610 OK ( 0.08 sec) W.inp -15283.018032218457 OK ( 0.32 sec) Xe.inp -5307.534782330827 OK ( 0.26 sec) Yb.inp -13395.794054369184 OK ( 0.19 sec) Y.inp -3333.557345854181 OK ( 0.15 sec) Zn.inp -1699.535304184784 OK ( 0.10 sec) Zr.inp -3536.662607697580 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/ATOM/regtest-1 (65 of 240) done in 80.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581149 OK ( 4.93 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251469095 OK ( 4.09 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833454131 OK ( 3.28 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251473407 OK ( 7.72 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581141 OK ( 3.92 sec) H2O-hybrid-tpssh_libxc.inp -76.40464600997490 OK ( 4.57 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833454520 OK ( 6.10 sec) H2O-tpssx_libxc.inp -33.88300963207324 OK ( 2.92 sec) diamond_br89_libxc_uks.inp -11.06581614935770 OK ( 53.01 sec) diamond_br89_libxc.inp -11.06581614935770 OK ( 25.05 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-libxc (55 of 240) done in 122.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012413 OK ( 19.04 sec) Ar_mixed_planar.inp -21.07446762463988 OK ( 17.25 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739783 OK ( 3.08 sec) Ar_spatial_dep_dielec.inp -33.08869360710989 OK ( 14.07 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132566 OK ( 35.44 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-ps-implicit-1-3 (63 of 240) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QMMM/QS/regtest-cdft (81 of 240) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-nmr-6 (79 of 240) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-ot-1 (80 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966911984 OK ( 1.38 sec) H2_pao_exp.inp -1.160920889690758 OK ( 12.30 sec) H2_pao_fock.inp -1.160920879042479 OK ( 11.28 sec) H2_pao_rotinv.inp -1.160920882471318 OK ( 3.89 sec) H2_pao_gth.inp -1.160920853943101 OK ( 7.02 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 5.50 sec) H2_pao_exp_checkgrad.inp - OK ( 1.77 sec) H2_pao_fock_checkgrad.inp - OK ( 3.11 sec) H2_pao_rotinv_checkgrad.inp - OK ( 2.00 sec) H2_pao_gth_checkgrad.inp - OK ( 5.37 sec) H2_pao_fock_checkforces.inp - OK ( 4.92 sec) H2_pao_rotinv_checkforces.inp - OK ( 4.63 sec) H2O_hybrid_ML.inp -17.187378917430138 OK ( 1.86 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-pao-1 (68 of 240) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/SE/regtest-2-2 (82 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845206653692 OK ( 15.75 sec) almo-md-full-x-then-scf.inp -136.986095053499213 OK ( 22.48 sec) almo-md-no-aspc.inp -136.473484271103132 OK ( 7.94 sec) xalmo-scf-md.inp -136.705599282831713 OK ( 15.44 sec) almo-md.inp -136.622582483465806 OK ( 8.86 sec) almo-md-wannier.inp -136.473478972490227 OK ( 6.03 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-almo-md (67 of 240) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-gapw-1 (83 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.056222251243572 OK ( 14.92 sec) RI_MP2_H2O_MME.inp -17.054236985658861 OK ( 2.44 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399834361 OK ( 5.64 sec) RI_MP2_CH3.inp -7.285019528816034 OK ( 16.77 sec) opt_basis_O_ext_init.inp -0.09704622638034 OK ( 8.20 sec) opt_basis_O_auto_gen.inp -0.09700205312599 OK ( 9.11 sec) opt_basis_O_num_func.inp -0.09706585452646 OK ( 8.96 sec) RI_MP2_CH3_auto.inp -7.284947608511060 OK ( 17.86 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-ri-mp2 (69 of 240) done in 89.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-ps-implicit-1-1 (84 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-nonortho graphite.inp -0.192814784358E+02 OK ( 1.49 sec) graphite2.inp -0.192700098598E+02 OK ( 1.67 sec) graphite3.inp -0.192814784359E+02 OK ( 1.50 sec) graphite-stm.inp - OK ( 13.75 sec) graphite-lumo.inp -15.517030 OK ( 3.46 sec) graph_b111.inp 2.15955388E+01 OK ( 20.76 sec) graph_b111_gapw.inp 1.70661153E+01 OK ( 30.00 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-nonortho (71 of 240) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-pao-4 (85 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420359 OK ( 0.30 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482423017 OK ( 0.25 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549252 OK ( 0.45 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310725 OK ( 0.42 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672387 OK ( 0.53 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547741795 OK ( 0.50 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333186 OK ( 0.49 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839851 OK ( 0.57 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699593 OK ( 0.72 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934948 OK ( 0.64 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535751 OK ( 0.45 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410289 OK ( 0.43 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843827 OK ( 0.54 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997920 OK ( 0.46 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055763 OK ( 0.54 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735538 OK ( 0.57 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106034 OK ( 0.64 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522517 OK ( 0.62 sec) UO2-switch2binary_restart-1.inp -77.426302152735047 OK ( 0.57 sec) UO2-switch2binary_restart-2.inp -77.379440574247951 OK ( 0.52 sec) UO2-switch2binary_restart-3.inp -77.372160495540044 OK ( 0.56 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184137358864 OK ( 0.67 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600962788110 OK ( 0.54 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969918737873 OK ( 0.85 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440298183958134 OK ( 1.27 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246616984 OK ( 1.75 sec) UO2-2x2x2-genpot_units.inp -77.461096432231173 OK ( 0.58 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232738 OK ( 0.43 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309471 OK ( 0.67 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722075 OK ( 0.62 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219966 OK ( 1.23 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455303 OK ( 0.41 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101291 OK ( 1.04 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618425 OK ( 0.51 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020459837 OK ( 0.92 sec) UO2-2x2x2-cascade-1.inp -77.223324647985123 OK ( 3.46 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455303 OK ( 0.41 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043114780 OK ( 0.55 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089610 OK ( 0.43 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549252 OK ( 0.43 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266336 OK ( 0.59 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972895 OK ( 0.46 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232738 OK ( 0.47 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377197 OK ( 0.66 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543772 OK ( 0.47 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549252 OK ( 0.44 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915493 OK ( 0.54 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499316 OK ( 0.45 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070552 OK ( 0.50 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774068065 OK ( 0.30 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070623 OK ( 0.35 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827853597 OK ( 0.84 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827851608 OK ( 0.26 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827854933 OK ( 0.46 sec) UO2-4x4x4-fixd.inp -619.588154772235043 OK ( 0.76 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 1.66 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 1.94 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 2.12 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 1.10 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-7-2 (74 of 240) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-pod (86 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681314E+03 OK ( 4.87 sec) O2-UKS-NMR-2.inp 0.681793E+03 OK ( 5.13 sec) O2-UKS-NMR-3.inp 0.681173E+03 OK ( 4.80 sec) O2-UKS-NMR-4.inp 0.714228E+03 OK ( 2.43 sec) O2-UKS-NMR-5.inp 0.681793E+03 OK ( 5.21 sec) O2-UKS-NMR-6.inp 0.681793E+03 OK ( 5.31 sec) O2-UKS-NMR-7.inp 0.681055E+03 OK ( 5.61 sec) O2-UKS-NMR-8.inp 0.681793E+03 OK ( 5.47 sec) O2-UKS-NMR-9.inp 0.681173E+03 OK ( 4.93 sec) O2-UKS-NMR-10.inp 0.681055E+03 OK ( 5.22 sec) O2-UKS-NMR-11.inp 0.681793E+03 OK ( 6.05 sec) O2-UKS-NMR-12.inp 0.680232E+03 OK ( 5.22 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-nmr-uks-1 (75 of 240) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-5 (87 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.59 sec) mol.inp -0.713831957463E+02 OK ( 18.34 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.23 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.25 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.05 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.10 sec) water_3_fdbg.inp -348.94150458005095 OK ( 1.84 sec) water_3_fdbg_inv.inp -352.12828908277061 OK ( 2.02 sec) water_3_full.inp -12.8190719912 OK ( 0.98 sec) water_3_full_num.inp -12.8190719693 OK ( 0.89 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 4.23 sec) water_3_walls.inp -0.127764135533E+02 OK ( 4.16 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 3.84 sec) zwitt.inp -0.336338875788E+02 OK ( 3.45 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 7.70 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 8.28 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 7.54 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 10.10 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QMMM/SE/regtest (73 of 240) done in 84.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 1.86 sec) CH4-PBE0_TC.inp -7.94392207396097 OK ( 6.03 sec) CH3-PBE0_TC.inp -7.34351803812910 OK ( 7.25 sec) CH3-PBE0_TC_LRC.inp -7.35848767040132 OK ( 13.43 sec) CH4-PBE0_TC_LRC.inp -7.96099821194788 OK ( 11.04 sec) farming-1.inp - OK ( 12.93 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853355 OK ( 1.71 sec) Ne-periodic-shortrange.inp -772.98184640121019 OK ( 11.94 sec) wB97X-V.inp -1.11098988553660 OK ( 3.80 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-hybrid-4 (77 of 240) done in 75.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504501101 OK ( 3.04 sec) H2O-trunc-auto.inp -75.99943504501101 OK ( 3.25 sec) H2O-coul-0.inp -76.02314790926961 OK ( 2.27 sec) H2O-trunc-auto-md.inp -0.752385976551E+02 OK ( 4.15 sec) CH3-trunc-auto.inp -39.13005531258015 OK ( 3.78 sec) CH3-trunc-1.inp -39.36116309552179 OK ( 5.60 sec) CH3-trunc-auto-md.inp -0.387264302018E+02 OK ( 9.15 sec) CH3-coul-0.inp -39.39910229688930 OK ( 4.85 sec) h2o-respa.inp -76.02310918725365 OK ( 24.12 sec) h2o-respa_restart.inp -76.02267217093706 OK ( 16.78 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-hfx-periodic (76 of 240) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-almo-1 (90 of 240) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-nmr-1 (88 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488257587 OK ( 2.46 sec) ZrF2-PM6.inp -986.05934590949573 OK ( 0.70 sec) Hg_cat.inp -17.60873200000000 OK ( 0.24 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.06 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.07 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.06 sec) Fe2.inp -841.18110698087855 OK ( 0.28 sec) FeC.inp -545.05816363206475 OK ( 0.23 sec) FeH_1cat.inp -427.83088810217515 OK ( 0.40 sec) FeH_7cat.inp -144.32569270051394 OK ( 0.15 sec) FeH_8cat.inp -46.77363824958219 OK ( 0.27 sec) FeH_9cat.inp 11798.83943644446481 OK ( 0.10 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968342579 OK ( 2.25 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488257587 OK ( 2.37 sec) CH3Cl2.inp -675.24590158166939 OK ( 1.47 sec) c2h5cl.inp -567.95662868872819 OK ( 10.63 sec) sio2.inp -655.26147156431944 OK ( 3.42 sec) stp1.inp -1789.84713338782490 OK ( 0.27 sec) stp2.inp -1866.80999960500935 OK ( 0.34 sec) stp3.inp -1830.57737362865964 OK ( 0.25 sec) stp4.inp -1855.59205973407916 OK ( 0.26 sec) stp6.inp -1789.84713338782490 OK ( 0.23 sec) scan_zn_1w_cp2k.inp -282.31129947389348 OK ( 1.86 sec) zn_1w_debug.inp -329.29454943584022 OK ( 9.52 sec) H2O-32.inp -10178.11028409520804 OK ( 4.12 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983702 OK ( 0.30 sec) 2h2o_disp1.inp -649.05174548613320 OK ( 0.20 sec) 2h2o_disp2.inp -649.05174548613320 OK ( 0.20 sec) 2h2o_disp3.inp -649.14047694570957 OK ( 0.40 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/SE/regtest-2-2 (82 of 240) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-1-4 (91 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 2.32 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 1.44 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 2.37 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 2.22 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 2.01 sec) no-gapw-1.inp 0.239535E+04 OK ( 5.03 sec) no-gapw-2.inp 0.134947E+05 OK ( 2.54 sec) no-gapw-3.inp 0.135134E+05 OK ( 3.08 sec) no-gapw-4.inp 0.329469E+03 OK ( 4.61 sec) no-gapw-5.inp 0.163574E+05 OK ( 1.85 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 2.30 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 2.35 sec) no-gapw-1-distributed.inp 0.243668E+04 OK ( 5.13 sec) no-gapw-1-replicated.inp 0.239542E+04 OK ( 5.46 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 2.29 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 2.07 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 1.60 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 1.00 sec) no-gapw-gpw-1.inp 0.162123E+04 OK ( 1.37 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.62 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 3.39 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 3.18 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-nmr-6 (79 of 240) done in 70.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-ot-1 H2O.inp -17.13993164015302 OK ( 1.26 sec) H2O-print.inp -17.13993164015302 OK ( 2.63 sec) H2O-OT-1.inp -17.13993288492837 OK ( 1.69 sec) H2O-OT-2.inp -17.13993271168265 OK ( 1.41 sec) H2O-OT-3.inp -17.14010565282612 OK ( 5.01 sec) H2O-OT-4.inp -17.13983663781184 OK ( 0.84 sec) H2O-OT-5.inp -17.14028119979581 OK ( 0.50 sec) H2O-OT-6.inp -17.14023441029536 OK ( 2.44 sec) H2-1.inp -0.81434928939886 OK ( 2.06 sec) H2-2.inp -0.80551808334119 OK ( 1.40 sec) H2-3.inp -0.81893458480537 OK ( 2.02 sec) Ar-14.inp -20.95260103651541 OK ( 0.40 sec) Ar-15.inp -20.94915328744440 OK ( 0.49 sec) Ar-16.inp -20.95260103651541 OK ( 0.38 sec) Ar-17.inp -20.94915310647808 OK ( 0.39 sec) Ar-18.inp -20.95260103651541 OK ( 0.38 sec) Ar-19.inp -20.94915329488926 OK ( 0.48 sec) Ar-20.inp -20.95260103651541 OK ( 0.36 sec) Ar-21.inp -20.94915329581157 OK ( 0.45 sec) H2O-7.inp -16.61131961071498 OK ( 0.49 sec) H2O-8.inp -16.81098264028681 OK ( 1.65 sec) H2O-9.inp -16.81101028499617 OK ( 1.03 sec) H2O-10.inp -16.81101154767016 OK ( 1.23 sec) H2O-OT-ASPC-1.inp -17.13993294716181 OK ( 2.55 sec) H2O-OT-ASPC-2.inp -17.13994191007622 OK ( 1.96 sec) H2O-OT-ASPC-3.inp -17.13994199188305 OK ( 2.71 sec) H2O-OT-ASPC-4.inp -17.13994198373085 OK ( 2.90 sec) H2O-OT-ASPC-5.inp -17.13993068757216 OK ( 1.50 sec) H2O-OT-ASPC-6.inp -17.13941008471565 OK ( 1.35 sec) H2O-bs_input.inp -17.13993294311398 OK ( 1.33 sec) H2O-broyden-1.inp -17.16150836007282 OK ( 3.04 sec) H2O-broyden-2.inp -17.16049547941327 OK ( 2.80 sec) H2O-inverse_up.inp -17.14017488226970 OK ( 2.11 sec) H2O-magnetic.inp 0.00000000 OK ( 0.91 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-ot-1 (80 of 240) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/SE/regtest-3-4 (92 of 240) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-mp2-3 (93 of 240) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-ot-2 (89 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414226 OK ( 1.04 sec) H2O-gapw-all.inp -75.88129901176879 OK ( 1.41 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.52 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.56 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.55 sec) H2O-gapwxc-gth.inp -17.16421780562204 OK ( 2.21 sec) H2S-gapw.inp -11.26886317833803 OK ( 0.86 sec) HF_gapw_all_LB.inp -98.78814781392101 OK ( 1.26 sec) OF_gapw_all_lsd_LB.inp -174.10093735008547 OK ( 3.01 sec) H-gapw-all.inp -0.49303180665610 OK ( 0.58 sec) He2-all.inp -5.00398521082518 OK ( 0.90 sec) He2-all-md.inp -5.02915069972333 OK ( 4.14 sec) H2O-gapw-gth-pvh.inp -17.16034506414226 OK ( 1.10 sec) H2O-gapw-all_noortho.inp -75.88145710711673 OK ( 2.63 sec) H2O-gapw-all_localize_noortho.inp 7.0317611595 OK ( 0.83 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 0.85 sec) Be_GAPW.inp -14.78558413889303 OK ( 0.57 sec) Na_atom.inp -154.80563563671410 OK ( 4.31 sec) h2o_dist.inp -17.10541211310303 OK ( 2.55 sec) H2S-gapw-gop.inp -11.25667348915584 OK ( 2.15 sec) H2S-gapw-ot.inp -11.03318649902911 OK ( 0.95 sec) H2S-gapw-gop-ot.inp -11.25777225793775 OK ( 2.24 sec) xrd.inp - OK ( 1.57 sec) HF_gapw_TPSS.inp -100.48458714818827 OK ( 32.23 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-gapw (78 of 240) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-sccs-2 (94 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QMMM/QS/regtest-cdft HeH-water-noconstraint.inp -2.95332848940693 OK ( 7.53 sec) HeH-water-cdft-state-1.inp - OK ( 15.44 sec) HeH-water-cdft-state-2.inp - OK ( 11.51 sec) HeH-water-mixed-cdft-1.inp 0.318940758387 OK ( 4.55 sec) HeH-water-mixed-cdft-2.inp 0.318940758388 OK ( 6.64 sec) HeH-water-mixed-cdft-3.inp -2.564762048124581 OK ( 12.62 sec) HeH-water-mixed-cdft-4.inp -2.564762048117165 OK ( 17.29 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QMMM/QS/regtest-cdft (81 of 240) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-dm-ls-scf-3 (95 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649992146 OK ( 4.96 sec) almo-no-deloc.inp -137.557304848837788 OK ( 4.27 sec) s-almo-no-deloc.inp -376.100811006941512 OK ( 8.82 sec) FH-chain.inp -98.108319996672179 OK ( 5.64 sec) ion-pair.inp -115.006279649269274 OK ( 48.92 sec) LiF.inp -127.539319485646317 OK ( 17.56 sec) zero-electron-frag.inp -98.728605260047289 OK ( 9.86 sec) matrix-iterate.inp -127.379124535900800 OK ( 21.23 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-almo-2 (70 of 240) done in 126.