StartDate: 2019-02-13 11:29:55+00:00 ========== Fetching Git Commit ========== From https://github.com/cp2k/cp2k * branch master -> FETCH_HEAD 89c748b..1de1580 master -> origin/master HEAD is now at 1de1580 INSTALL: clarify docs for __INTEL_COMPILER flag CommitSHA: 1de15804af95f39fbe30c4d0cd87f262ed8248dc CommitTime: 2019-02-13 11:23:21 +0100 CommitAuthor: Tiziano Müller CommitSubject: INSTALL: clarify docs for __INTEL_COMPILER flag ========== Updating Toolchain ========== sending incremental file list .gitignore Dockerfile README_FOR_DEVELOPERS.md README_FOR_USERS.md sent 12,194 bytes received 94 bytes 24,576.00 bytes/sec total size is 240,624 speedup is 19.58 MPI is detected and it appears to be MPICH nvcc not found, disabling CUDA by default You have chosen to install GCC, therefore MPI libraries will have to be installed too Compiling with 32 processes. ==================== Installing binutils ==================== binutils-2.31.1 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing Lcov ==================== lcov-94eac0ee870e58630d8052dca1181b0cf802525f is already installed, skipping it. Step took 0.00 seconds. ==================== Installing Valgrind ==================== valgrind-3.14.0 is already installed, skipping it. Step took 0.00 seconds. Step took 0.00 seconds. ==================== Installing CMake ==================== cmake-3.13.3 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing GCC ==================== gcc-8.2.0 is already installed, skipping it. Step took 0.00 seconds. ==================== Getting proc arch info using OpenBLAS tools ==================== OpenBLAS-0.3.5.tar.gz: OK Checksum of OpenBLAS-0.3.5.tar.gz Ok OpenBLAS detected LIBCORE = haswell OpenBLAS detected ARCH = x86_64 ==================== Installing MPICH ==================== mpich-3.2.1 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing LAPACK ==================== lapack-3.8.0 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing OpenBLAS ==================== openblas-0.3.5 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing FFTW ==================== fftw-3.3.8 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing LIBINT ==================== libint-1.1.6 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing LIBXC ==================== libxc-4.3.0 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing libsmm ==================== libsmm is already installed, skipping it. Step took 0.00 seconds. ==================== Installing Libxsmm ==================== libxsmm-1.10.0 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing ScaLAPACK ==================== scalapack-2.0.2 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing ELPA ==================== elpa-2017.05.003 is already installed, skipping it. Step took 1.00 seconds. ==================== Installing PT-Scotch ==================== scotch-6.0.0 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing ParMETIS ==================== parmetis-4.0.3 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing METIS ==================== METIS is installed together with ParMETIS Step took 0.00 seconds. ==================== Installing SuperLU_DIST ==================== superlu_dist-5.1.2 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing PEXSI ==================== pexsi_dist-0.10.2 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing QUIP ==================== quip_dist-cc83ceea5776c40fcb5ab224a25ab04d62175449 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing gsl ==================== gsl-2.5 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing spglib ==================== spglib-1.12.1 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing hdf5 ==================== hdf5-1.10.4 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing SIRIUS ==================== sirius_dist-6.0.0 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing json_fortran ==================== json-fortran-7.0.0 is already installed, skipping it. Step took 0.00 seconds. ==================== generating arch files ==================== arch files can be found in the /opt/cp2k-toolchain/install/arch subdirectory Wrote /opt/cp2k-toolchain/install/arch/local.sopt Wrote /opt/cp2k-toolchain/install/arch/local.sdbg Wrote /opt/cp2k-toolchain/install/arch/local.ssmp Wrote /opt/cp2k-toolchain/install/arch/local.popt Wrote /opt/cp2k-toolchain/install/arch/local.pdbg Wrote /opt/cp2k-toolchain/install/arch/local.psmp Wrote /opt/cp2k-toolchain/install/arch/local_warn.psmp Wrote /opt/cp2k-toolchain/install/arch/local_valgrind.sopt Wrote /opt/cp2k-toolchain/install/arch/local_valgrind.popt Wrote /opt/cp2k-toolchain/install/arch/local_coverage.sdbg Wrote /opt/cp2k-toolchain/install/arch/local_coverage.pdbg ========================== usage ========================= Done! Now copy: cp /opt/cp2k-toolchain/install/arch/* to the cp2k/arch/ directory To use the installed tools and libraries and cp2k version compiled with it you will first need to execute at the prompt: source /opt/cp2k-toolchain/install/setup To build CP2K you should change directory: cd cp2k/ make -j 32 ARCH=local VERSION="sopt sdbg ssmp popt pdbg psmp" arch files for GPU enabled CUDA versions are named "local_cuda.*" arch files for valgrind versions are named "local_valgrind.*" arch files for coverage versions are named "local_coverage.*" ========== Running Test ========== ========== Running Regtests ========== Discovering programs ... cd /workspace/cp2k/regtesting/local_coverage/pdbg; /workspace/cp2k/tools/regtesting/do_regtest -quick -arch local_coverage -version pdbg -cp2kdir ../../../ *************************** testing started ****************************** started on Wed Feb 13 11:30:03 UTC 2019 configuration: local_coverage-pdbg regtesting location summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03 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: 1de15804af95f39fbe30c4d0cd87f262ed8248dc Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 873cd0af44a5884ee204ef886b2aac2359be87f4 Commmit SHA of submodule in exts/dbcsr/modules/tools/fprettify: 54befa129b6eec52225aab2c258de635e57d2aed Commmit SHA of submodule in exts/dbcsr: d90c0ec5bc04bab0baaddd10e7d675e901163471 CommitTime: 2019-02-13 11:23:21 +0100 CommitAuthor: Tiziano Müller CommitAuthorEmail: tiziano.mueller@chem.uzh.ch CommitSubject: INSTALL: clarify docs for __INTEL_COMPILER flag --------------------------- Resource limits ------------------------------ RESOURCE DESCRIPTION SOFT HARD UNITS AS address space limit unlimited unlimited bytes CORE max core file size unlimited unlimited 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 --------------------------- Preparations --------------------------------- Quick testing, no realclean --------------------------- ARCH-file ------------------------------------ CC = /opt/cp2k-toolchain/install/gcc-8.2.0/bin/gcc CXX = /opt/cp2k-toolchain/install/gcc-8.2.0/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-3.2.1/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-4.3.0/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-1.12.1/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-3.2.1/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-4.3.0/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-1.12.1/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-3.2.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/mpich-3.2.1/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-4.3.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxc-4.3.0/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-1.12.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.12.1/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 -lmpi -lmpicxx -lopenblas -lstdc++ # FYPPFLAGS = -n --line-marker-format=gfortran5 -------------------------- Build-Tools ----------------------------------- =========== FC (pdbg) =========== mpif90 --version GNU Fortran (GCC) 8.2.0 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-8.2.0/bin/gcc --version gcc (GCC) 8.2.0 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) 2.31.1 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 --------------------------------- DCBSR Version: 1.0.0 (2019-01-03) ---------------------------- 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-2019-02-13_11-30-03/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 (0x00007ffde0560000) libjsonfortran.so.7.0 => /opt/cp2k-toolchain/install/json_fortran-7.0.0/lib/libjsonfortran.so.7.0 (0x00007f9d90611000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.12.1/lib/libsymspg.so.1 (0x00007f9d905c2000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007f9d90217000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007f9d8fff8000) libmpi.so.12 => /opt/cp2k-toolchain/install/mpich-3.2.1/lib/libmpi.so.12 (0x00007f9d8fd5d000) libmpicxx.so.12 => /opt/cp2k-toolchain/install/mpich-3.2.1/lib/libmpicxx.so.12 (0x00007f9d9059a000) libopenblas.so.0 => /opt/cp2k-toolchain/install/openblas-0.3.5/lib/libopenblas.so.0 (0x00007f9d8f1ef000) libstdc++.so.6 => /opt/cp2k-toolchain/install/gcc-8.2.0/lib64/libstdc++.so.6 (0x00007f9d8ee67000) libmpifort.so.12 => /opt/cp2k-toolchain/install/mpich-3.2.1/lib/libmpifort.so.12 (0x00007f9d90556000) libgfortran.so.5 => /opt/cp2k-toolchain/install/gcc-8.2.0/lib64/libgfortran.so.5 (0x00007f9d8e9f7000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007f9d8e659000) libmvec.so.1 => /lib/x86_64-linux-gnu/libmvec.so.1 (0x00007f9d8e42f000) libgcc_s.so.1 => /opt/cp2k-toolchain/install/gcc-8.2.0/lib64/libgcc_s.so.1 (0x00007f9d8e217000) libquadmath.so.0 => /opt/cp2k-toolchain/install/gcc-8.2.0/lib64/libquadmath.so.0 (0x00007f9d8dfd7000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007f9d8dbe6000) /lib64/ld-linux-x86-64.so.2 (0x00007f9d9041b000) librt.so.1 => /lib/x86_64-linux-gnu/librt.so.1 (0x00007f9d8d9de000) libz.so.1 => /lib/x86_64-linux-gnu/libz.so.1 (0x00007f9d8d7c1000) -------------------------------------------------------------------------- Copying tests into working directory ... Inside Docker, using normal copy ... done! CP2K supports: cp2kflags: libint fftw3 libxc pexsi elpa=201705 elpa_qr 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 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-2019-02-13_11-30-03/test/UNIT/libcp2k_unittest (1 of 230) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-cdft-hirshfeld-2 (2 of 230) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-cdft-hirshfeld (3 of 230) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-almo-strong (4 of 230) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-elpa-2 (5 of 230) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-cdft-5 (6 of 230) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-mp2-grad (8 of 230) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-kp-2 (9 of 230) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Pimd (7 of 230) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-pao-2 (10 of 230) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-tddfpt-2 (11 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-elpa-2 H2O-elpa-redistribute.inp -16.973327967225480 OK ( 0.23 sec) H2O-elpa-redistribute-forced.inp -16.973327967225480 OK ( 0.23 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-elpa-2 (5 of 230) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-mp2-stress (13 of 230) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-p-efield (12 of 230) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-ri-rpa (14 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/UNIT/libcp2k_unittest (1 of 230) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-kg (15 of 230) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-gpw-8 (17 of 230) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-gpw-2-3 (18 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615063 OK ( 1.12 sec) He+-noconstraint.inp -2.05007934458372 OK ( 0.28 sec) H-noconstraint.inp -0.45734465780293 OK ( 0.54 sec) HeH-cdft-1.inp 1.135281644084 OK ( 0.38 sec) HeH-cdft-2.inp 1.681172869379 OK ( 0.39 sec) HeH-cdft-3.inp 1.197176175837 OK ( 0.44 sec) HeH-cdft-4.inp 1.567706385953 OK ( 0.49 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-cdft-hirshfeld (3 of 230) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-sccs-3 (19 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-cdft-hirshfeld-2 HeH-noconstraint.inp -3.01067446615063 OK ( 1.15 sec) HeH-cdft-state-1.inp 0.161058337228 OK ( 0.63 sec) HeH-cdft-state-2.inp 1.849710970144 OK ( 2.19 sec) HeH-mixed-cdft-1.inp 204.357138287801 OK ( 0.69 sec) HeH-mixed-cdft-2.inp 154.149819062766 OK ( 0.68 sec) HeH-mixed-cdft-3.inp -2.80477609770092 OK ( 0.64 sec) HeH-mixed-cdft-8.inp 204.357138287797 OK ( 0.48 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-cdft-hirshfeld-2 (2 of 230) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-gpw-4 (16 of 230) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-gpw-5 (20 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102465 OK ( 0.65 sec) He2H-cdft-state-1a.inp 1.594524947133 OK ( 1.48 sec) He2H-cdft-state-1b.inp 0.515235783196 OK ( 3.46 sec) He2H-cdft-state-2a.inp 1.994632273361 OK ( 3.41 sec) He2H-cdft-state-2b.inp 1.852668459112 OK ( 1.57 sec) He2H-mixed-cdft-1.inp -6.84813719950230 OK ( 1.32 sec) He2H-mixed-cdft-2.inp -7.90368521944903 OK ( 1.19 