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-hole-funct (96 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-gapw-4 CO.inp -111.98853660284672 OK ( 1.50 sec) CO_xastpxfh.inp -92.34078808086238 OK ( 4.58 sec) CO_xastpxfh_locall.inp -92.76703520816082 OK ( 5.69 sec) CO_xastpxfh_150Ry.inp -92.84739365620344 OK ( 6.35 sec) CO_xastpxfh_pdos.inp -92.34078808086238 OK ( 5.28 sec) H2O_gpw.inp -17.10774257571037 OK ( 3.96 sec) Ne-BP.inp -128.04346037104060 OK ( 6.98 sec) H2O_gpw_full_gapw.inp -17.10774257571037 OK ( 4.05 sec) H2O_Onopaw.inp -17.10774257571037 OK ( 3.98 sec) H2O_allnopaw.inp -16.14000416606963 OK ( 26.85 sec) H2O_Hnopaw_pp.inp -14.67461511721935 OK ( 0.91 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 1.63 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 1.58 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 1.80 sec) H2O_Onopaw_gop.inp -17.10699808931048 OK ( 3.41 sec) Fe.inp -1169.32261586004165 OK ( 1.15 sec) H2O_constant_extpot_GAPW.inp -17.15693243216038 OK ( 4.92 sec) H2O_uniform_efield_GAPW.inp -17.15696477358602 OK ( 6.96 sec) O2_xas_beta_spin.inp -20.79715367779687 OK ( 10.73 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-gapw-4 (72 of 240) done in 112.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/MC/regtest (97 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200878438 OK ( 7.91 sec) CH3_GPW.inp -7.299545145780592 OK ( 12.07 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-mp2-3 (93 of 240) done in 22.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049549434 OK ( 16.65 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-sccs-2 (94 of 240) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/SE/regtest-3-2 (98 of 240) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-bs (99 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005038 OK ( 6.74 sec) H2_dist_0.9_pao.inp -1.153696829898639 OK ( 7.56 sec) H2_dist_1.2_pao.inp -1.105593015894115 OK ( 6.02 sec) H2_dist_0.9_GP.inp -1.153605590903846 OK ( 0.76 sec) H2_dist_0.9_NN.inp -1.153602373734530 OK ( 3.56 sec) H2_dist_0.9_LAZY.inp -1.153510619362721 OK ( 0.82 sec) H2_GP_pot_checkforces.inp - OK ( 5.76 sec) H2_GP_overlap_checkforces.inp - OK ( 5.21 sec) H2_GP_r12_checkforces.inp - OK ( 5.61 sec) H2_LAZY_checkforces.inp - OK ( 5.92 sec) H2_NN_r12_checkforces.inp - OK ( 8.49 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-pao-4 (85 of 240) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-dft-filtermat (100 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725417468 OK ( 8.85 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726265902 OK ( 10.08 sec) Ar_mixed_cuboidal.inp -21.07447022552327 OK ( 18.21 sec) Ar_mixed_cylindrical.inp -21.07447169544875 OK ( 18.06 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467316 OK ( 2.53 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467315 OK ( 2.33 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550814 OK ( 6.05 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-ps-implicit-1-1 (84 of 240) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-nmr-4 (101 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 12.81 sec) JAC_us.inp -0.123302841454E+03 OK ( 12.96 sec) JAC_gen.inp -0.125331681881E+03 OK ( 13.88 sec) arginine.inp 0.109450724370E+00 OK ( 0.42 sec) arginine0.inp 0.115267385339E+00 OK ( 0.29 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.35 sec) water_reord.inp 0.183700943310E-02 OK ( 1.27 sec) phenobenz.inp 0.218738848255E+00 OK ( 0.44 sec) liquid.inp -0.857747949868E+02 OK ( 1.41 sec) wat125.inp -0.201482786158E+01 OK ( 0.49 sec) wat125_Tanneal.inp 125.767 OK ( 0.49 sec) wat125_Tanneal_restart.inp 443.013 OK ( 0.43 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 0.99 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.16 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.15 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.44 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 0.88 sec) acn-2.inp - OK ( 1.07 sec) H2OFe-5_75-2.inp - OK ( 0.38 sec) I3.inp 0.130398739829E+02 OK ( 0.23 sec) water_tip4p.inp -0.111390529409E-01 OK ( 1.67 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-5 (87 of 240) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-gpw-7 (102 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 2.64 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 2.30 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 2.94 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 2.68 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 2.50 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 2.94 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 2.92 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 2.69 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 2.81 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 2.73 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 2.70 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 2.86 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 2.72 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 2.87 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 10.04 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-nmr-1 (88 of 240) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-pol (103 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668849431 OK ( 6.67 sec) Al2O3.inp -202.455703790501275 OK ( 3.75 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 3.46 sec) Co_complex.inp -134.129933981865179 OK ( 1.63 sec) N3_rp_md.inp -270.165560049582950 OK ( 10.53 sec) N3_dp_md.inp -270.165693708853723 OK ( 10.39 sec) N3_rp_dp_md.inp -270.165612978419460 OK ( 11.53 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/SE/regtest-3-4 (92 of 240) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-6 (104 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-almo-1 almo-x.inp -137.653122944336587 OK ( 4.39 sec) almo-guess.inp -137.653042893416284 OK ( 10.18 sec) almo-scf.inp -137.652214083887742 OK ( 10.57 sec) almo-d.inp -85.963944793542922 OK ( 20.30 sec) almo-fullx.inp -137.653899517584364 OK ( 4.47 sec) almo-fullx-then-scf.inp -137.653043387706020 OK ( 6.85 sec) almo-then-wannier.inp -137.653091046048388 OK ( 4.72 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-almo-1 (90 of 240) done in 66.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-ot-2 N3-1.inp -29.59821176173585 OK ( 0.53 sec) N3-2.inp -29.65932125329674 OK ( 2.23 sec) N3-3.inp -29.49104040723433 OK ( 2.67 sec) N3-4.inp -29.21393266861519 OK ( 2.69 sec) N3-5.inp -29.50636857427774 OK ( 5.11 sec) N3-6.inp -29.47155900807343 OK ( 2.67 sec) N3-7.inp -29.34245996475151 OK ( 3.65 sec) N3-8.inp -27.49588880556587 OK ( 2.38 sec) N3-9.inp -29.51855208039714 OK ( 2.09 sec) N3-10.inp -29.76885496572326 OK ( 1.43 sec) H2O-sic-ad-1.inp -16.09479367270069 OK ( 0.82 sec) H2O-sic-ad-2.inp -16.19211475612121 OK ( 0.93 sec) H-1.inp -0.48747822927140 OK ( 0.37 sec) H-2.inp -0.48747588716604 OK ( 0.35 sec) H2O-1.inp -15.42239209734336 OK ( 0.36 sec) H2O.inp -17.16150637177878 OK ( 1.54 sec) H2O-dist-1.inp -34.28553811387586 OK ( 0.75 sec) H2O-dist-2.inp -34.28553811387586 OK ( 0.73 sec) H2O-dist-3.inp -34.28553811387586 OK ( 0.78 sec) H2O-dist-4.inp -34.28553811387586 OK ( 0.77 sec) H2O-dist-8.inp -33.47012389900128 OK ( 0.33 sec) H2_trip.inp -0.71619563505472 OK ( 0.83 sec) C-sic-1.inp -5.25260234791275 OK ( 1.85 sec) C-sic-2.inp -5.28420620593517 OK ( 1.15 sec) C_ot.inp -5.33746454516253 OK ( 0.63 sec) C_fermi.inp -5.34109284627943 OK ( 0.53 sec) Al_fermi.inp -8.17296838750617 OK ( 2.96 sec) H2O-plan-2.inp - OK ( 1.53 sec) H2O-plan-3.inp - OK ( 2.04 sec) H2O-broy.inp -15.92280592861541 OK ( 0.65 sec) H2O-dist-17.inp -33.47012389900128 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-ot-2 (89 of 240) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-ps-implicit-1-2 (105 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 1.05 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818486 OK ( 3.66 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106016 OK ( 2.19 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 1.77 sec) multipole_dipole.dbg_f_real.inp -0.386351982869722 OK ( 0.68 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345726 OK ( 3.48 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 2.13 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 3.29 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621473 OK ( 4.02 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.58 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.32 sec) multipole_ch_dip.dbg_st.inp 0.0000000140 OK ( 2.27 sec) multipole_ch_dip_qu.dbg_st.inp 0.0000000363 OK ( 1.35 sec) multipole_ch_qu.dbg_st.inp 0.0000000514 OK ( 1.22 sec) multipole_charge.dbg_st.inp 0.0000000017 OK ( 0.39 sec) multipole_dip_qu.dbg_st.inp 0.0000000326 OK ( 1.31 sec) multipole_dipole.dbg_st.inp 0.0000000107 OK ( 2.27 sec) multipole_quadrupole.dbg_st.inp 0.0000000579 OK ( 2.53 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 1.32 sec) water_charge_array.inp -0.396436748361E-03 OK ( 1.27 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 1.17 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 1.15 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 1.59 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 1.55 sec) argon_atprop.inp -0.211229963864E+00 OK ( 3.03 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 2.08 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 4.41 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 1.24 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-1-4 (91 of 240) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-dft-vdw-corr-2 (107 of 240) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/SE/regtest-2-1 (106 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 0.43 sec) H2O-32-dftb-ls-8.inp -65.156509052448342 OK ( 0.49 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112366 OK ( 0.39 sec) H2_curvy-1.inp -27.808687287777055 OK ( 2.14 sec) H2_curvy-2.inp -27.808687287777062 OK ( 6.08 sec) H2_curvy-3.inp -27.808687287777055 OK ( 2.21 sec) H2O-chebyshev-01.inp -32.574187281046825 OK ( 1.18 sec) H2O-ewindow-01.inp -17.178459065016831 OK ( 8.80 sec) H2O-dft-ecube.inp -51.496123150108922 OK ( 6.16 sec) H2O-dipole.inp 0.48621123 OK ( 4.54 sec) H2O-restart-write.inp -51.496123150108922 OK ( 4.39 sec) H2O-restart-read.inp -51.496123419141625 OK ( 1.91 sec) H2O-restart-read-curvy.inp -51.496124074418276 OK ( 2.70 sec) H2O-curvy-prop.inp -17.163926787927849 OK ( 4.70 sec) H2O-dftb-tc2-1.inp -65.156509353902834 OK ( 0.38 sec) H2O-dftb-tc2-2.inp -65.156509348964875 OK ( 0.39 sec) ch4_DIIS-TRS4.inp -7.995026750654134 OK ( 0.83 sec) cho_DIIS-TRS4.inp -22.137028020221507 OK ( 1.32 sec) C_TRS4.inp -5.308614065940786 OK ( 4.58 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-dm-ls-scf-3 (95 of 240) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-sparsity (108 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931216 OK ( 5.51 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832468 OK ( 6.75 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710761743 OK ( 1.26 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850055908 OK ( 1.22 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290239776 OK ( 0.42 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605729652 OK ( 2.25 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854821465 OK ( 1.19 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835241 OK ( 7.21 sec) CH_GV09_1.0.inp -4.43307760724213 OK ( 11.89 sec) H2O_GV09_1.0.inp -13.36025091212358 OK ( 15.24 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-hole-funct (96 of 240) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-admm-2 (109 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-gapw-1 CO.inp -110.24233125204853 OK ( 0.82 sec) CO_xastphh.inp -100.25171072119454 OK ( 1.82 sec) CO_xastphh_r.inp -90.51322995242356 OK ( 3.53 sec) CO_xastpfh.inp -79.09997117400215 OK ( 4.87 sec) CH3SH_xastpfh_overlap.inp -430.51912534155196 OK ( 30.74 sec) CH3SH_xastpfh_list.inp -430.51907934798299 OK ( 8.38 sec) c8_pmix_gapw_all.inp -302.63376739633406 OK ( 9.55 sec) c8_pmix_gapw_all_xashh.inp -297.77088288770960 OK ( 7.38 sec) c8_broy_gapw_all.inp -303.76231051465669 OK ( 2.01 sec) c8_broy_gapw_all_xashh.inp -296.95066303780266 OK ( 18.30 sec) CO_xastpfh_gsot.inp -79.09997113686535 OK ( 5.82 sec) CO_xastpflex.inp -104.77564814885724 OK ( 21.62 sec) CO_xastpflex_c0.3l0.7.inp -96.35052435517366 OK ( 3.05 sec) CO_xastpflex_c0.3.inp -96.24333752602617 OK ( 3.03 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-gapw-1 (83 of 240) done in 129.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-double-hybrid-2 (110 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.03 sec) O2.inp -23.350344185743417 OK ( 2.29 sec) H2O-3.inp -23.374149178307519 OK ( 6.96 sec) N3-rp_colvar.inp -270.215634431174863 OK ( 9.46 sec) Periclase.inp -44.998481897030160 OK ( 2.71 sec) Periclase_2.inp -42.823082154004396 OK ( 6.30 sec) H2O-MNDO-KDSOd.inp -351.37908064005393 OK ( 2.30 sec) LM-KSDO.inp -5270.28169316254935 OK ( 4.55 sec) LM-KSDO-D.inp -5270.37710158088612 OK ( 6.79 sec) SiO2.inp -2190.75383863474326 OK ( 10.69 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/SE/regtest-3-2 (98 of 240) done in 58.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833315031 OK ( 10.45 sec) cu2cl6_m3_std.inp -169.43148291945792 OK ( 10.58 sec) cu2cl6_m1_clp6cud9.inp -183.98920658853467 OK ( 11.08 sec) cu2cl6_m3_clp6cud9.inp -183.76051966166466 OK ( 10.86 sec) o2.inp -31.67129696552875 OK ( 13.03 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-bs (99 of 240) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-dm-ls-scf-1 (112 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-embed H2O_H2_pbe.inp -18.324584645472388 OK ( 15.63 sec) H2O_H2_pbe_mp2.inp -18.317851247004956 OK ( 19.09 sec) H2O_H2_pbe_rpa_restart.inp -18.361086670578590 OK ( 7.42 sec) H4_H8_pbe_pbe0_const_pot.inp -3.973429059164195 OK ( 76.68 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711922 OK ( 8.75 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558191 OK ( 8.55 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244876 OK ( 17.16 sec) H2O_H2_pbe_grid.inp -18.324651451135249 OK ( 15.07 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387296 OK ( 7.32 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378215 OK ( 6.92 sec) H_H_given_embed.inp -0.490806789474798 OK ( 2.36 sec) H2O_H2_pbe_baerends_uks.inp -18.324654528256904 OK ( 42.04 sec) H2O_H2_pbe_FAB.inp -18.382658543409640 OK ( 24.01 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-embed (62 of 240) done in 258.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-admm-dm (113 of 240) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/SE/regtest (111 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 0.92 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 2.74 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 2.29 sec) o2-gapw-uks-1.inp 0.754508E+03 OK ( 6.21 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 0.87 sec) c2h2_list-1.inp 0.287924E+03 OK ( 3.40 sec) no_list-1.inp 0.105739E+04 OK ( 4.97 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 4.44 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 6.29 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 2.86 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 1.61 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 2.22 sec) o2-gapw-uks-restart-1.inp 0.754508E+03 OK ( 6.16 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-nmr-4 (101 of 240) done in 52.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 2.61 sec) MC_QS_restart.inp -51.34909000 OK ( 3.13 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 3.59 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 3.19 sec) GEMC_swap_box1.inp 0.55872200 OK ( 5.51 sec) canonical.inp 0.55333815 OK ( 0.18 sec) canonical_bias.inp 0.38566238 OK ( 0.45 sec) virial.inp -.723498E+03 OK ( 0.67 sec) hmc.inp -2.49775342 OK ( 12.68 sec) MC_QS_cluster.inp -123.50714373337354 OK ( 38.34 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/MC/regtest (97 of 240) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-double-hybrid-3 (115 of 240) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-md-extrap (114 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641265376 OK ( 11.48 sec) Si_bulk8-2.inp -31.297821641265376 OK ( 11.36 sec) Si_bulk8-3.inp -31.297821641274933 OK ( 11.75 sec) Si_bulk8-4.inp -31.297821641259713 OK ( 11.54 sec) Si_bulk8-5.inp -31.297821641806543 OK ( 11.68 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-dft-filtermat (100 of 240) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-ps-implicit-2-3 (116 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216396079 OK ( 5.05 sec) si8_broy_kry.inp -31.06534449819206 OK ( 8.80 sec) si8_broy_kry_r.inp -31.06537126804658 OK ( 16.04 sec) H2O-meta-mindisp.inp -0.171442928644E+02 OK ( 4.30 sec) H2O-meta-mindisp2.inp -0.171500041399E+02 OK ( 5.12 sec) si8_broy_lsd.inp -31.14863007675817 OK ( 9.94 sec) md-01.inp -0.116386167908E+01 OK ( 7.14 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-gpw-7 (102 of 240) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-gpw-2-2 (117 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587665 OK ( 1.30 sec) Ar-ref-2.inp -42.09263109461517 OK ( 1.63 sec) Ar-ref-3.inp -42.11488990470016 OK ( 9.45 sec) Ar-ref-4.inp -42.28547136845751 OK ( 12.03 sec) Ar-ref-5.inp -42.11488990470016 OK ( 3.45 sec) Ar-ref-6.inp -42.28547136845757 OK ( 3.92 sec) Ar-ref-7.inp -42.28547136845757 OK ( 3.96 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-sparsity (108 of 240) done in 41.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 1.14 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 1.18 sec) JAC_distr.inp -0.123353543684E+03 OK ( 14.80 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.37 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.18 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 1.03 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.57 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 4.15 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.71 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.21 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.09 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 0.78 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 0.81 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 0.75 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 1.25 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 1.27 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 1.25 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 1.21 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 1.22 sec) cubane_15.inp 0.1143720633 OK ( 0.68 sec) cubane_0.inp 0.1143720633 OK ( 0.70 sec) cf_genpot_debug.inp - OK ( 0.30 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 2.14 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 1.27 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.81 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.14 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.14 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.14 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.43 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.58 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.38 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.36 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.36 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-6 (104 of 240) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-epr-1 (118 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.13 sec) H2OandI-dangchang.inp -0.264972264736E+01 OK ( 17.86 sec) deca_cg.inp -0.710872118265618 OK ( 0.42 sec) deca_sc.inp -0.252779471272457 OK ( 0.80 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 ( 2.04 sec) nacl_sc.inp -160.303854183864075 OK ( 4.60 sec) quartz_cg.inp 0.110910625643E+02 OK ( 14.33 sec) quartz_sc.inp 0.110910625668E+02 OK ( 13.36 sec) flibe.inp -0.117512040363E+01 OK ( 0.20 sec) fli_small1.inp 1.310083443876858 OK ( 0.05 sec) fli_small2.inp -0.280532103030175 OK ( 0.05 sec) fli_small3.inp -0.204261021617205 OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-pol (103 of 240) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-3 (120 of 240) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-4 (119 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273364 OK ( 0.09 sec) c2h4.inp -311.78373390456755 OK ( 0.10 sec) ch2o.inp -475.58698781898659 OK ( 0.15 sec) ch4.inp -180.05471494670982 OK ( 0.07 sec) ch4-restart.inp -180.05471494670982 OK ( 0.07 sec) h2o.inp -348.56201315272006 OK ( 0.26 sec) h2o_lsd.inp -348.56201315083581 OK ( 0.40 sec) h2op.inp -325.35457974557710 OK ( 0.09 sec) hcn.inp -346.49686119222838 OK ( 0.11 sec) hf.inp -499.98506659307873 OK ( 0.24 sec) nh4.inp -256.98965446201572 OK ( 0.13 sec) st.inp -2068.33296097918765 OK ( 0.81 sec) ch4-ot.inp -180.05385433112988 OK ( 0.28 sec) h2o_lsd-ot.inp -348.56201309940195 OK ( 5.07 sec) O-ROKS.inp -316.09951999999998 OK ( 0.04 sec) O2-ROKS.inp -641.56947944509795 OK ( 0.35 sec) NO2-ROKS.inp -746.41195758854064 OK ( 0.34 sec) hf_z.inp -499.28113628477752 OK ( 0.24 sec) h2o_meta.inp -0.127588615393E+02 OK ( 2.81 sec) H2O-PDDG.inp -327.87747718063753 OK ( 0.08 sec) b2h6_pm6.inp -191.26932146375466 OK ( 0.26 sec) ch2o_pm6.inp -440.23051289700749 OK ( 0.26 sec) hcn_pm6.inp -314.52868313880822 OK ( 0.25 sec) md.inp -233.396761017515928 OK ( 2.61 sec) O2-ROKS-PM6.inp -580.14588779285612 OK ( 0.42 sec) hcl.inp -279.22122951626682 OK ( 4.59 sec) hcl_ot.inp -279.22471953354273 OK ( 13.16 sec) hcl_z.inp -279.21403016786428 OK ( 3.62 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/SE/regtest-2-1 (106 of 240) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-rma (121 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797545 OK ( 9.86 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672462 OK ( 11.05 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209010 OK ( 11.65 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230253 OK ( 2.12 sec) Ar_neumann.inp -21.07453252008565 OK ( 19.04 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-ps-implicit-1-2 (105 of 240) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-hybrid-3 (122 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 2.28 sec) dftd3_t5.inp -0.00012095226817 OK ( 2.52 sec) dftd3_t6.inp -84.2986351038 OK ( 4.75 sec) dftd3_t7.inp -84.2986244998 OK ( 4.73 sec) dftd3_t8.inp -0.00115782786021 OK ( 8.19 sec) dftd3_t9.inp -0.00115772641844 OK ( 2.92 sec) dftd3_t10.inp -0.00117296325816 OK ( 2.80 sec) dftd3_t11.inp -84.2986400085 OK ( 5.06 sec) dftd3_t12.inp -0.00117296325816 OK ( 2.97 sec) dftd3_t13.inp -0.00045037056834 OK ( 0.75 sec) dftd3_t14.inp -0.00022349123009 OK ( 0.84 sec) argon01.inp -85.04629442522665 OK ( 1.56 sec) argon02.inp -85.20827670474658 OK ( 1.53 sec) argon03.inp -84.84223598446209 OK ( 2.77 sec) argon04.inp -84.50690854765951 OK ( 1.46 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-dft-vdw-corr-2 (107 of 240) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-excl-R (123 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055041135 OK ( 1.48 sec) H2-big-2.inp -27.808422055528254 OK ( 1.41 sec) H2-big-3.inp -27.808586398678841 OK ( 1.50 sec) H2-big-4.inp -27.808505168773866 OK ( 1.53 sec) H2-big-5.inp -18.233645147453643 OK ( 0.67 sec) H2-big-6.inp -18.233645147453643 OK ( 0.64 sec) H2-big-7.inp -27.808422055041135 OK ( 2.75 sec) H2-big-8.inp -27.808422055041135 OK ( 2.51 sec) H2-big-9.inp -27.808395635731461 OK ( 1.51 sec) H2-big-10.inp -27.861568814070665 OK ( 6.13 sec) H2-big-11.inp -27.861591270147809 OK ( 11.81 sec) H2-big-12.inp -27.808422055041135 OK ( 1.51 sec) H2O-32-se-ls-2.inp -91.844809918117363 OK ( 1.42 sec) H2-big-nimages.inp -27.808422055041135 OK ( 1.55 sec) H2O-32-dftb-ls-2.inp -32.574187281046825 OK ( 0.36 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537354 OK ( 1.25 sec) H2O-32-dftb-ls-3.inp -65.156508566365318 OK ( 0.38 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-dm-ls-scf-1 (112 of 240) done in 48.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246289276 OK ( 8.22 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080372850 OK ( 9.49 sec) CH3-BP-CAUCHY.inp -7.36936246289276 OK ( 8.34 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080372850 OK ( 10.22 sec) CH4-BP-MO_DIAG.inp -8.07859057522305 OK ( 5.05 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522306 OK ( 5.07 sec) CH4-BP-NONE.inp -8.07630758919987 OK ( 4.98 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-admm-2 (109 of 240) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-excl-G (125 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596212970 OK ( 16.46 sec) hellium-pbe-4A.inp -4.96152027219957 OK ( 31.85 sec) hellium-pbe-5A.inp -4.96149931118311 OK ( 25.10 sec) ethylene-pbe-4A.inp -26.56120428551344 OK ( 20.36 sec) furane-pbe-4A.inp -80.83277822270712 OK ( 56.42 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-pod (86 of 240) done in 153.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/SE/regtest H2O-MNDO.inp -351.41062851273364 OK ( 0.07 sec) c2h4.inp -311.78373390456755 OK ( 0.09 sec) ch2o.inp -475.58698781898704 OK ( 0.17 sec) ch4.inp -180.05471494670982 OK ( 0.10 sec) ch4-restart.inp -180.05471494670982 OK ( 0.07 sec) h2o.inp -348.56201315272023 OK ( 0.29 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.38 sec) h2op.inp -325.35457974557710 OK ( 0.13 sec) hcn.inp -346.49686119222838 OK ( 0.09 sec) hf.inp -499.98506659307856 OK ( 0.30 sec) nh4.inp -256.98965446201555 OK ( 0.18 sec) st.inp -2068.33296098873461 OK ( 0.78 sec) ch4-ot.inp -180.05385433112988 OK ( 0.27 sec) h2o_lsd-ot.inp -348.56201309940235 OK ( 5.59 sec) O-ROKS.inp -316.09951999999998 OK ( 0.06 sec) O2-ROKS.inp -641.56947944509750 OK ( 0.39 sec) NO2-ROKS.inp -746.41195754911530 OK ( 0.34 sec) c2h4_rm1.inp -306.76506723638988 OK ( 0.09 sec) h2op_2.inp -329.25843414422042 OK ( 0.96 sec) h2po4.inp -2630.34613336847269 OK ( 3.32 sec) geom.inp -5484.98115383715140 OK ( 4.84 sec) b2h6_pm6.inp -191.26932146375452 OK ( 0.25 sec) ch2o_pm6.inp -440.23051289700788 OK ( 0.29 sec) hcn_pm6.inp -314.52868313880845 OK ( 0.23 sec) H2O-MNDOD.inp -351.41062850631795 OK ( 0.30 sec) hcl.inp -277.98253318495534 OK ( 0.11 sec) brcl.inp -421.70439235613492 OK ( 0.33 sec) sih_x.inp -96.26092844300446 OK ( 0.10 sec) sih_y.inp -96.26092844300446 OK ( 0.10 sec) tio.inp -349.24954119989440 OK ( 0.32 sec) tio_noheader.inp -349.24954119989440 OK ( 0.16 sec) H2O-MNDO-si.inp -351.41062850810090 OK ( 0.10 sec) H2O-MNDO-si-nc.inp -351.41062851273364 OK ( 0.10 sec) h2o_gks.inp -312.50238362395925 OK ( 0.09 sec) h2o_gks_p.inp -312.50255232278704 OK ( 1.13 sec) h2o_gks_e.inp -312.28506268669094 OK ( 1.28 sec) ice-ewald-mol.inp -2502.02061965270059 OK ( 0.57 sec) ice-ewald-nomol.inp -2502.02061965270150 OK ( 0.55 sec) ice-ewald-r_cut.inp -2502.01852258319241 OK ( 0.48 sec) dimer_atprop.inp -697.08211512091430 OK ( 1.04 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/SE/regtest (111 of 240) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-lrigpw (127 of 240) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/ATOM/regtest-2 (126 of 240) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QMMM/QS/regtest-3 (124 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245524880 OK ( 9.23 sec) CH3-BP-NONE_DM.inp -7.36784986949237 OK ( 8.47 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787150447 OK ( 9.99 sec) CH4-BP-NONE_DM.inp -8.07630758920006 OK ( 5.15 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364429 OK ( 5.77 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448824589 OK ( 4.73 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554813 OK ( 6.50 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-admm-dm (113 of 240) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-lrigpw-2 (128 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.407240364456399 OK ( 29.08 sec) H2O_DSD-BLYP.inp -76.445481876244102 OK ( 30.19 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-double-hybrid-2 (110 of 240) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-admm-3 (129 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-md-extrap extrap-1.inp -34.29743948288448 OK ( 1.69 sec) extrap-2.inp -34.29743973262727 OK ( 1.95 sec) extrap-3.inp -34.29743973259223 OK ( 1.96 sec) extrap-4.inp -23.96820372058750 OK ( 2.15 sec) extrap-5.inp -34.29743973259223 OK ( 1.91 sec) extrap-6.inp -34.29743996643140 OK ( 1.95 sec) extrap-7.inp -24.76644638274712 OK ( 2.19 sec) extrap-8.inp -34.29743818524956 OK ( 1.59 sec) extrap-9.inp -34.29743969070998 OK ( 2.20 sec) extrap-10.inp -34.29743973259223 OK ( 1.85 sec) extrap-1-far.inp -34.03789137521021 OK ( 1.77 sec) extrap-2-far.inp -34.03789135561562 OK ( 1.72 sec) extrap-3-far.inp -34.03789135566729 OK ( 1.64 sec) extrap-4-far.inp -34.03789135566568 OK ( 1.59 sec) extrap-5-far.inp -34.03789135566729 OK ( 1.78 sec) extrap-6-far.inp -34.03789123925030 OK ( 1.62 sec) extrap-7-far.inp -34.03789133026788 OK ( 1.90 sec) extrap-8-far.inp -34.03789135566645 OK ( 1.63 sec) extrap-9-far.inp -34.03789156693588 OK ( 2.15 sec) extrap-10-far.inp -34.03789135566729 OK ( 1.68 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-md-extrap (114 of 240) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-cdft-3 (130 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.418589977568658 OK ( 20.09 sec) CH3_B2PLYP_allelec.inp -39.776989558289081 OK ( 28.84 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-double-hybrid-3 (115 of 240) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-gw-cubic (131 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134796 OK ( 34.43 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400041286 OK ( 15.68 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-ps-implicit-2-3 (116 of 240) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-double-hybrid-1 (132 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674841391 OK ( 5.43 sec) H2O-meta.inp -17.16168353864566 OK ( 4.98 sec) H2O-meta_res0.inp -17.16173774136354 OK ( 2.26 sec) H2O-meta_res1.inp -17.16200759021188 OK ( 1.40 sec) H2O-meta_res2.inp -17.16019189138903 OK ( 3.32 sec) H2O-meta_res3.inp -17.16211383661781 OK ( 3.52 sec) H2O-tpss.inp -34.47564039699694 OK ( 2.45 sec) H2O-tpss_new.inp -34.47564039699694 OK ( 2.25 sec) farming.inp - OK ( 4.48 sec) H2O-meta_coord.inp -0.171568202244E+02 OK ( 5.61 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 3.11 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 3.20 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-gpw-2-2 (117 of 240) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-mp2-4 (133 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.12 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.26 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.15 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.38 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.15 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.23 sec) al2o3.inp -0.281494799779E+03 OK ( 0.61 sec) al2o3-res.inp -0.281518554272E+03 OK ( 2.16 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.39 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.43 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.46 sec) nh3_dist_npt.inp -0.612567549413E+00 OK ( 0.50 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.28 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.33 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.34 sec) cu_eam_3.inp -0.089118611086518 OK ( 2.78 sec) NaCl.inp -0.754271873807E+02 OK ( 0.50 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.45 sec) water_2_TS.inp -0.0007023080 OK ( 3.81 sec) water_2_TS_CG.inp -0.0034700359 OK ( 8.26 sec) argon.inp -0.0001787063 OK ( 2.42 sec) 2d_pot.inp -0.3565466437 OK ( 0.14 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.47 