sec) He2H-mixed-cdft-3.inp -5.78009324762455 OK ( 1.01 sec) He2H-mixed-cdft-4.inp -6.73674738281412 OK ( 5.51 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-cdft-5 (6 of 230) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-hfx (21 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665379895273 OK ( 14.35 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667238889957 OK ( 17.88 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-sccs-3 (19 of 230) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-hfx-2 (22 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-almo-strong atomic-water.inp -33.939454719893504 OK ( 10.93 sec) bn.inp -50.599959228858360 OK ( 14.44 sec) BNH2-sheet.inp -13.641848381243710 OK ( 14.09 sec) FH-chain.strong.inp -98.638850796079964 OK ( 2.52 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-almo-strong (4 of 230) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-7-1 (23 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759380160 OK ( 1.10 sec) H2O-sl.inp -16.68704759380158 OK ( 1.57 sec) H2O-lsd-c.inp -16.68704759380160 OK ( 1.17 sec) H2O-lsd-sl.inp -16.68704759380158 OK ( 1.71 sec) H2O-lsd-c_ic.inp -16.68704759380160 OK ( 1.21 sec) H2O-lsd-sl_ic.inp -16.68704759380158 OK ( 1.71 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-hfx-2 (22 of 230) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-mom-2 (24 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764182 OK ( 4.27 sec) hcn_ts_r.inp 0.0841824040 OK ( 4.33 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 3.61 sec) hcn_ts_fix_e.inp -0.0641025117 OK ( 8.57 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 8.70 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 8.28 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 8.85 sec) hcn_md.inp -16.50121471893114 OK ( 4.98 sec) hcn_meta_coord.inp -16.65113632018286 OK ( 5.62 sec) hcn_meta_chaincoord.inp -16.64019903523856 OK ( 5.58 sec) hcn_meta_chaincoord_kind.inp -16.64019903523856 OK ( 5.37 sec) H2O_meta_pop.inp -17.15519748598001 OK ( 4.88 sec) H2O_meta_langevin.inp -17.16840572413440 OK ( 6.26 sec) Au13ico_mtd.inp -433.32355790137331 OK ( 12.51 sec) Au12_rmsd_AB_mtd.inp -397.79481882167732 OK ( 8.99 sec) Au12_rmsd_A_mtd.inp -397.77606915969801 OK ( 8.89 sec) H2O-tpss_lsd.inp -34.34058398102304 OK ( 6.07 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-gpw-2-3 (18 of 230) done in 122.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-gw (25 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535885588 OK ( 1.09 sec) H2O-6.inp -17.14603641576945 OK ( 0.45 sec) H2-geo-1.inp -0.58531808517325 OK ( 0.68 sec) H2-geo-2.inp -1.12365243716353 OK ( 2.18 sec) H2-geo-3.inp -1.12364549811056 OK ( 1.82 sec) H2-geo-4.inp -1.09108573590438 OK ( 5.27 sec) H2-geo-5.inp -1.15154865141135 OK ( 14.46 sec) Cu.inp -64.51883502592338 OK ( 1.04 sec) H2O-debug-1.inp -8.12084591824406 OK ( 2.15 sec) H2O-debug-2.inp -16.00183627256367 OK ( 0.92 sec) H2O-debug-3.inp -15.74262975087411 OK ( 0.60 sec) H2O-debug-4.inp -15.74262975087411 OK ( 0.74 sec) C2H4-meta.inp -14.34735860769301 OK ( 0.87 sec) test-pdb.inp -115.77996962492875 OK ( 3.39 sec) H2O+SC.inp - OK ( 1.73 sec) spin_restraint.inp -4.63868802468841 OK ( 2.41 sec) H2O-meta_g.inp -17.16168353864559 OK ( 4.54 sec) H2O-meta_hydro.inp -77.65379785725776 OK ( 4.17 sec) H2O-7.inp -17.14737299477586 OK ( 1.57 sec) H2O_wavelet_free.inp -16.59417144697754 OK ( 1.23 sec) H2O_wavelet_free2.inp -16.58217277102559 OK ( 1.21 sec) H2O_wavelet_XZ.inp -16.58705134777285 OK ( 1.08 sec) NO2-EFG-1.inp 0.2895206349780606E+00 OK ( 0.95 sec) H2O-8.inp -16.99998002340967 OK ( 1.01 sec) H2O-9.inp -17.16151288983618 OK ( 6.23 sec) H.inp -0.40345508311903 OK ( 0.91 sec) basis_none_1.inp -17.10569678704780 OK ( 10.26 sec) basis_none_2.inp -17.11076726663122 OK ( 7.57 sec) cell-1.inp -21.0495583581 OK ( 0.83 sec) cell-2.inp -21.0496558677 OK ( 0.74 sec) He3_multi_ddapc.inp -7.33496694215340 OK ( 1.31 sec) N.inp -9.66927782045881 OK ( 0.67 sec) N_notfixedMM.inp -9.66080047890018 OK ( 0.65 sec) h2o-otdiag.inp -17.09951347001604 OK ( 2.01 sec) h2o-diag.inp -16.10105776220383 OK ( 0.41 sec) h2o-diag-sub.inp -17.10796281400139 OK ( 0.94 sec) h2o-otdiag-lsd.inp -12.43939517292107 OK ( 2.34 sec) H2O-extpot.inp -17.140002715561607 OK ( 3.40 sec) H-extpot.inp 0.367583149161602 OK ( 1.17 sec) H2O-analytic_vee.inp -17.165089831978843 OK ( 4.95 sec) H2O-read_cube.inp -17.165069594465240 OK ( 2.86 sec) 2H2O_meta_welltemp.inp -34.16302155141454 OK ( 3.08 sec) ND3_meta_welltemp.inp -11.80921591725930 OK ( 1.62 sec) H2O-gapw.inp -17.13880431623724 OK ( 1.84 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-gpw-4 (16 of 230) done in 123.