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.46 sec) ace_ala_nme-amber.inp -0.1257394724 OK ( 0.45 sec) agpt.inp -0.292077327941E+01 OK ( 1.11 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.18 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.05 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-2019-06-07_11-14-15/tests/Fist/regtest-3 (120 of 240) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-sym-3 (134 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.26 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 0.79 sec) nh3-meta-ref.inp - OK ( 0.45 sec) nh3-meta-ref2.inp - OK ( 0.15 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 0.82 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 0.88 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 0.79 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 0.90 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 0.81 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 0.89 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 0.76 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.11 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.28 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.26 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.29 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.27 sec) H2O-restraint_3x3.inp 0.769155421056E-03 OK ( 0.10 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.28 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.29 sec) loop.inp -0.110975214201E+01 OK ( 0.39 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.24 sec) cyhex.inp 0.334467445119E-01 OK ( 0.30 sec) cycbut.inp 0.146699955633E+00 OK ( 0.33 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.12 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.14 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.15 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.14 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.15 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.17 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.18 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.15 sec) acn_respa.inp -0.161228239673E+00 OK ( 0.78 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.24 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.70 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.39 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.27 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.23 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 0.81 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 0.85 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.21 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.17 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 0.71 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 0.93 sec) nh3-meta-walks_1r.inp 0.955868401522E-02 OK ( 0.88 sec) nh3-meta-walks_2r.inp 0.146633526522E-01 OK ( 0.83 sec) H2O-meta-combine.inp 0.104312613924E-02 OK ( 0.20 sec) lewis.inp -25.423499443424973 OK ( 0.74 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-4 (119 of 240) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-gpw-6-4 (135 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 7.50 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 11.02 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 9.93 sec) NO2-EPR-keys-1.inp -0.137161E-02 OK ( 6.83 sec) H2Om.inp -75.90112324269242 OK ( 9.89 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-epr-1 (118 of 240) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/LIBTEST (136 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-rma H2O-32-dftb-ls-2_mult.inp -32.563908850166179 OK ( 0.40 sec) H2O-32-dftb-ls-2.inp -32.563908850166179 OK ( 0.36 sec) H2O-OT-ASPC-1.inp -17.13993294716181 OK ( 2.70 sec) H2O-OT-ASPC-1_clusters.inp -17.13993294716181 OK ( 2.85 sec) H2-big-nimages.inp -27.808422055041135 OK ( 1.67 sec) H2-big-nimages_clusters.inp -27.808422055041149 OK ( 1.49 sec) H2O_grad_gpw.inp -17.082584775511840 OK ( 23.75 sec) OH-H2O-bsse.inp -0.112213 OK ( 6.87 sec) H2O-6.inp -17.14603641576940 OK ( 0.50 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-rma (121 of 240) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-5-vib (137 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.19 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 ( 0.22 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 ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.23 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 ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.22 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 ( 0.23 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 ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-excl-R (123 of 240) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-hfx-stress (138 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223302 OK ( 8.00 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401855 OK ( 3.40 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312666 OK ( 3.38 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702202 OK ( 7.99 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245508170 OK ( 2.70 sec) Li-hybrid-MCY3.inp -7.46323602712949 OK ( 13.17 sec) Ne-hybrid-MCY3.inp -128.86159937483919 OK ( 5.29 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-hybrid-3 (122 of 240) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-admm-1 (139 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.19 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 ( 0.22 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-excl-G (125 of 240) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-sym-4 (140 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-cdft-3 HeH-noconstraint.inp -3.01067446615057 OK ( 2.15 sec) HeH-cdft-state-1.inp 0.048406444539 OK ( 2.94 sec) HeH-cdft-state-2.inp 1.819391902441 OK ( 3.16 sec) HeH-mixed-cdft-1.inp 509.054275707895 OK ( 0.57 sec) HeH-mixed-cdft-2.inp 509.054275707895 OK ( 0.58 sec) HeH-mixed-cdft-3.inp 544.950180203995 OK ( 0.60 sec) HeH-mixed-cdft-11.inp 616.641603573403 OK ( 0.59 sec) HeH-mixed-cdft-4.inp -2.432588089626468 OK ( 0.81 sec) HeH-mixed-cdft-5.inp -2.432588089626468 OK ( 0.76 sec) HeH-mixed-cdft-6.inp -2.438344396867012 OK ( 2.85 sec) HeH-mixed-cdft-7.inp -2.438344396867012 OK ( 2.91 sec) HeH-mixed-cdft-12.inp -2.84548287253429 OK ( 0.56 sec) HeH-mixed-cdft-8.inp 509.054275707895 OK ( 0.74 sec) HeH-mixed-cdft-9.inp -2.432588089626469 OK ( 1.04 sec) HeH-mixed-cdft-10.inp -2.438344396867016 OK ( 3.87 sec) HeH-mixed-cdft-13.inp -2.84548287253429 OK ( 0.76 sec) HeH-mixed-cdft-14.inp -2.432588089626467 OK ( 1.07 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-cdft-3 (130 of 240) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-sym-2 (141 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.35 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 ( 0.05 sec) He_4.inp -1.344280962964 OK ( 0.05 sec) He_5.inp -1.408879880907 OK ( 0.04 sec) F_1.inp -24.171954774816 OK ( 0.10 sec) F_2.inp -24.171954774816 OK ( 0.11 sec) F_3.inp -24.171954774816 OK ( 0.13 sec) F_4.inp -23.517790822115 OK ( 0.08 sec) F_5.inp -23.437623684262 OK ( 0.10 sec) U.inp -25598.253318868785 OK ( 8.27 sec) Ru.inp -15.9518066199 OK ( 3.32 sec) Ru_basis.inp -15.951806619855 OK ( 0.10 sec) Ru_conf.inp -15.9897774741 OK ( 5.42 sec) atom_1.inp -0.462506882641 OK ( 0.07 sec) atom_2.inp -0.356859139125 OK ( 0.08 sec) atom_3.inp -0.462506882641 OK ( 0.09 sec) atom_4.inp -0.146531730136 OK ( 0.08 sec) atom_5.inp -0.462506882641 OK ( 0.08 sec) atom_c1.inp -0.460470116001 OK ( 0.06 sec) atom_c2.inp -0.348633649362 OK ( 0.05 sec) atom_c3.inp -0.460470116001 OK ( 0.03 sec) atom_c4.inp -0.038182392054 OK ( 0.04 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 ( 0.03 sec) slater_2.inp -24.243036046114 OK ( 0.41 sec) slater_3.inp -2.838751324071 OK ( 0.02 sec) slater_4.inp 8.063992740899 OK ( 0.06 sec) slater_5.inp 109583.1142107928 OK ( 0.06 sec) slater_6.inp 3762956.0626798300 OK ( 0.23 sec) slater_7.inp -2.8616551247 OK ( 1.06 sec) slater_8.inp -0.1875976021 OK ( 0.09 sec) slater_9.inp -525.7615443522 OK ( 0.39 sec) slater_10.inp -2.841058209720 OK ( 0.02 sec) Hg.inp -19601.624766751258 OK ( 3.99 sec) C.inp -37.799871796427 OK ( 0.30 sec) C_ADMM.inp -37.758721798835 OK ( 0.17 sec) C_tpss.inp -37.801438870459 OK ( 0.42 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/ATOM/regtest-2 (126 of 240) done in 45.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166135153 OK ( 0.90 sec) C4H10-qmmm-gauss-1.inp -27.99615935895864 OK ( 0.66 sec) C4H10-qmmm-gauss-2.inp -14.5644203759 OK ( 0.88 sec) C4H10-qmmm-gauss-3.inp -16.28646466218864 OK ( 1.57 sec) C4H10-qmmm-gauss-4.inp -14.20640099629949 OK ( 1.60 sec) C4H10-qmmm-gauss-5.inp -14.20640099629951 OK ( 1.58 sec) C4H10-qmmm-gauss-6.inp -14.20640099629963 OK ( 1.58 sec) C4H10-qmmm-gauss-7.inp -14.93841856898771 OK ( 1.57 sec) C4H10-qmmm-gauss-9.inp -14.5593809075 OK ( 0.86 sec) C4H10-qmmm-gauss-10.inp -58.7819435512 OK ( 1.04 sec) C4H10-qmmm-gauss-11.inp -69.4186451941 OK ( 2.15 sec) C11H24-qmmm-gauss-0.inp -27.4305594837 OK ( 2.13 sec) sio2-qmmm-gauss-1.inp -487.25602647620713 OK ( 2.10 sec) sio2-qmmm-gauss-2.inp -487.31898447629760 OK ( 2.00 sec) sio2-qmmm-gauss-3.inp -488.02714101493734 OK ( 1.10 sec) constr.inp -28.2314151412 OK ( 3.92 sec) C4H10-qmmm-gauss-12.inp -14.20640099629961 OK ( 1.50 sec) constr_hb_mm.inp -30.72831524242602 OK ( 2.83 sec) constr_hb_qm.inp -30.55019251857212 OK ( 2.94 sec) water_3_dist.inp -0.171314409831E+02 OK ( 1.20 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QMMM/QS/regtest-3 (124 of 240) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-sym-5 (143 of 240) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-gapw-3 (142 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198121 OK ( 5.83 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522305 OK ( 4.88 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105474 OK ( 5.70 sec) CH4-BP-CAUCHY.inp -8.07859057522305 OK ( 4.94 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105474 OK ( 5.65 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554813 OK ( 6.29 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003348061 OK ( 6.11 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-admm-3 (129 of 240) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-ri-laplace-mp2 (144 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557463679 OK ( 10.27 sec) H2O_ADMM_MP2.inp -17.275288074997892 OK ( 24.09 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-mp2-4 (133 of 240) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-pexsi (145 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.06 sec) c_27_CdSb.inp - OK ( 0.07 sec) c_27_Cementite.inp - OK ( 0.11 sec) c_27_CNCl.inp - OK ( 0.09 sec) c_27_Co2Si.inp - OK ( 0.08 sec) c_27_CrB.inp - OK ( 0.05 sec) c_27_Cu3Sb.inp - OK ( 0.09 sec) c_27_CuSbS2.inp - OK ( 0.10 sec) c_27_CuTe.inp - OK ( 0.06 sec) c_27_Fe2C.inp - OK ( 0.08 sec) c_27_FeB.inp - OK ( 0.06 sec) c_27_FeS2.inp - OK ( 0.07 sec) c_27_Ga3Pt5.inp - OK ( 0.10 sec) c_27_GeS.inp - OK ( 0.07 sec) c_27_gPu.inp - OK ( 0.04 sec) c_27_HgCl2.inp - OK ( 0.07 sec) c_27_I2.inp - OK ( 0.03 sec) c_27_KCNS.inp - OK ( 0.12 sec) c_27_MgB2C2.inp - OK ( 0.18 sec) c_27_MgB4.inp - OK ( 0.09 sec) c_27_MnP.inp - OK ( 0.08 sec) c_27_MoPt2.inp - OK ( 0.10 sec) c_27_PbCl2.inp - OK ( 0.08 sec) c_27_PtSn4.inp - OK ( 0.09 sec) c_27_ReSi2.inp - OK ( 0.07 sec) c_27_Sb2O3.inp - OK ( 0.08 sec) c_27_Sb2S3.inp - OK ( 0.13 sec) c_27_sGa.inp - OK ( 0.06 sec) c_27_SnS.inp - OK ( 0.08 sec) c_27_SSi2.inp - OK ( 0.07 sec) c_27_TiO2.inp - OK ( 0.12 sec) c_27_TiS2.inp - OK ( 0.10 sec) c_27_TlF.inp - OK ( 0.07 sec) c_28_aHg.inp - OK ( 0.04 sec) c_28_arsenic.inp - OK ( 0.04 sec) c_28_bPo.inp - OK ( 0.06 sec) c_28_CO.inp - OK ( 0.04 sec) c_28_corundum.inp - OK ( 0.07 sec) c_28_CoU.inp - OK ( 0.07 sec) c_28_CuPt.inp - OK ( 0.06 sec) c_28_Ga4Ni.inp - OK ( 0.07 sec) c_28_NH3.inp - OK ( 0.06 sec) c_28_NiSSb.inp - OK ( 0.09 sec) c_29_Al12W.inp - OK ( 0.08 sec) c_29_aN2.inp - OK ( 0.06 sec) c_29_BC8.inp - OK ( 0.07 sec) c_29_bixbyite.inp - OK ( 0.20 sec) c_29_SC16.inp - OK ( 0.12 sec) c_29_skutterudite.inp - OK ( 0.10 sec) c_2_aPu.inp - OK ( 0.07 sec) c_2_Cf.inp - OK ( 0.04 sec) c_2_P2I4.inp - OK ( 0.04 sec) c_31_aMn.inp - OK ( 0.15 sec) c_31_AsCu3S4.inp - OK ( 0.09 sec) c_31_C3Pu2.inp - OK ( 0.09 sec) c_31_cl16.inp - OK ( 0.06 sec) c_31_Cu5Zn8.inp - OK ( 0.11 sec) c_31_Fe4C.inp - OK ( 0.05 sec) c_31_MgAgAs.inp - OK ( 0.14 sec) c_31_MgSnCu4.inp - OK ( 0.13 sec) c_31_SiF4.inp - OK ( 0.08 sec) c_31_sulvanite.inp - OK ( 0.10 sec) c_31_zincblende.inp - OK ( 0.10 sec) c_32_Ag2O.inp - OK ( 0.07 sec) c_32_aPo.inp - OK ( 0.04 sec) c_32_aReO3.inp - OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-sym-3 (134 of 240) done in 34.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.15 sec) wat_freq_norot.inp 1736.710173 OK ( 0.14 sec) wat_freq_freeze.inp -37.593284 OK ( 0.12 sec) wat_mode_sel.inp 3370.329819 OK ( 0.14 sec) wat_mode_sel_range.inp 7.162315 OK ( 0.13 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.49 sec) N3dye_geoopt.inp 0.5616272352 OK ( 14.25 sec) N3dye_vib_bfgs.inp 1503.831355 OK ( 3.08 sec) N3dye_vib_bfgs2.inp 1721.151822 OK ( 1.14 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.23 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.11 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.35 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 1.13 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-5-vib (137 of 240) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-sym-1 (146 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731286189 OK ( 9.44 sec) H2_tz2p_lri_diag.inp -1.05776908392739 OK ( 2.70 sec) H2_tz2p_lri_ot.inp -1.10263848158613 OK ( 2.66 sec) O2_opt_lribas.inp 0.0001055025 OK ( 3.80 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 3.77 sec) O2_debug_ints.inp - OK ( 4.77 sec) H2O_lri_stress.inp -17.14960221353786 OK ( 2.56 sec) H2O_lri_inv_autoselect.inp -17.14529622380435 OK ( 1.30 sec) H2O_lri_shg.inp -10.25090613732856 OK ( 2.08 sec) H2O_lri_molopt.inp -17.16068958227364 OK ( 10.47 sec) H2O_lri_ppl.inp 0.00096169 OK ( 10.41 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-lrigpw (127 of 240) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-rpa-cubic-scaling (147 of 240) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-cdft-4-3 (148 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155208838086715 OK ( 13.08 sec) H2O_B2PLYP.inp -76.418606876210688 OK ( 29.61 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-double-hybrid-1 (132 of 240) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-1-2 (149 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-gw-cubic G0W0_H2O_PBE0.inp 16.66 OK ( 6.07 sec) G0W0_H2O_PBE_periodic.inp 15.50 OK ( 24.52 sec) G0W0_OH_PBE.inp 11.65 OK ( 9.98 sec) G0W0_kpoints_H2O.inp 15.20 OK ( 7.97 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 2.77 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-gw-cubic (131 of 240) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-1-3 (150 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664192 OK ( 2.30 sec) c8_broy.inp -43.77621008751568 OK ( 2.47 sec) c8_broy_gop.inp -44.22132785405584 OK ( 4.59 sec) c8_broy_gapw.inp -41.31719460954842 OK ( 4.71 sec) c8_broy_gapw_gop.inp -41.82739236902538 OK ( 8.31 sec) Ne_nlcc_md.inp -70.15254024270206 OK ( 6.50 sec) c8_broy_elpa.inp -43.77621008751696 OK ( 2.40 sec) Ne_GAPW_nlcc_md.inp -70.17028025545554 OK ( 6.06 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-gpw-6-4 (135 of 240) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-cdft-diag (151 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/LIBTEST test_01.inp - OK ( 8.60 sec) test_02.inp - OK ( 1.31 sec) test_pw.inp - OK ( 0.22 sec) test_pw_02.inp - OK ( 0.06 sec) test_pw_03.inp - OK ( 0.01 sec) test_pw_04.inp - OK ( 1.23 sec) test_pw_05.inp - OK ( 0.02 sec) test_cp_fm_gemm_01.inp - OK ( 0.15 sec) test_cp_fm_gemm_02.inp - OK ( 0.15 sec) eig.inp - OK ( 0.02 sec) dbcsr_mm_blas.inp - OK ( 0.06 sec) dbcsr_multistack.inp - OK ( 0.14 sec) dbcsr_types.inp - OK ( 0.15 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.30 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.29 sec) dbcsr_blocks_03.inp 21561533688.640671 OK ( 0.25 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.28 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.26 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.15 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.17 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.17 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.15 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 ( 3.08 sec) test_eri_mme_accuracy.inp - OK ( 2.00 sec) test_eri_mme_performance.inp - OK ( 3.44 sec) test_minimax.inp - OK ( 0.94 sec) test_shg_integrals_01.inp - OK ( 2.68 sec) test_shg_integrals_02.inp - OK ( 1.15 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/LIBTEST (136 of 240) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-rtp-2 (152 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679E+00 OK ( 13.90 sec) ch3.inp 2.83902801E+01 OK ( 7.42 sec) ch4-admm.inp -7.10694725E+00 OK ( 11.82 sec) h2o.inp 1.26297506E+01 OK ( 4.71 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-hfx-stress (138 of 240) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-gpw-6-3 (153 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.06 sec) c_17_rutile.inp - OK ( 0.07 sec) c_17_sCrFe.inp - OK ( 0.22 sec) c_17_SeTl.inp - OK ( 0.06 sec) c_17_Si2U3.inp - OK ( 0.07 sec) c_17_SiU3.inp - OK ( 0.06 sec) c_17_TCC.inp - OK ( 0.05 sec) c_17_ThH2.inp - OK ( 0.06 sec) c_17_V4Zn5.inp - OK ( 0.10 sec) c_17_zircon.inp - OK ( 0.09 sec) c_1_AsKSe2.inp - OK ( 0.12 sec) c_1_FeS2.inp - OK ( 0.10 sec) c_21_bainite.inp - OK ( 0.06 sec) c_21_bquartz.inp - OK ( 0.06 sec) c_21_CrSi2.inp - OK ( 0.04 sec) c_21_Mg2Ni.inp - OK ( 0.07 sec) c_22_Al5C3N.inp - OK ( 0.09 sec) c_22_bgraphite.inp - OK ( 0.04 sec) c_22_BN.inp - OK ( 0.04 sec) c_22_moissanite4.inp - OK ( 0.07 sec) c_22_moissanite6.inp - OK ( 0.09 sec) c_22_wurzite.inp - OK ( 0.04 sec) c_23_calcite.inp - OK ( 0.07 sec) c_23_Fe2P.inp - OK ( 0.10 sec) c_23_KAgCN2.inp - OK ( 0.14 sec) c_24_aLa.inp - OK ( 0.04 sec) c_24_AlB4Mg.inp - OK ( 0.09 sec) c_24_AlCCr2.inp - OK ( 0.09 sec) c_24_AlN3Ti4.inp - OK ( 0.16 sec) c_24_AsTi.inp - OK ( 0.10 sec) c_24_BNk.inp - OK ( 0.05 sec) c_24_CaCu5.inp - OK ( 0.06 sec) c_24_CaIn2.inp - OK ( 0.06 sec) c_24_CMo.inp - OK ( 0.10 sec) c_24_CoSn.inp - OK ( 0.09 sec) c_24_Ctb.inp - OK ( 0.05 sec) c_24_Cu2Te.inp - OK ( 0.07 sec) c_24_CuS.inp - OK ( 0.07 sec) c_24_graphite.inp - OK ( 0.06 sec) c_24_hcpA3.inp - OK ( 0.03 sec) c_24_idealo.inp - OK ( 0.05 sec) c_24_InNi2.inp - OK ( 0.07 sec) c_24_lavesC14.inp - OK ( 0.08 sec) c_24_lavesC36.inp - OK ( 0.12 sec) c_24_Li3N.inp - OK ( 0.05 sec) c_24_LiBC.inp - OK ( 0.08 sec) c_24_londsalite.inp - OK ( 0.05 sec) c_24_MoS2.inp - OK ( 0.08 sec) c_24_Na3As.inp - OK ( 0.05 sec) c_24_Ni3Sn.inp - OK ( 0.05 sec) c_24_NiAs.inp - OK ( 0.05 sec) c_24_sHex.inp - OK ( 0.04 sec) c_24_tridymite.inp - OK ( 0.06 sec) c_24_W2B5.inp - OK ( 0.09 sec) c_25_AgAuSe.inp - OK ( 0.07 sec) c_25_AlPS4.inp - OK ( 0.09 sec) c_25_BaS3.inp - OK ( 0.07 sec) c_27_aIrV.inp - OK ( 0.08 sec) c_27_aNp.inp - OK ( 0.07 sec) c_27_aS.inp - OK ( 0.10 sec) c_27_aU.inp - OK ( 0.04 sec) c_27_bP.inp - OK ( 0.04 sec) c_27_C3Cr7.inp - OK ( 0.18 sec) c_27_CaCl2.inp - OK ( 0.05 sec) c_27_CaTiO3.inp - OK ( 0.13 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-sym-2 (141 of 240) done in 34.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.06 sec) c_8_Fe2P.inp - OK ( 0.07 sec) c_8_gSe.inp - OK ( 0.03 sec) c_8_Ni3S2.inp - OK ( 0.06 sec) c_9_LiNbO3.inp - OK ( 0.10 sec) c_9_moissanite.inp - OK ( 0.09 sec) c_9_NiS.inp - OK ( 0.07 sec) c_s24_CrCl3.inp - OK ( 0.12 sec) G_C1.inp - OK ( 0.06 sec) G_C2h.inp - OK ( 0.03 sec) G_C2.inp - OK ( 0.03 sec) G_C2v.inp - OK ( 0.02 sec) G_C3h.inp - OK ( 0.05 sec) G_C3.inp - OK ( 0.03 sec) G_C3v.inp - OK ( 0.03 sec) G_C4h.inp - OK ( 0.04 sec) G_C4.inp - OK ( 0.04 sec) G_C4v.inp - OK ( 0.03 sec) G_C5h.inp - OK ( 0.04 sec) G_C5.inp - OK ( 0.03 sec) G_C5v.inp - OK ( 0.03 sec) G_C6h.inp - OK ( 0.05 sec) G_C6.inp - OK ( 0.05 sec) G_C6v.inp - OK ( 0.03 sec) G_C7h.inp - OK ( 0.06 sec) G_C7.inp - OK ( 0.04 sec) G_C7v.inp - OK ( 0.04 sec) G_C8h.inp - OK ( 0.06 sec) G_C8.inp - OK ( 0.03 sec) G_C8v.inp - OK ( 0.03 sec) G_Ci.inp - OK ( 0.05 sec) G_Cinfv.inp - OK ( 0.06 sec) G_Cs.inp - OK ( 0.03 sec) G_D2d.inp - OK ( 0.02 sec) G_D2h.inp - OK ( 0.03 sec) G_D2.inp - OK ( 0.03 sec) G_D3d.inp - OK ( 0.03 sec) G_D3h.inp - OK ( 0.05 sec) G_D3.inp - OK ( 0.02 sec) G_D4d.inp - OK ( 0.04 sec) G_D4h.inp - OK ( 0.05 sec) G_D4.inp - OK ( 0.05 sec) G_D5d.inp - OK ( 0.05 sec) G_D5h.inp - OK ( 0.03 sec) G_D5.inp - OK ( 0.03 sec) G_D6d.inp - OK ( 0.02 sec) G_D6h.inp - OK ( 0.02 sec) G_D6.inp - OK ( 0.02 sec) G_D7d.inp - OK ( 0.02 sec) G_D7h.inp - OK ( 0.02 sec) G_D7.inp - OK ( 0.04 sec) G_D8d.inp - OK ( 0.03 sec) G_D8h.inp - OK ( 0.03 sec) G_D8.inp - OK ( 0.02 sec) G_Dinfh.inp - OK ( 0.04 sec) G_Ih.inp - OK ( 0.03 sec) G_I.inp - OK ( 0.12 sec) G_Kh.inp - OK ( 0.02 sec) G_Oh.inp - OK ( 0.05 sec) G_O.inp - OK ( 0.03 sec) G_S4.inp - OK ( 0.03 sec) G_S6.inp - OK ( 0.04 sec) G_S8.inp - OK ( 0.03 sec) G_Td.inp - OK ( 0.02 sec) G_Th.inp - OK ( 0.03 sec) G_T.inp - OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-sym-5 (143 of 240) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-hybrid-2 (155 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246289275 OK ( 8.21 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246289276 OK ( 8.61 sec) CH3-BP-NONE.inp -7.36784986949236 OK ( 8.06 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794174099 OK ( 9.61 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 6.14 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-admm-1 (139 of 240) done in 44.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.27 sec) c_32_B6Cu.inp - OK ( 0.07 sec) c_32_BaHg11.inp - OK ( 0.13 sec) c_32_bcc.inp - OK ( 0.09 sec) c_32_bcristobalite.inp - OK ( 0.16 sec) c_32_Ca33Ge.inp - OK ( 0.15 sec) c_32_Ca7Ge.inp - OK ( 0.29 sec) c_32_causterite.inp - OK ( 0.15 sec) c_32_cferrite.inp - OK ( 0.59 sec) c_32_Cr23C6.inp - OK ( 0.52 sec) c_32_Cr3Si.inp - OK ( 0.07 sec) c_32_CsCl.inp - OK ( 0.06 sec) c_32_Cu2Mg.inp - OK ( 0.17 sec) c_32_Cu3Au.inp - OK ( 0.10 sec) c_32_diamond.inp - OK ( 0.13 sec) c_32_F3W3C.inp - OK ( 0.34 sec) c_32_fcc.inp - OK ( 0.15 sec) c_32_ferrite.inp - OK ( 0.18 sec) c_32_fluorite.inp - OK ( 0.21 sec) c_32_Ga4Ni3.inp - OK ( 0.24 sec) c_32_hausterite.inp - OK ( 0.18 sec) c_32_Heusler.inp - OK ( 0.34 sec) c_32_hferrite16.inp - OK ( 0.14 sec) c_32_hferrite54.inp - OK ( 0.23 sec) c_32_La2O3.inp - OK ( 0.10 sec) c_32_NaCl.inp - OK ( 0.22 sec) c_32_NbO.inp - OK ( 0.11 sec) c_32_NiTi2.inp - OK ( 0.21 sec) c_32_Pt3O4.inp - OK ( 0.10 sec) c_32_Sb2Tl7.inp - OK ( 0.12 sec) c_32_Si34.inp - OK ( 0.24 sec) c_32_Si46.inp - OK ( 0.16 sec) c_32_spinel.inp - OK ( 0.24 sec) c_32_UB12.inp - OK ( 0.26 sec) c_3_Te.inp - OK ( 0.04 sec) c_4_PbZrO3.inp - OK ( 0.10 sec) c_5_AgAuTe4.inp - OK ( 0.08 sec) c_5_AlCl3.inp - OK ( 0.07 sec) c_5_AsCu3S4.inp - OK ( 0.11 sec) c_5_aSe.inp - OK ( 0.13 sec) c_5_AsGa.inp - OK ( 0.06 sec) c_5_AsK3S4.inp - OK ( 0.14 sec) c_5_Au5Mn2.inp - OK ( 0.07 sec) c_5_AuTe2.inp - OK ( 0.09 sec) c_5_B2Pd5.inp - OK ( 0.08 sec) c_5_bSe.inp - OK ( 0.07 sec) c_5_CdTe.inp - OK ( 0.04 sec) c_5_CeNiC2.inp - OK ( 0.08 sec) c_5_CuO.inp - OK ( 0.04 sec) c_5_FeCaSi2O6.inp - OK ( 0.12 sec) c_5_GeS2.inp - OK ( 0.07 sec) c_5_HgBr2.inp - OK ( 0.05 sec) c_5_KClO3.inp - OK ( 0.06 sec) c_5_NiTi.inp - OK ( 0.05 sec) c_5_O2.inp - OK ( 0.04 sec) c_5_P84.inp - OK ( 0.34 sec) c_5_PdSn2.inp - OK ( 0.06 sec) c_5_Pu.inp - OK ( 0.05 sec) c_5_ZrO2.inp - OK ( 0.07 sec) c_7_AgZn.inp - OK ( 0.07 sec) c_7_BiI3.inp - OK ( 0.06 sec) c_7_cubane.inp - OK ( 0.07 sec) c_7_FeTiO3.inp - OK ( 0.08 sec) c_7_PdAl.inp - OK ( 0.15 sec) c_8_AlF3.inp - OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-sym-4 (140 of 240) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-15 (154 of 240) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-dm-ls-scf-2 (156 of 240) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-cdft-4-2 (157 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38599541979956 OK ( 9.81 sec) 2H2O_dpa_2.inp -34.38594679505905 OK ( 9.67 sec) 2H2O_dpa_3.inp -34.38555840592900 OK ( 10.89 sec) 2H2O_dpa_4.inp -34.32111676586361 OK ( 9.05 sec) 2H2O_dpa_5.inp -34.38555840367948 OK ( 15.59 sec) 2H2O_dpa_6.inp -34.32111662917346 OK ( 14.25 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-lrigpw-2 (128 of 240) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/DFTB/regtest-nonscc (158 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.006619055781805 OK ( 13.93 sec) RI_laplace_MP2_CH3.inp -7.261684323126702 OK ( 16.38 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-ri-laplace-mp2 (144 of 240) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-2 (159 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.06 sec) c_10_Al3Ni2.inp - OK ( 0.06 sec) c_10_aSm.inp - OK ( 0.04 sec) c_10_BaPtSb.inp - OK ( 0.07 sec) c_10_bB.inp - OK ( 0.47 sec) c_10_Bi2Te3.inp - OK ( 0.06 sec) c_10_bO2.inp - OK ( 0.04 sec) c_10_CaC6.inp - OK ( 0.07 sec) c_10_caswellsiverite.inp - OK ( 0.07 sec) c_10_Fe7W6.inp - OK ( 0.09 sec) c_10_H3Ho.inp - OK ( 0.11 sec) c_10_hgraphite.inp - OK ( 0.06 sec) c_10_LiNbO3.inp - OK ( 0.11 sec) c_10_Mo2B5.inp - OK ( 0.09 sec) c_10_omega.inp - OK ( 0.08 sec) c_10_WC.inp - OK ( 0.06 sec) c_12_Al2CdS4.inp - OK ( 0.07 sec) c_12_BPO4.inp - OK ( 0.07 sec) c_13_MoNi4.inp - OK ( 0.06 sec) c_13_PdS.inp - OK ( 0.07 sec) c_13_Te4Ti5.inp - OK ( 0.05 sec) c_14_cristaobalite.inp - OK ( 0.05 sec) c_14_keatite.inp - OK ( 0.11 sec) c_14_ST12.inp - OK ( 0.06 sec) c_15_BaS3.inp - OK ( 0.06 sec) c_15_chalcopyrite.inp - OK ( 0.08 sec) c_15_PZT.inp - OK ( 0.08 sec) c_15_stannite.inp - OK ( 0.10 sec) c_17_Al2Cu.inp - OK ( 0.06 sec) c_17_Al3Ti.inp - OK ( 0.06 sec) c_17_Al3Zr.inp - OK ( 0.07 sec) c_17_Al4Ba.inp - OK ( 0.05 sec) c_17_anatase.inp - OK ( 0.05 sec) c_17_aPa.inp - OK ( 0.04 sec) c_17_AsCuSiZr.inp - OK ( 0.09 sec) c_17_AuCu.inp - OK ( 0.07 sec) c_17_B50.inp - OK ( 0.19 sec) c_17_bBeO.inp - OK ( 0.06 sec) c_17_BCT5Si.inp - OK ( 0.05 sec) c_17_bNp.inp - OK ( 0.04 sec) c_17_bSn.inp - OK ( 0.03 sec) c_17_bU.inp - OK ( 0.06 sec) c_17_Cu2Sb.inp - OK ( 0.08 sec) c_17_CuTi3.inp - OK ( 0.06 sec) c_17_Ga2Hf.inp - OK ( 0.06 sec) c_17_gCuTi.inp - OK ( 0.05 sec) c_17_HoCoGa5.inp - OK ( 0.07 sec) c_17_In2S3.inp - OK ( 0.11 sec) c_17_In.inp - OK ( 0.03 sec) c_17_Ir3Si.inp - OK ( 0.08 sec) c_17_Mn12Th.inp - OK ( 0.09 sec) c_17_Mn3O4.inp - OK ( 0.07 sec) c_17_MoB.inp - OK ( 0.08 sec) c_17_MoSi2.inp - OK ( 0.06 sec) c_17_N2.inp - OK ( 0.05 sec) c_17_NbNi8.inp - OK ( 0.10 sec) c_17_NbP.inp - OK ( 0.07 sec) c_17_PbO.inp - OK ( 0.07 sec) c_17_PPr4.inp - OK ( 0.24 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-sym-1 (146 of 240) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/SE/regtest-4 (160 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615057 OK ( 2.16 sec) HeH-cdft-newton-fd1.inp -2.432124886575221 OK ( 7.68 sec) HeH-cdft-md-newton-1-1.inp -2.438122049522525 OK ( 4.26 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661477857 OK ( 5.70 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661477857 OK ( 5.59 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966301745 OK ( 5.63 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-cdft-4-3 (148 of 240) done in 35.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.160043265155572 OK ( 4.56 sec) Cubic_RPA_H2O_check_filtering.inp -17.160043265154542 OK ( 4.81 sec) Cubic_RPA_H2O_check_group_sizes.inp -17.157441957458573 OK ( 4.55 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159935990798 OK ( 3.71 sec) Cubic_RPA_CH3.inp -7.415768771743367 OK ( 9.22 sec) Cubic_RPA_check_PAOs.inp -17.145312515046282 OK ( 4.82 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-rpa-cubic-scaling (147 of 240) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QMMM/QS/regtest-shell-pol (162 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 1.18 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 1.32 sec) water_3_dist.inp -0.146090953012E-03 OK ( 1.24 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.23 sec) water_hbonds_dist.inp 0.757996144597E-04 OK ( 1.16 sec) ethene.inp 0.300193181240E-02 OK ( 0.35 sec) butane.inp 0.465913117368E-01 OK ( 1.14 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.30 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.41 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.58 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.42 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.29 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.29 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.28 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.29 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.14 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.32 sec) h2po4.inp -0.793833783008E+01 OK ( 0.54 sec) multi_psf.inp -0.379512460146E+01 OK ( 1.59 sec) multi_frag.inp -0.417322869047E+01 OK ( 3.51 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 2.35 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.22 sec) water_intern.inp 0.326709021725E-02 OK ( 0.11 sec) argon_msst.inp 0.400621469680E+03 OK ( 0.19 sec) argon_msst_damped.inp 0.393987889378E+03 OK ( 0.14 sec) h2.inp 0.0031286159 OK ( 0.02 sec) h2_parse.inp 0.0031286159 OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-1-2 (149 of 240) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-stress (163 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-gapw-3 CO.inp -113.27555193628869 OK ( 5.54 sec) CO_xastpxhh.inp -103.60211898341147 OK ( 14.93 sec) CO_xastpval.inp -113.27555193676113 OK ( 0.96 sec) CO_xastpxhh_loclist.inp -89.94440214382334 OK ( 2.91 sec) CO_xes_core1homo0.inp -112.77416154443721 OK ( 7.34 sec) CO_xes_core0.5.inp -103.51266887220288 OK ( 14.14 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-gapw-3 (142 of 240) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-hirshfeld (164 of 240) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-nmr-5 (161 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.37 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.52 sec) H+.inp 0.016349647995117 OK ( 0.51 sec) ef.inp 0.000237442973528 OK ( 0.02 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.24 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.10 sec) multipole_charge.inp -15.287642442896628 OK ( 0.05 sec) multipole_charge_check.inp -15.287641646632403 OK ( 0.05 sec) multipole_charge2.inp 6.596674009793626 OK ( 0.01 sec) multipole_charge3.inp 2.733060249900690 OK ( 0.02 sec) multipole_charge_dipole.inp -0.075070707584016 OK ( 0.03 sec) multipole_charge_quadrupole.inp -0.075069611498002 OK ( 0.04 sec) multipole_dipole.inp -0.010818588952921 OK ( 0.01 sec) multipole_dipole_quadrupole.inp -0.002019442612467 OK ( 0.02 sec) multipole_quadrupole.inp -0.001005395772078 OK ( 0.04 sec) multipole_zero.inp 0.113890035603410 OK ( 0.02 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 2.30 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 1.66 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855519 OK ( 0.96 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717433 OK ( 3.33 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400947 OK ( 1.05 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 0.92 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783028 OK ( 3.71 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514104731 OK ( 3.69 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.29 sec) multipole_charge.dbg_f_real.inp -0.445548301020569 OK ( 0.52 sec) multipole_charge.dbg_f_rec.inp -0.448621623307337 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-1-3 (150 of 240) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QMMM/QS/regtest-image (165 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 1.20 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 1.89 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 1.32 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 1.19 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 1.15 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 1.32 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 0.67 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 1.13 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 0.52 sec) H2-rtp-efield.inp -0.82968796540245 OK ( 1.86 sec) H2-emd-efield.inp -0.894866854822E+00 OK ( 2.43 sec) H2-emd-efield-ramp.inp -0.886674608725E+00 OK ( 2.44 sec) H2-emd-efield-custom.inp -0.902238072010E+00 OK ( 2.30 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349549 OK ( 1.07 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701467233 OK ( 3.87 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-rtp-2 (152 of 240) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/NEB/regtest-4 (166 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2148550182 OK ( 5.92 sec) si8_lsd_broy_wc_list.inp 992.1692767605 OK ( 5.88 sec) si8_lsd_broy_wc_list_rst.inp 991.9475504066 OK ( 6.02 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 5.97 sec) c8_kerker.inp -44.11857062837854 OK ( 1.31 sec) c8_pmix.inp -43.56688833744323 OK ( 1.34 sec) c8_pmix_gapw.inp -41.11266625407769 OK ( 2.19 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-gpw-6-3 (153 of 240) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-meta (167 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977748 OK ( 0.48 sec) ace_ala_nme_pm6_01.inp -67.527159993652958 OK ( 1.66 sec) ace_ala_nme_pm6_02.inp -67.527159993652958 OK ( 1.71 sec) ace_ala_nme_pm6_03.inp -67.527159993652958 OK ( 1.77 sec) ace_ala_nme_pm6_04.inp -67.527160019357098 OK ( 1.05 sec) ace_ala_nme_pm6_05.inp -67.527160019357098 OK ( 1.15 sec) ace_ala_nme_pm6_06.inp -67.527160019357098 OK ( 1.14 sec) ace_ala_nme_pm6_07.inp -67.527159822622934 OK ( 1.63 sec) ace_ala_nme_pm6_08.inp -67.527159402693314 OK ( 1.79 sec) ace_ala_nme_pm6_09.inp -67.527159402693314 OK ( 1.69 sec) ace_ala_nme_pm6_10.inp -67.527164714465016 OK ( 1.03 sec) ace_ala_nme_pm6_11.inp -67.527159837484305 OK ( 1.09 sec) ace_ala_nme_pm6_12.inp -67.527159837484305 OK ( 1.17 sec) H2O-32-dftb-trs4.inp -32.574186126112366 OK ( 0.27 sec) H2O-32-dftb-ls-5.inp -65.156508922081997 OK ( 0.45 sec) H2O-32-dftb-ls-6.inp -65.156509160977748 OK ( 0.45 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-dm-ls-scf-2 (156 of 240) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-mp2-2 (168 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.12 sec) ch2o-2.inp -5.82159061359820 OK ( 0.18 sec) ch2o-3.inp -5.81373413468792 OK ( 0.15 sec) ch2o-r.inp -5.81373413468792 OK ( 0.16 sec) h2-1.inp -0.70875565358819 OK ( 0.04 sec) h2-2.inp -0.70875565358819 OK ( 0.04 sec) h2-3.inp -0.70875565358819 OK ( 0.04 sec) h2-4.inp -0.71042952969309 OK ( 0.12 sec) h2o-32_1.inp -131.08636939008778 OK ( 0.56 sec) h2o-32_2.inp -131.07999691054354 OK ( 0.55 sec) h2o-32_3.inp -131.07520911566399 OK ( 0.40 sec) h2o-32_4.inp -131.07520911521175 OK ( 2.24 sec) MoS.inp -2.99616182900092 OK ( 0.32 sec) n2.inp -4.86560729572790 OK ( 0.67 sec) s2.inp -4.83731808711857 OK ( 0.18 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.13 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.31 sec) h2o-32_atprop.inp -131.08636939008778 OK ( 0.59 sec) co2_1.inp -8.55586246566686 OK ( 0.06 sec) co2_2.inp -8.55586246566685 OK ( 0.08 sec) co2_3.inp -8.55586246566685 OK ( 0.07 sec) si_kp1.inp -10.06358203475392 OK ( 0.88 sec) si_kp2.inp - OK ( 5.49 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/DFTB/regtest-nonscc (158 of 240) done in 25.