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-rel (26 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300647059 OK ( 4.35 sec) si8_kerker.inp -31.15224294851035 OK ( 4.38 sec) si8_pulay.inp -31.16058546016182 OK ( 4.20 sec) si8_broy.inp -31.14863007616936 OK ( 4.66 sec) si8_pulay_md.inp -31.16148751725071 OK ( 16.98 sec) si8_pulay_skip.inp -31.16145405088927 OK ( 7.77 sec) si8_pulay_reduce.inp -31.16058546016180 OK ( 4.34 sec) si8_pulay_restore.inp -31.16058546016182 OK ( 4.53 sec) si8_pulay_inverse.inp -31.16058546016129 OK ( 4.31 sec) si8_pulay_inv_dbcsr.inp -31.16058546015551 OK ( 4.62 sec) si8_pulay_off.inp -33.01431207828939 OK ( 4.38 sec) si8_pmix_nosmear_mocubes.inp -31.18760296982330 OK ( 4.27 sec) si8_pulay_mocubes.inp -31.16058546016182 OK ( 4.72 sec) si7c_kerker_test4.inp -32.89092890918113 OK ( 5.37 sec) si7c_kerker_test4_nopmix.inp -32.96309487108103 OK ( 5.35 sec) si7c_pulay_gapw.inp -32.83710556023687 OK ( 7.01 sec) si7c_broy_gapw.inp -32.76991775855410 OK ( 7.68 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474205730 OK ( 9.47 sec) si7c_broy_gapw_a04_restart.inp -32.70494373736575 OK ( 1.71 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168871387 OK ( 9.47 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-gpw-5 (20 of 230) done in 127.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-admm-qps (27 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28412117 OK ( 0.55 sec) si8_broy_stm.inp -30.92831595105759 OK ( 4.04 sec) si8_broy_wc.inp 1902.3466803884 OK ( 3.15 sec) si8_broy_wc_crazy.inp 149.4750128521 OK ( 3.84 sec) si8_broy_wc_crazy_ene.inp 154.1072048901 OK ( 3.90 sec) si8_broy_dav_t300.inp -30.97124289405403 OK ( 4.48 sec) si8_broy_dav_t300_r.inp -31.06536104800024 OK ( 7.01 sec) si8_broy_dav_t5000_r.inp -31.15851464045891 OK ( 4.44 sec) si8_broy_dav_t300_lsd.inp -30.97300207092982 OK ( 8.37 sec) si8_broy_std_md.inp -31.06548770704150 OK ( 11.12 sec) si8_broy_dav_md.inp -31.07283550679334 OK ( 11.34 sec) si8_broy_davsparse_md.inp -31.06607603272729 OK ( 10.92 sec) si8_broy_ch.inp -30.95911274381058 OK ( 8.60 sec) mao_1.inp -34.30168601782128 OK ( 11.81 sec) mao_2.inp -34.30168601782128 OK ( 11.53 sec) mao_3.inp -34.30168601782128 OK ( 11.63 sec) mao_4.inp -16.76483187199725 OK ( 12.40 sec) mao_5.inp -17.15424637319691 OK ( 3.47 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-gpw-8 (17 of 230) done in 139.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-sccs-1 (28 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-mp2-stress H2O_stress_an.inp -7.88253339E-01 OK ( 36.16 sec) H2O_stress_numdiag_mme.inp -3.41719565E+00 OK ( 21.16 sec) H2_stress_num.inp -5.60051477E-01 OK ( 16.69 sec) H2_stress_num_mme.inp -5.49506639E-01 OK ( 18.07 sec) CH3_stress_an.inp 2.52869903E+00 OK ( 46.75 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-mp2-stress (13 of 230) done in 141.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-kp-1 (29 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089176 OK ( 1.97 sec) H2O-hfx-2.inp -75.88215405089177 OK ( 2.04 sec) H2O-hfx-3.inp -75.90339016479552 OK ( 1.99 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 5.49 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 5.27 sec) H2O_pw.inp -3.7204188635 OK ( 3.94 sec) 4H2O-disk.inp -301.75610704461769 OK ( 6.06 sec) 4H2O-mix-disk-ram.inp -301.75610704461769 OK ( 6.10 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704461769 OK ( 14.17 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 14.57 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 9.32 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 9.37 sec) H2O-hfx-atprop.inp -16.95511512921244 OK ( 1.82 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 7.77 sec) H2O-hfx-ls-rtp.inp -16.83980778496511 OK ( 3.80 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496506 OK ( 3.84 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 6.83 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 8.47 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-hfx (21 of 230) done in 119.