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615057 OK ( 2.17 sec) HeH-cdft-newton-fd1backward.inp -2.80098785435715 OK ( 1.92 sec) HeH-cdft-newton-fd2.inp -2.71319563244110 OK ( 2.42 sec) HeH-cdft-newton-fd1central.inp -2.76357251834540 OK ( 2.43 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852282810152 OK ( 6.72 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516496 OK ( 1.38 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211811933961 OK ( 8.63 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-cdft-4-2 (157 of 240) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-gpw-2-1 (170 of 240) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-ot-refine-2 (169 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581151 OK ( 3.34 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728237 OK ( 5.11 sec) CH3-hybrid-handh-lsd.inp -39.50416074421310 OK ( 4.48 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535501 OK ( 4.58 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303150 OK ( 4.55 sec) NE-hybrid-HSE03-lda.inp -128.91384797313998 OK ( 4.29 sec) NE-hybrid-HSE06-lda.inp -128.80112152310463 OK ( 4.11 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-hybrid-2 (155 of 240) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-dft-vdw-corr-1 (171 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/SE/regtest-4 4ring1.inp -596.99320494098777 OK ( 2.07 sec) 4ring2.inp -596.99253730181533 OK ( 2.09 sec) 5ring1.inp -747.21035426294600 OK ( 1.93 sec) 5ring2.inp -747.21035426294623 OK ( 2.00 sec) 5ring3.inp -747.20965558443845 OK ( 1.97 sec) 6ring1.inp -896.90110401255629 OK ( 2.00 sec) 6ring2.inp -896.90118006227090 OK ( 2.00 sec) 6ring3.inp -896.90058084917530 OK ( 2.33 sec) 6ring4.inp -896.90057395770611 OK ( 2.10 sec) 6ring5.inp -896.90289382793344 OK ( 2.06 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/SE/regtest-4 (160 of 240) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QMMM/DFTB/regtest (172 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-pexsi test_pexsi_md.inp -17.161733576721318 OK ( 10.57 sec) test_pexsi.inp -103.006481136707265 OK ( 6.07 sec) test_entropic_pexsi.inp -31.161826984935026 OK ( 16.75 sec) rho_mixing_pexsi.inp -43.839713739195361 OK ( 28.50 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-pexsi (145 of 240) done in 65.00 sec Missing file TEST_FILES_RESET in QMMM/xTB/regtest ? Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QMMM/xTB/regtest (173 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.26 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.31 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.36 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.10 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.13 sec) H2O-32_SPME_res_2.inp -0.589934803323E+00 OK ( 0.12 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.09 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.10 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.34 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.13 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.39 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.13 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.15 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.27 sec) water_IPBV.inp -0.774426618559E+01 OK ( 0.59 sec) water_IPBV_flex.inp -0.642809999235E+01 OK ( 0.50 sec) sod.inp 0.119421504330E+02 OK ( 0.36 sec) sod2.inp 0.119421504330E+02 OK ( 0.26 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 0.88 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 0.91 sec) nacl_wat.inp -0.911029622425E+01 OK ( 1.91 sec) H2O-ST_debug.inp 0.0000019781 OK ( 4.04 sec) H2O-32_SPME_fixed_clv.inp -0.802202744327E-04 OK ( 0.34 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.36 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 4.40 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 4.41 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.79 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-2 (159 of 240) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-gpw-9 (174 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429788990 OK ( 12.39 sec) input_shell.inp -178.836492433372655 OK ( 12.72 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QMMM/QS/regtest-shell-pol (162 of 240) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QMMM/QS/regtest-gapw (175 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641576940 OK ( 0.47 sec) htest_2.inp -17.14603641576940 OK ( 0.46 sec) htest_3.inp -17.14603641576940 OK ( 0.55 sec) htest_4.inp -17.14603641576940 OK ( 0.47 sec) htest_5.inp -17.14603641576940 OK ( 0.47 sec) htest_6.inp -17.14603641576940 OK ( 0.68 sec) htest_7.inp -17.13771713040774 OK ( 0.68 sec) htest_8.inp -17.13771713040774 OK ( 0.68 sec) htest_9.inp -17.13771713040774 OK ( 0.89 sec) hlsd_1.inp -16.81101156919300 OK ( 0.93 sec) hlsd_2.inp -16.81101156919300 OK ( 1.26 sec) hlsd_3.inp -16.81101156919300 OK ( 0.97 sec) hlsd_4.inp -16.81101156919300 OK ( 0.96 sec) hlsd_5.inp -16.81101156919300 OK ( 1.18 sec) hlsd_6.inp -16.80070757657565 OK ( 1.34 sec) hlsd_7.inp -16.80070757657565 OK ( 1.41 sec) hlsd_8.inp -16.80070757657565 OK ( 1.72 sec) hlsd_9.inp -16.80070757657565 OK ( 1.58 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-hirshfeld (164 of 240) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-cdft-4-1 (176 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.432173E-02 OK ( 2.71 sec) LiH-stress-lda-uks.inp -5.413E-02 OK ( 4.71 sec) LiH-stress-pbe-rks.inp 3.105924E-01 OK ( 4.24 sec) LiH-stress-pbe-uks.inp 1.151E-01 OK ( 9.41 sec) SiC-stress-pbe-nlcc.inp -1.846324E+01 OK ( 3.40 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-stress (163 of 240) done in 28.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 2.70 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 2.65 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 1.68 sec) o2-gapw-uks-1.inp 0.754508E+03 OK ( 6.15 sec) o2-gapw-uks-3.inp 0.106841E+04 OK ( 6.37 sec) o2-gapw-uks-4.inp 0.766188E+03 OK ( 3.51 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-nmr-5 (161 of 240) done in 27.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260922 OK ( 2.27 sec) 2gly_IT-NEB-CV.inp -1.78745287551074 OK ( 3.66 sec) 2gly_IT-NEB-CV-res.inp -1.79824935549250 OK ( 1.54 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379294768206 OK ( 6.37 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84420358861041 OK ( 5.70 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/NEB/regtest-4 (166 of 240) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/TMC/regtest (178 of 240) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-1-1 (179 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117666934 OK ( 0.38 sec) h2o_ot_chol_diis_1.inp -17.13847256793131 OK ( 0.39 sec) h2o_ot_lwdn_1.inp -17.09607220195587 OK ( 0.36 sec) h2o_ot_lwdn_diis_1.inp -17.13832134599279 OK ( 0.38 sec) o2_ot_chol_1.inp -31.70785812512160 OK ( 0.55 sec) o2_ot_chol_diis_1.inp -31.82229826057908 OK ( 0.64 sec) o2_ot_lwdn_1.inp -31.70373819277020 OK ( 0.54 sec) o2_ot_lwdn_diis_1.inp -31.81621403028392 OK ( 0.62 sec) h2o_ot_precond_2.inp -15.99989407894976 OK ( 0.20 sec) h2o_ot_precond_3.inp -15.99989407894976 OK ( 0.18 sec) h2o_ot_precond_5.inp -15.99918948158303 OK ( 0.18 sec) h2o_ot_precond_6.inp -15.99918948158303 OK ( 0.18 sec) h2o_ot_precond_7.inp -15.97103079410608 OK ( 0.18 sec) h2o_ot_precond_8.inp -15.97103079410608 OK ( 0.20 sec) h2o_ot_precond_10.inp -16.03148125381919 OK ( 0.20 sec) h2o_ot_precond_11.inp -16.03148125381919 OK ( 0.20 sec) no_ot_precond_2.inp -24.42342773825242 OK ( 0.26 sec) no_ot_precond_3.inp -24.42342773825242 OK ( 0.24 sec) no_ot_precond_5.inp -24.52785846603323 OK ( 0.26 sec) no_ot_precond_6.inp -24.52785846603323 OK ( 0.29 sec) no_ot_precond_7.inp -24.50843741738435 OK ( 0.29 sec) no_ot_precond_8.inp -24.50843741738435 OK ( 0.27 sec) no_ot_precond_10.inp -24.51330398784121 OK ( 0.26 sec) no_ot_precond_11.inp -24.51330398784121 OK ( 0.25 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-ot-refine-2 (169 of 240) done in 20.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.541352 OK ( 4.64 sec) H2-vib_tc.inp -5.75138548 OK ( 4.82 sec) H2O-2.inp -17.14619644954590 OK ( 1.05 sec) H2O-3.inp -17.14553123459408 OK ( 1.16 sec) H2O-4.inp -17.14677584574921 OK ( 1.10 sec) ZrO.inp -62.20520122489679 OK ( 0.72 sec) Ar-12.inp -21.04251999575908 OK ( 1.04 sec) Ar-13.inp -21.12624107439709 OK ( 0.94 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-gpw-2-1 (170 of 240) done in 20.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.45 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.42 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.35 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.43 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.42 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.42 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.40 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.37 sec) fixed_points.inp 17.200199874623529 OK ( 0.02 sec) mtd_test0.inp -0.752844452880E-02 OK ( 7.58 sec) mtd_test0_hill.inp -0.827793953456E-02 OK ( 7.22 sec) mtd_test0_cuthill.inp -0.876148634899E-02 OK ( 7.70 sec) mtd_test0_hillslow.inp -0.975271933341E-02 OK ( 8.20 sec) mtd_test0_cuthillslow.inp -0.980794744892E-02 OK ( 8.07 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-15 (154 of 240) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QMMM/QS/regtest-4 (177 of 240) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-14 (181 of 240) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-10 (182 of 240) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-chi-1 (180 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612482603 OK ( 13.51 sec) H2O-02.inp -17.157097357547695 OK ( 12.59 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-mp2-2 (168 of 240) done in 28.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390000E+02 OK ( 22.23 sec) acid_water_meta.inp -79.84585655592817 OK ( 4.51 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-meta (167 of 240) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-cdft-1 (184 of 240) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-ot-refine (183 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976103 OK ( 5.98 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976103 OK ( 5.96 sec) Cu-H2-qmmm-image-2.inp -1.15440438006408 OK ( 5.52 sec) Cu-H2-qmmm-image-3.inp -1.11673069976121 OK ( 8.76 sec) Cu-H2-qmmm-image-4.inp -1.11520145054302 OK ( 2.22 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QMMM/QS/regtest-image (165 of 240) done in 31.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.14 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.14 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.14 sec) wdimmc_nonscc.inp -4.10169797261567 OK ( 0.14 sec) epc_1.inp -4.07357205844602 OK ( 0.20 sec) epc_2.inp -4.07355023693330 OK ( 0.17 sec) epc_3.inp -4.10500910796087 OK ( 0.20 sec) epc_4.inp -4.07358020377115 OK ( 0.22 sec) fdeb_1.inp - OK ( 1.00 sec) fdeb_2.inp - OK ( 1.09 sec) fdeb_3.inp - OK ( 0.90 sec) fdeb_4.inp - OK ( 1.53 sec) fdeb_5.inp - OK ( 1.02 sec) fdeb_6.inp - OK ( 1.45 sec) fdeb_7.inp - OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QMMM/DFTB/regtest (172 of 240) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-mp2-1 (186 of 240) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QMMM/SE/regtest_2 (185 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/TMC/regtest TMC_walltime.inp 0.71136711932820296 OK ( 2.02 sec) TMC_1pot_H2ONH4.inp 0.20328768924022117 OK ( 0.11 sec) TMC_prot_reorder.inp 4.7761910846989535 OK ( 0.71 sec) TMC_atom_swap_test.inp 0.84895905876093902 OK ( 0.25 sec) TMC_PT.inp 0.55029051152245489 OK ( 0.11 sec) TMC_NPT.inp 4.4183527090890706 OK ( 0.28 sec) TMC_NPT_2pot.inp 4.7682876287348019 OK ( 0.79 sec) TMC_NPT_2pot_2.inp 4.7658426157334564 OK ( 0.73 sec) TMC_NPT_2pot_PT.inp 4.7855708318741730 OK ( 0.37 sec) TMC_sub_box.inp - OK ( 0.62 sec) TMC_test_restart_0.inp 0.56475525941138938 OK ( 0.09 sec) TMC_test_restart_1.inp 0.55218050338752289 OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/TMC/regtest (178 of 240) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-gapw-2 (187 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237045416 OK ( 0.26 sec) wdim_nonscc.inp -5.77017237045416 OK ( 0.24 sec) wdimmc_scc.inp -5.76659939304633 OK ( 0.25 sec) wdimmc_nonscc.inp -5.76659939304633 OK ( 0.27 sec) epc_1.inp -5.77019903371505 OK ( 0.29 sec) epc_2.inp -5.77017237045416 OK ( 0.24 sec) epc_3.inp -5.77019903371505 OK ( 0.25 sec) epc_4.inp -5.77021119364703 OK ( 0.30 sec) fdeb_1.inp - OK ( 1.25 sec) fdeb_2.inp - OK ( 1.30 sec) fdeb_3.inp - OK ( 1.12 sec) fdeb_4.inp - OK ( 1.55 sec) fdeb_5.inp - OK ( 1.16 sec) fdeb_6.inp - OK ( 1.55 sec) fdeb_7.inp - OK ( 2.12 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QMMM/xTB/regtest (173 of 240) done in 20.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052093571 OK ( 3.54 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.31 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.13 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.13 sec) dftd2_t4.inp -0.02785607360072 OK ( 2.20 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.44 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.20 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.47 sec) dftd3src1.inp -0.02610167828267 OK ( 4.48 sec) dftd3src2.inp -0.01190472609911 OK ( 12.59 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-dft-vdw-corr-1 (171 of 240) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-md-lgvregion (189 of 240) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QMMM/QS/regtest-2-erf (188 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.28 sec) pot_input.inp 0.427871243040E-01 OK ( 0.06 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.10 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.07 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.09 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.09 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.11 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.12 sec) gmax.inp -0.108299222629E+01 OK ( 0.12 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.12 sec) argon_muc.inp -0.417066334171E+00 OK ( 1.17 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 1.19 sec) argon.inp -0.211229963864E+00 OK ( 0.90 sec) argon_npt.inp -0.205974024480E+00 OK ( 0.94 sec) water_1.inp 0.374760458659E-02 OK ( 1.24 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.16 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.17 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.13 sec) water_2.inp 0.268336530288E-02 OK ( 1.10 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 1.17 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-1-1 (179 of 240) done in 20.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615057 OK ( 2.05 sec) HeH-cdft-secant.inp -2.43380161366958 OK ( 3.17 sec) HeH-cdft-broyden-bt1.inp -2.43247404298142 OK ( 5.13 sec) HeH-cdft-broyden-bt2.inp -2.43226496743085 OK ( 5.16 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270791733310 OK ( 3.53 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-cdft-4-1 (176 of 240) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QMMM/QS/regtest-2-swave (190 of 240) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-8 (191 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10962552566521 OK ( 23.12 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-gpw-9 (174 of 240) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-cdft-2 (192 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 2.64 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 2.57 sec) O2-uks-chi-gpw-1.inp 0.102373E+03 OK ( 5.31 sec) O2-uks-chi-gpw-2.inp 0.102373E+03 OK ( 5.21 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-chi-1 (180 of 240) done in 19.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 0.92 sec) argon-nose.inp -0.169562375558E+00 OK ( 1.09 sec) argon-csvr.inp -0.170032262039E+00 OK ( 1.02 sec) argon-gle.inp -0.178882251343E+00 OK ( 1.17 sec) argon-gle_r.inp -0.170320310331E+00 OK ( 1.04 sec) water_mm3.inp 0.003534941656640 OK ( 0.01 sec) lamol.inp 0.734695738723E+00 OK ( 2.07 sec) imp_test_11.inp 0.804574647188983 OK ( 0.05 sec) imp_test_12.inp 0.804574647188983 OK ( 0.14 sec) imp_test_21.inp 0.804574647188983 OK ( 0.03 sec) imp_test_22.inp 0.804574647188983 OK ( 0.02 sec) opbend_test.inp 3.691532536434223 OK ( 0.06 sec) 11_exvdw_12_exei.inp 1.750198649929873 OK ( 0.04 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.03 sec) 12_exvdw_12_exei.inp 1.313453412771051 OK ( 0.04 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 ( 0.04 sec) 12_exvdw_12_exei_list_2.inp 1.750198649929873 OK ( 0.05 sec) 12_exvdw_12_exei_list_2_c.inp 1.750198649929873 OK ( 0.05 sec) 12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.04 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.02 sec) ignore.inp -0.911636536623E-06 OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-14 (181 of 240) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-almo-eda (193 of 240) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-gauss (194 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440731388 OK ( 2.92 sec) crys_per_qmmm_anal.inp -0.03306937241443 OK ( 3.02 sec) crys_per_qmmm_spln.inp -0.03306936676773 OK ( 3.06 sec) crys_per_qmmm_none.inp -0.08375440731412 OK ( 1.79 sec) acn-qmmm-re.inp -14.78512402427884 OK ( 0.99 sec) acn-conn-1.inp -291.98859621182032 OK ( 2.73 sec) wat_nacl.inp -16.691503876219244 OK ( 3.19 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QMMM/QS/regtest-4 (177 of 240) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/SE/regtest-3-3 (195 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/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 ( 0.23 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.18 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.26 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.26 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.18 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 0.84 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 0.79 sec) nh3-meta-2.inp 0.646119453308E-02 OK ( 0.78 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 0.86 sec) nh3-meta-4.inp 0.152944525815E-01 OK ( 1.47 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 1.65 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 1.62 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.22 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 0.99 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 1.02 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 1.04 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-10 (182 of 240) done in 22.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046728119 OK ( 3.46 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973526 OK ( 3.08 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475010 OK ( 11.61 sec) H2O-qmmm-hfx.inp -0.176043379385E+02 OK ( 6.01 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QMMM/QS/regtest-gapw (175 of 240) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-ot-1-vib (197 of 240) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-epr-2 (196 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 0.80 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 0.81 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 0.94 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 0.79 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.58 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 0.90 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 0.63 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 0.78 sec) Si_tersoff_qmmm.inp -3418.06809308964330 OK ( 4.80 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QMMM/SE/regtest_2 (185 of 240) done in 16.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668712 OK ( 2.35 sec) water-cdft-1.inp 7.980507208154 OK ( 0.48 sec) water-cdft-2.inp 7.980507208154 OK ( 0.53 sec) water-cdft-3.inp 7.980507208154 OK ( 0.55 sec) water-cdft-4.inp 7.980507208154 OK ( 0.56 sec) water-cdft-5.inp 7.980507208154 OK ( 0.48 sec) water-cdft-6.inp 7.980507208154 OK ( 0.50 sec) water-cdft-9.inp 9.993315307080 OK ( 7.37 sec) water-cdft-7.inp 7.895327942825 OK ( 0.46 sec) water-cdft-8.inp 7.980463707323 OK ( 0.46 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-cdft-1 (184 of 240) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-elpa-qr (198 of 240) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-all-electron (199 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830622524 OK ( 0.97 sec) h2o_ot_refine_2.inp -17.09533893326597 OK ( 0.94 sec) h2o_ot_refine_diis_1.inp -17.16034285285233 OK ( 1.08 sec) h2o_ot_refine_diis_2.inp -17.13286784413786 OK ( 1.05 sec) o2_ot_refine_1.inp -31.50322326962442 OK ( 2.02 sec) o2_ot_refine_2.inp -31.29867256671146 OK ( 1.68 sec) o2_ot_refine_diis_1.inp -31.68975974949591 OK ( 1.94 sec) o2_ot_refine_diis_2.inp -31.26277230138734 OK ( 1.97 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 1.64 sec) o2_ot_refine_roks.inp -31.23722653728600 OK ( 1.70 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-ot-refine (183 of 240) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-hybrid-1 (200 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235012453 OK ( 8.30 sec) Li.inp -7.442887463667669 OK ( 12.05 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-mp2-1 (186 of 240) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/FARMING/regtest-1 (201 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796692 OK ( 0.35 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061196071 OK ( 0.36 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560862246 OK ( 0.35 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633923 OK ( 0.37 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602230405 OK ( 0.35 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653664 OK ( 0.36 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584685 OK ( 0.42 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178599 OK ( 0.35 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069126080 OK ( 0.37 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474165067 OK ( 0.38 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340555361 OK ( 0.37 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093563 OK ( 0.43 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456139047 OK ( 0.38 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773841 OK ( 0.40 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146546 OK ( 0.39 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718382166 OK ( 0.40 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753631510 OK ( 0.39 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QMMM/QS/regtest-2-erf (188 of 240) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/TMC/regtest_ana_post_proc (202 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994163 OK ( 1.94 sec) NO2-ROKS.inp -203.77833570926924 OK ( 4.87 sec) C-levelshift.inp -37.44694658478291 OK ( 2.29 sec) H2-pbe-restart-run.inp -0.60698327541571 OK ( 6.46 sec) H2-pbe-restart-rerun.inp -0.60698327541577 OK ( 1.48 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-gapw-2 (187 of 240) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/FE/regtest-1 (203 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-gauss gsscs-gsscs.inp -0.157193249321371 OK ( 0.01 sec) gss-gsscs.inp -0.178953914220066 OK ( 0.03 sec) gss-gss.inp -0.141427140569007 OK ( 0.03 sec) gss-pntcs.inp -0.166636417376163 OK ( 0.04 sec) pntcs-gsscs.inp -0.206348926910702 OK ( 0.01 sec) pntcs-pntcs.inp -0.202570939121215 OK ( 0.01 sec) pnt-gsscs.inp -0.213789292944910 OK ( 0.01 sec) pnt-gss.inp -0.191065289715061 OK ( 0.01 sec) pnt-pntcs.inp -0.206857725628395 OK ( 0.01 sec) pnt-pnt.inp -0.205901899421172 OK ( 0.01 sec) gcd.gcd.inp -0.237489897094127 OK ( 0.01 sec) gcd.pcd.inp -0.210803365501400 OK ( 0.02 sec) gc_.gcd.inp -0.195304427242750 OK ( 0.01 sec) gc_.gq_.inp -0.240496263356152 OK ( 0.03 sec) gc_.pcd.inp -0.186788602367862 OK ( 0.01 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 ( 0.02 sec) pcd.pcd.inp -0.247802765044786 OK ( 0.01 sec) pc_.gcd.inp -0.186788602367862 OK ( 0.04 sec) pc_.gq_.inp -0.212546527552354 OK ( 0.01 sec) pc_.pcd.inp -0.190337985083343 OK ( 0.04 sec) pc_.pq_.inp -0.251871329336476 OK ( 0.01 sec) p_d.g_d.inp 0.001676117356686 OK ( 0.01 sec) p_d.p_d.inp 0.003912081049702 OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-gauss (194 of 240) done in 13.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350376127467 OK ( 1.67 sec) langevin_regions-2.inp -34.29677997265436 OK ( 1.66 sec) langevin_regions-3.inp -34.28350376127467 OK ( 1.79 sec) langevin_regions-4.inp -34.28727275621165 OK ( 1.77 sec) langevin_regions-5.inp -34.36743837328398 OK ( 2.35 sec) langevin_regions-6.inp -34.36335765695711 OK ( 2.33 sec) langevin_regions-7.inp -34.37404052082775 OK ( 2.19 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-md-lgvregion (189 of 240) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-9 (204 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130708 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329912 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208430419 OK ( 0.39 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743680 OK ( 0.36 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733718 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918724425 OK ( 0.39 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301941 OK ( 0.37 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786991167 OK ( 0.36 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974590 OK ( 0.38 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888606 OK ( 0.38 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760650 OK ( 0.47 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635717048 OK ( 0.40 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153532482 OK ( 0.39 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491836 OK ( 0.42 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954617379 OK ( 0.41 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259602525 OK ( 0.36 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799581 OK ( 0.41 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QMMM/QS/regtest-2-swave (190 of 240) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-ot-refine-3 (205 of 240) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-11 (206 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615058 OK ( 2.10 sec) He+-noconstraint.inp -2.05007934458371 OK ( 0.51 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.55 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.40 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.47 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.43 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.51 sec) HeH-cdft-9.inp 0.000000000000 OK ( 0.56 sec) HeH-cdft-5.inp 0.1451730892953 OK ( 1.06 sec) HeH-cdft-6.inp 0.1451730892953 OK ( 1.10 sec) HeH-cdft-7.inp 0.1451730892953 OK ( 1.02 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.38 sec) HeH-cdft-10.inp -0.000000000000 OK ( 0.57 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-cdft-2 (192 of 240) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-as (207 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/TMC/regtest_ana_post_proc TMC_ana_create_traj_without_ana.inp - OK ( 0.35 sec) TMC_ana_density.inp 0.13965929400215982 OK ( 0.08 sec) TMC_ana_G_R.inp 5.1211942058198472E-003 OK ( 0.08 sec) TMC_ana_dip_cl.inp 0.24431502075681544 OK ( 0.07 sec) TMC_ana_deviation.inp 0.76812571375286065 OK ( 0.06 sec) TMC_ana_all.inp 0.76812571375286065 OK ( 0.12 sec) TMC_ana_extend_trajectory.inp - OK ( 0.34 sec) TMC_ana_restart.inp 0.75766069922260437 OK ( 0.13 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/TMC/regtest_ana_post_proc (202 of 240) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-rtp-1 (208 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 2.52 sec) G87_2.inp -0.145433971013E+01 OK ( 2.37 sec) G96.inp -0.136974966200E+01 OK ( 2.40 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 2.34 sec) water.inp -0.217671791224E-04 OK ( 1.20 sec) water_vel.inp 0.326955141886E-03 OK ( 1.25 sec) water_2.inp 0.210987116850E-02 OK ( 1.24 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-8 (191 of 240) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-13 (209 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073641169 OK ( 16.11 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-almo-eda (193 of 240) done in 18.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377881020 OK ( 1.80 sec) wfn_ex2.inp -636.12635360967386 OK ( 1.88 sec) wfn_ex3.inp -636.12635356503017 OK ( 2.10 sec) wfn_ex4.inp -636.12635359100227 OK ( 2.17 sec) H2O-4.inp -636.04298707892292 OK ( 3.14 sec) LiH.inp 1.045281E+01 OK ( 0.83 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/SE/regtest-3-3 (195 of 240) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-nmr-3 (210 of 240) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/NEB/regtest-2 (211 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/FARMING/regtest-1 farming-1.inp - OK ( 0.79 sec) farming-2.inp - OK ( 0.80 sec) farming-3.inp - OK ( 0.49 sec) farming-4.inp - OK ( 0.79 sec) farming-5.inp - OK ( 0.99 sec) farming-6.inp - OK ( 0.38 sec) farming-7.inp - OK ( 0.86 sec) farming-8.inp - OK ( 0.83 sec) farming-9.inp - OK ( 0.11 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/FARMING/regtest-1 (201 of 240) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-cdft-3-1 (212 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 2.54 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 3.24 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 7.82 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-all-electron (199 of 240) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-mom-1 (213 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 7.46 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 3.19 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 4.26 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-epr-2 (196 of 240) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/NEB/regtest-1 (214 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-elpa-qr si128-elpa.inp 0.24150048520094 OK ( 5.24 sec) si128-elpa-qr.inp 0.24150048520094 OK ( 4.82 sec) si128-elpa-qr-unsafe.inp 0.24150048520094 OK ( 5.11 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-elpa-qr (198 of 240) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-kind (215 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088576 OK ( 3.24 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104159 OK ( 3.53 sec) H2O-hybrid-pbe0.inp -76.31995335312666 OK ( 3.30 sec) H2O-hybrid-b3lyp.inp -76.37338940401855 OK ( 3.22 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-hybrid-1 (200 of 240) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-pao-3 (216 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.41 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.24 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.26 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.43 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.37 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.25 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.42 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.27 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.24 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.31 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.30 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.29 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-2019-06-07_11-14-15/tests/Fist/regtest-9 (204 of 240) done in 11.