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-kp-3 (30 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420852233 OK ( 2.21 sec) H2O-field-gopt-lsd.inp -16.84348812831144 OK ( 4.05 sec) H2O-field.inp -15.90320150373346 OK ( 0.67 sec) H2O-field-lsd.inp -15.92914916395158 OK ( 1.19 sec) HF-field.inp -24.70767796237129 OK ( 5.36 sec) HF-field-gopt.inp -24.70292863028827 OK ( 15.14 sec) HF-field-debug.inp - OK ( 27.45 sec) HF-dfilter-debug.inp - OK ( 15.86 sec) HF-dfield-gopt.inp -24.70417205608700 OK ( 11.06 sec) HF-dfield.inp -24.70404339826415 OK ( 5.48 sec) HF-dfield-debug.inp - OK ( 26.30 sec) HF-loc-field.inp -24.70412191165704 OK ( 5.62 sec) HF-loc-field-gopt.inp -24.72100063320870 OK ( 16.38 sec) HF-loc-field-debug.inp - OK ( 13.20 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-p-efield (12 of 230) done in 155.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-slab (31 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812326558 OK ( 1.24 sec) H2O_pao_exp.inp -17.202700832965466 OK ( 7.71 sec) H2O_pao_fock.inp -17.202700809205741 OK ( 16.85 sec) H2O_pao_rotinv.inp -17.202692125247587 OK ( 39.15 sec) H2O_pao_eq_prim.inp -17.202700829852020 OK ( 0.79 sec) H2O_pao_gth.inp -17.202684748186940 OK ( 16.66 sec) H2O_pao_exp_cluster.inp -17.202700830164336 OK ( 0.81 sec) H2O_pao_exp_cluster_sp.inp -17.202700208660257 OK ( 0.71 sec) H2O_pao_exp_sp.inp -17.202700334808306 OK ( 0.72 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 16.68 sec) H2O_pao_exp_hybrid.inp -17.202700830084332 OK ( 3.38 sec) H2O_pao_fock_hybrid.inp -17.202700806798589 OK ( 5.26 sec) H2O_pao_rotinv_hybrid.inp -17.202694082622170 OK ( 13.81 sec) H2O_pao_gth_hybrid.inp -17.202681595944597 OK ( 2.07 sec) H2O_ref2.inp -17.202822380853544 OK ( 1.50 sec) H2O_pao_rotinv_restart.inp -17.202811345527714 OK ( 1.54 sec) H2O_pao_check_grad.inp - OK ( 8.31 sec) H2O_pao_mixing.inp -17.204697953023352 OK ( 14.05 sec) H2O_pao_minimal.inp -17.140031230468683 OK ( 1.83 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-pao-2 (10 of 230) done in 159.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/ATOM/regtest-pseudo (32 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 1.99 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 1.93 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 1.92 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 2.94 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 2.88 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 2.11 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 2.17 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 2.07 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.12 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.25 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.27 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 0.89 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.14 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 0.91 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 0.91 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 0.84 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 2.01 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 2.02 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 2.16 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 2.01 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 2.25 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 2.16 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 3.11 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 1.96 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 1.96 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 1.97 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 1.99 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 1.91 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 1.98 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 2.05 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 2.21 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 2.21 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 2.07 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 2.08 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 2.07 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 4.33 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 4.48 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 4.78 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 4.95 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 3.67 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 8.71 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 3.51 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 3.52 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 1.39 sec) UO2-4x4x4-core-shell-debug.inp 0.0000024909 OK ( 1.64 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 1.45 sec) UO2-4x4x4-autofit.inp -948.240950200071438 OK ( 1.58 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.21 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.33 sec) UO2-2x2x2-coord-0.inp -77.461096471996356 OK ( 0.20 sec) UO2-2x2x2-coord-1.inp -77.461096471996356 OK ( 0.22 sec) UO2-2x2x2-coord-2.inp -77.461096471996385 OK ( 0.23 sec) UO2-2x2x2-coord-3.inp -77.461096471996242 OK ( 0.25 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482422874 OK ( 0.26 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-7-1 (23 of 230) done in 125.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/DFTB/regtest-scc (33 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-kg H2_MD.inp -3.154884777838408 OK ( 14.64 sec) H2_MD-2.inp -3.154887169430046 OK ( 11.61 sec) H2_MD-3.inp -2.128219667685862 OK ( 8.15 sec) H2-libxc.inp -3.045352311648365 OK ( 0.61 sec) H2-libxc-ot.inp -3.045352311439571 OK ( 2.34 sec) H2-libxc-diag.inp -3.045352311652253 OK ( 1.27 sec) geo-phase-1.inp -2.229629395486885 OK ( 18.20 sec) geo-phase-2.inp - OK ( 0.12 sec) H2_KG-1.inp -3.085715086489202 OK ( 0.86 sec) H2_KG-2.inp -3.226998423061016 OK ( 3.63 sec) H2_H2O-xcLC.inp -18.143825547885928 OK ( 1.14 sec) H2_H2O-xcLLP.inp -18.143534964747140 OK ( 1.14 sec) H2_H2O-xcPW86.inp -18.143043340247068 OK ( 1.09 sec) H2_H2O-xcPW91.inp -18.142668216945303 OK ( 1.12 sec) H2_H2O-xcT92.inp -18.143724634600019 OK ( 1.10 sec) H2_H2O-xcLLP_ec.inp -18.1323810074 OK ( 1.27 sec) H2_H2O_ks.inp -18.130229622911116 OK ( 2.91 sec) H2_H2O_lsks.inp -18.130225854904918 OK ( 2.34 sec) H2_H2O_ec.inp -18.4641086282 OK ( 3.22 sec) H2_H2O_ecprim.inp -18.4071025433 OK ( 2.38 sec) 2H2O_ecmao.inp -34.0838901711 OK ( 11.73 sec) 2H2O_ecmao2.inp -34.5024586833 OK ( 55.94 sec) H2-none.inp -3.359679842851643 OK ( 1.83 sec) H2_H2O-vdW.inp -18.149003390914448 OK ( 1.26 sec) H2_H2O-lri.inp 0.00011458 OK ( 6.04 sec) H2_H2O-kglri.inp -18.315743048505816 OK ( 6.43 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-kg (15 of 230) done in 170.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913258737 OK ( 14.85 sec) H2O_sccs_td_cd5_fg.inp -17.23638536454348 OK ( 18.14 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-sccs-1 (28 of 230) done in 34.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24953726498460 OK ( 19.82 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94460291504110 OK ( 19.34 sec) h2o_pbe0_admm-none_mom_s2.inp -16.85700206144940 OK ( 25.50 sec) h2o_pbe0_admm-none_t1.inp -16.95601021348563 OK ( 32.91 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87732775152173 OK ( 27.47 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-mom-2 (24 of 230) done in 127.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-kp-3 cc1.inp -45.38964266770489 OK ( 31.86 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-kp-3 (30 of 230) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-ps-implicit-2-1 (37 of 230) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-gpw-3 (34 of 230) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-gpw-1 (36 of 230) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-ot (35 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.160124539933697 OK ( 15.31 sec) RI_RPA_H2O_overlap_metric.inp -17.159915456243297 OK ( 13.79 sec) RI_RPA_CH3.inp -7.416548172701956 OK ( 18.47 sec) RI_RPA_H2O_SYRK.inp -17.160124539933697 OK ( 15.25 sec) RI_RPA_minimax_H_atom.inp -0.510122901484693 OK ( 3.51 sec) RI_RPA_H2O_minimax.inp -17.160123825539031 OK ( 15.41 sec) RI_RPA_H2O_im_time_minimax.inp -17.160043265155444 OK ( 4.20 sec) RI_RPA_H2O_PBE0.inp -17.137291323358177 OK ( 15.48 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.139647828523366 OK ( 19.46 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463745249 OK ( 3.95 sec) RPA_kpoints_H2O.inp -17.366007782955393 OK ( 27.23 sec) RPA_kpoints_H2O_non_zero_group_sizes.inp -17.366007782955414 OK ( 32.28 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-ri-rpa (14 of 230) done in 189.