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 3.38 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 3.50 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 3.52 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/FE/regtest-1 (203 of 240) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/optimize_input/regtest-1 (217 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.25 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.22 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.23 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.24 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.27 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.22 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.26 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.26 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.24 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 ( 0.23 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.26 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.22 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-11 (206 of 240) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-properties/resp (219 of 240) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-spin-spin-1 (218 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715681653 OK ( 0.52 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715681653 OK ( 0.56 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200231912 OK ( 0.89 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200231912 OK ( 0.89 sec) h2o_ot_refine_3.inp -17.08884672062653 OK ( 0.36 sec) h2o_ot_refine_4.inp -17.11857283462034 OK ( 0.36 sec) o2_ot_refine_3.inp -31.60858514412410 OK ( 0.54 sec) o2_ot_refine_4.inp -31.58768162894826 OK ( 0.50 sec) h2o_ot_precond_1.inp -16.05766867320427 OK ( 0.18 sec) h2o_ot_precond_2.inp -16.06790080245653 OK ( 0.19 sec) h2o_ot_precond_3.inp -16.02559849773784 OK ( 0.19 sec) h2o_ot_precond_4.inp -15.85782186381701 OK ( 0.19 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-ot-refine-3 (205 of 240) done in 12.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-13 pc-222.inp -0.105177118522E+02 OK ( 5.09 sec) check_ex_14.inp 0.005020140884419 OK ( 0.09 sec) test_ex_14.inp 0.005020140884419 OK ( 0.10 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.05 sec) H2O2_auto_excl.inp 1.344430914415782 OK ( 0.01 sec) H2O2_topo_excl.inp 1.351188670996930 OK ( 0.01 sec) SF6_auto_excl.inp 0.036554090374405 OK ( 0.01 sec) SF6_topo_excl.inp 0.050504879801888 OK ( 0.03 sec) Pt_1H2O_eam_tersoff.inp -0.323317211983553 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-13 (209 of 240) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-nmr-2 (220 of 240) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/SE/regtest-3-1 (221 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.10 sec) driver.inp 0.1072347063760515E+03 OK ( 0.36 sec) driver-restart.inp 0.1076965059321589E+03 OK ( 0.61 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.25 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/optimize_input/regtest-1 (217 of 240) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-field (222 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564988 OK ( 1.86 sec) H2plus-rtp-1.inp -0.52809706564988 OK ( 0.88 sec) H2-rtp.inp -0.90223968349591 OK ( 1.14 sec) H2-emd.inp -0.902240019418E+00 OK ( 1.41 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 1.14 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 1.96 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-rtp-1 (208 of 240) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/FE/regtest-3 (223 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-as h2o.inp -17.12434837099558 OK ( 2.38 sec) be.inp -14.49107600944465 OK ( 8.85 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-as (207 of 240) done in 13.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153457 OK ( 1.02 sec) He_pao_initguess_exp.inp -2.888972913350901 OK ( 0.62 sec) He_pao_initguess_fock.inp -2.888972913350901 OK ( 0.65 sec) He_pao_initguess_rotinv.inp -2.888972913350901 OK ( 0.60 sec) He_pao_initguess_gth.inp -2.888972913350901 OK ( 0.60 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-pao-3 (216 of 240) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-optbas (224 of 240) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-elpa (225 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604388 OK ( 1.40 sec) 2gly_DIIS-NEB.inp -2.62726002521110 OK ( 1.18 sec) 2gly_DIIS-SD-NEB.inp -0.92697352460279 OK ( 0.85 sec) 2gly_DIIS-SD-2.inp -1.06490775790877 OK ( 1.07 sec) 2gly_DIIS-DNEB.inp -1.91989337360661 OK ( 1.21 sec) 2gly_DIIS-SM.inp 1.75820641299357 OK ( 1.19 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/NEB/regtest-2 (211 of 240) done in 10.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775319 OK ( 1.47 sec) 2gly_CI-NEB.inp -0.18925537289847 OK ( 1.33 sec) 2gly_EB-NEB.inp 49.27319370383144 OK ( 1.30 sec) 2gly_IT-NEB.inp 0.38518828458659 OK ( 1.17 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/NEB/regtest-1 (214 of 240) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-linearscaling (226 of 240) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/SWARM/regtest-glbopt-1 (227 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 4.92 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 2.70 sec) no-gapw-nics.inp 0.165144E+05 OK ( 1.72 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-nmr-3 (210 of 240) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/TAMC/regtest (228 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-elpa H2O-6.inp -17.14603641576939 OK ( 0.48 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-elpa (225 of 240) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS (229 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-field efield.inp - OK ( 0.19 sec) dfield.inp - OK ( 0.15 sec) efield_md.inp 0.374760458659E-02 OK ( 1.07 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-field (222 of 240) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/NEB/regtest-3 (230 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555827 OK ( 0.28 sec) H-0.inp -0.319258384771667 OK ( 0.12 sec) H2-0.inp -0.993280881213762 OK ( 0.23 sec) H2.inp -0.037305167769230 OK ( 0.12 sec) H2O-MNDO.inp -12.913048351744974 OK ( 0.68 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/SE/regtest-3-1 (221 of 240) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-polar (231 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615057 OK ( 2.08 sec) HeH-cdft-state-1.inp 0.048406444539 OK ( 2.78 sec) HeH-cdft-state-2-reversed.inp -1.819391902441 OK ( 3.02 sec) HeH-mixed-cdft-reversed-1.inp 616.641603573404 OK ( 0.73 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-cdft-3-1 (212 of 240) done in 11.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524416964 OK ( 1.03 sec) h2o_pbe_mom_s1.inp -16.95846444424902 OK ( 0.95 sec) h2o_pbe_mom_s2.inp -16.85959056542187 OK ( 1.12 sec) h2o_pbe_mom_s3.inp -16.81975343064440 OK ( 0.97 sec) h2o_pbe_t1.inp -16.96729857609426 OK ( 1.27 sec) h2o_pbe_mom_t2.inp -16.87080862223539 OK ( 0.95 sec) h2o_pbe_mom_t3.inp -16.82720533369757 OK ( 0.98 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-mom-1 (213 of 240) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QMMM/QS/regtest-lrigpw (233 of 240) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-lsroks (232 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.59 sec) CH3OH_periodic.inp 2.456029 OK ( 0.57 sec) graphite.inp -1.073313 OK ( 1.86 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.57 sec) graphite_REPEAT.inp 0.006058 OK ( 1.87 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-properties/resp (219 of 240) done in 8.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 0.68 sec) w3-filter.inp -51.14051793380910 OK ( 1.08 sec) w3-filter-2.inp -78.30555080270770 OK ( 0.38 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-linearscaling (226 of 240) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/FE/regtest-2 (234 of 240) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-fftw (235 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.32 sec) LJ10_minhop_2.inp -0.28422123E-01 OK ( 0.23 sec) LJ10_mincrawl_1.inp -0.28422052E-01 OK ( 1.68 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/SWARM/regtest-glbopt-1 (227 of 240) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-quip (236 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 2.42 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 1.62 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/FE/regtest-3 (223 of 240) done in 6.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 0.92 sec) ch4-gapw-issc-2.inp 0.1124131341939781E+01 OK ( 0.99 sec) no-gapw-issc-1.inp 0.2411285287561154E+03 OK ( 1.39 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 0.61 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 0.93 sec) he-polar-1.inp 0.136258E+02 OK ( 0.35 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-spin-spin-1 (218 of 240) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/ATOM/regtest-libxc (237 of 240) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-sto (238 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-quip Quip_Cu_LJ.inp 1232949.871903293998912 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/Fist/regtest-quip (236 of 240) done in 1.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 1.07 sec) 2gly_IT-NEB-res.inp 0.38518828458659 OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/NEB/regtest-3 (230 of 240) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-ri-laplace-mp2-cubic (239 of 240) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-dm-ls-scf-4 (240 of 240) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/ATOM/regtest-libxc C_tpss_libxc.inp -37.642908568791 OK ( 0.42 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/ATOM/regtest-libxc (237 of 240) done in 2.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026096108 OK ( 1.98 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QMMM/QS/regtest-lrigpw (233 of 240) done in 3.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 5.46 sec) he2_bug_disp.inp 0.144732E+03 OK ( 1.25 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-nmr-2 (220 of 240) done in 8.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-fftw H2-big-1.inp -28.149134409271159 OK ( 1.37 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-fftw (235 of 240) done in 3.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845330 OK ( 1.53 sec) opt-1.inp -.46916008E+03 OK ( 3.72 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-optbas (224 of 240) done in 7.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-lsroks O2.inp -31.43642997434283 OK ( 2.85 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-lsroks (232 of 240) done in 4.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/TAMC/regtest dimer.inp -31.336010778083793 OK ( 5.08 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/TAMC/regtest (228 of 240) done in 6.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.009948 OK ( 1.38 sec) H2O-VIB-MS-INT-2.inp 0.009948 OK ( 1.40 sec) vib-mixed.inp 2160.694012 OK ( 4.85 sec) dip-mixed.inp -17.248506334900533 OK ( 1.09 sec) vib-int-mixed.inp 2284.491113 OK ( 20.12 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-ot-1-vib (197 of 240) done in 32.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 2.33 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/FE/regtest-2 (234 of 240) done in 3.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS C.inp -5.33863059845551 OK ( 6.26 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS (229 of 240) done in 8.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-sto H2O_t1.inp -75.65968909943260 OK ( 4.23 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-sto (238 of 240) done in 6.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846815 OK ( 2.57 sec) He2-cdft-diag-1.inp -4.526329437291809 OK ( 2.93 sec) He2-cdft-diag-2.inp -4.526329530761156 OK ( 3.31 sec) He2-mixed-cdft-diag-1.inp 444.493157682008 OK ( 1.80 sec) He2-mixed-cdft-diag-2.inp 0.120864933677 OK ( 1.78 sec) He2-mixed-cdft-diag-3.inp 444.493471275984 OK ( 1.90 sec) He2-mixed-cdft-diag-5.inp 444.493471275984 OK ( 1.83 sec) He2-mixed-cdft-diag-6.inp 34.273313989932 OK ( 1.87 sec) He2-mixed-cdft-diag-7.inp 535.869873289154 OK ( 1.91 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112576966 OK ( 2.50 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417727225 OK ( 2.60 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790103904 OK ( 1.90 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520080 OK ( 16.87 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492474 OK ( 15.86 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075419131 OK ( 20.87 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550177714 OK ( 18.60 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401395 OK ( 7.95 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-cdft-diag (151 of 240) done in 116.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705902110 OK ( 0.89 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705902110 OK ( 0.70 sec) H2O-dft-ls-PROOT3.inp -17.031737715849737 OK ( 0.69 sec) H2O-dft-ls-PROOT4.inp -17.031737702667684 OK ( 0.71 sec) H2O-dft-ls-PROOT5.inp -17.031737600341973 OK ( 0.70 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706145982 OK ( 0.69 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706145982 OK ( 0.70 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706145982 OK ( 0.70 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706145911 OK ( 0.70 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706152427 OK ( 0.69 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-dm-ls-scf-4 (240 of 240) done in 11.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp -17.006591086720054 OK ( 6.32 sec) RI_laplace_cubic_MP2_CH3.inp -7.262098964944652 OK ( 7.35 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-ri-laplace-mp2-cubic (239 of 240) done in 15.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-polar h2o_LRraman.inp 0.00613 OK ( 0.58 sec) h2o_LRraman_noort.inp 0.02330 OK ( 3.92 sec) H2O_md_polar.inp 0.63555 OK ( 20.18 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-polar (231 of 240) done in 26.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-kind ch2o_1.inp -22.56644338703064 OK ( 0.87 sec) ch2o_2.inp -22.56644338703064 OK ( 0.84 sec) ch2o_3.inp -59.93603129436736 OK ( 0.81 sec) ch2o_4.inp -59.93603129436736 OK ( 0.80 sec) ch2o_5.inp -22.56644338703064 OK ( 0.81 sec) ch2o_6.inp -59.93603129436736 OK ( 0.87 sec) ch2o_7.inp -22.56644338703064 OK ( 0.84 sec) ch2o_8.inp -22.56644338703064 OK ( 0.82 sec) ch2o_9.inp -22.56644338703064 OK ( 0.76 sec) H2_upf.inp -1.13501863314972 OK ( 7.50 sec) H2O_upf.inp -17.11483987758208 OK ( 12.57 sec) CH2O_upf.inp -22.74205700502873 OK ( 17.09 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/tests/QS/regtest-kind (215 of 240) done in 50.00 sec -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-06-07_11-14-15 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=104.5, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=33.88, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=28.7756, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=17.16, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=10.454, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=4.98, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3209 Number of NEW tests 0 Total number of tests 3209 GREPME 0 0 3209 0 3209 X Summary: correct: 3209 / 3209; 15min Status: OK -------------------------------------------------------------------------- Regtest took 908.00 seconds. -------------------------------------------------------------------------- Fri Jun 7 11:29:22 UTC 2019 *************************** testing ended ******************************** Skipping /workspace/cp2k/obj/local_coverage/pdbg/almo_scf_types.gcda because gcov took longer than 10s. Skipping /workspace/cp2k/obj/local_coverage/pdbg/mp2_gpw.gcda because gcov took longer than 10s. Skipping /workspace/cp2k/obj/local_coverage/pdbg/mp2_ri_gpw.gcda because gcov took longer than 10s. Skipping /workspace/cp2k/obj/local_coverage/pdbg/mp2_types.gcda because gcov took longer than 10s. Skipping /workspace/cp2k/obj/local_coverage/pdbg/rpa_im_time.gcda because gcov took longer than 10s. Skipping /workspace/cp2k/obj/local_coverage/pdbg/rpa_ri_gpw.gcda because gcov took longer than 10s. Reading tracefile coverage.info Summary coverage rate: lines......: 83.5% (343385 of 411007 lines) functions..: 73.4% (7650 of 10427 functions) branches...: no data found Plot: name="cov", title="Test Coverage", ylabel="Coverage %" PlotPoint: name='lines', plot='cov', label='Lines', y=83.5, yerr=0 PlotPoint: name='funcs', plot='cov', label='Functions', y=73.4, yerr=0 Uploading artifacts... done EndDate: 2019-06-07 11:32:20+00:00