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-rtp-3 (38 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.85331 OK ( 27.52 sec) ch2o_pbe_rks_t_tddfpt.inp 3.17512 OK ( 31.75 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.90427 OK ( 34.97 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.15874 OK ( 29.31 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87158 OK ( 27.77 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.87076 OK ( 20.81 sec) no_pbe_uks_d_tddfpt.inp 0.12287 OK ( 16.72 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-tddfpt-2 (11 of 230) done in 192.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-dft-vdw-corr-3 (39 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -17.082601806618037 OK ( 13.36 sec) H2O_grad_gpw.inp -17.082584774517141 OK ( 22.07 sec) H2_H2_no_freeHFX.inp -2.307711033963832 OK ( 4.51 sec) O2_dyn.inp -31.653804574525580 OK ( 23.07 sec) O2_dyn_mme.inp 0.62545275 OK ( 19.93 sec) CH3_dyn_screen.inp -6.789974002243410 OK ( 58.88 sec) MOM_MP2_geoopt.inp -16.795829130283067 OK ( 50.28 sec) H2O_MD_mme.inp -17.056807611536971 OK ( 10.52 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-mp2-grad (8 of 230) done in 206.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-opt (40 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 44.65 sec) Ar_2.inp -1055.79170847236014 OK ( 3.40 sec) Ar_3.inp -1055.30526447110947 OK ( 3.20 sec) Al_1_4.inp -8.27931596226322 OK ( 24.97 sec) H_sym.inp - OK ( 0.81 sec) cc1.inp -45.64761389790423 OK ( 27.75 sec) cc2.inp -46.03625569798484 OK ( 28.84 sec) C_bs.inp -11.26359819449276 OK ( 3.05 sec) C_band1.inp -45.08915810859681 OK ( 9.97 sec) C_band2.inp -45.08915810859681 OK ( 9.83 sec) C_band3.inp -45.08903830930062 OK ( 14.40 sec) ccn1.inp 12.8456 OK ( 9.27 sec) ccn2.inp 12.8456 OK ( 12.27 sec) ccn3.inp 3.7586 OK ( 4.99 sec) ccn4.inp 3.7586 OK ( 6.43 sec) cc2_lri.inp -55.63725190673962 OK ( 16.85 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-kp-2 (9 of 230) done in 227.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-hfx-block (41 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.137164502737477 OK ( 15.88 sec) G0W0_H2O_PBE_ev_sc.inp -17.102011700623681 OK ( 15.93 sec) G0W0_H2O_PBE_ev_sc_contour_def.inp -17.102005250324044 OK ( 15.26 sec) G0W0_OH_PBE_ev_sc.inp -16.449688522991174 OK ( 16.00 sec) G0W0_H2O_PBE_ev_sc_RI_HFX.inp -13.159626708387599 OK ( 14.68 sec) G0W0_H2O_PBE_periodic.inp -17.143194694004240 OK ( 9.54 sec) G0W0_H2O_PBE_pade.inp 16.38 OK ( 14.56 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-gw (25 of 230) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-ls-rtp (42 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083593310 OK ( 9.21 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083421771 OK ( 27.16 sec) H2O-ADMMP-OPTX.inp -16.85527517093368 OK ( 2.39 sec) H2O-ADMMS.inp -16.85334183947324 OK ( 3.48 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905328 OK ( 22.64 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257268 OK ( 27.25 sec) O2-triplett-ADMMS.inp -31.21968910769394 OK ( 5.75 sec) H2O-ADMMS-OPTX.inp -16.85655784132827 OK ( 2.83 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-admm-qps (27 of 230) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QMMM/SE/regtest-force-mixing (43 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-kp-1 c_1.inp -45.10384660417819 OK ( 9.54 sec) c_2.inp -45.68042106170813 OK ( 15.84 sec) c_3.inp -45.66762356228035 OK ( 11.09 sec) c_4.inp -45.66762356228035 OK ( 10.69 sec) c_5.inp -46.02680478900344 OK ( 6.33 sec) c_6.inp -45.65758013574617 OK ( 6.71 sec) c_gapw.inp -302.06260708401322 OK ( 12.47 sec) c_gapwxc.inp -45.66746891705031 OK ( 11.82 sec) cn_1.inp -49.27303752712746 OK ( 15.86 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-kp-1 (29 of 230) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-xc (44 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732555 OK ( 0.28 sec) ch2o-2.inp -5.75087368892707 OK ( 0.15 sec) ch2o-3.inp -5.75463060809440 OK ( 0.42 sec) H+.inp 0.23499952947293 OK ( 0.34 sec) ch2o-4.inp -5.75087369849489 OK ( 0.31 sec) ch2o-5.inp -5.75463063389093 OK ( 0.93 sec) ch2o.inp -5.75087391751536 OK ( 0.11 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 -130.55701160176176 OK ( 1.48 sec) h2o-2.inp -130.54671489579783 OK ( 1.13 sec) h2o-3.inp -130.53135445145827 OK ( 1.46 sec) h2o-4.inp -130.55701245850966 OK ( 1.51 sec) h2o.inp -130.41378131485655 OK ( 0.71 sec) h2o_hb_corr.inp -12.22019537999130 OK ( 1.83 sec) ch2o-ot1.inp -5.75817760657270 OK ( 0.20 sec) ch2o-ot2.inp -5.60300975790436 OK ( 0.17 sec) ch2o-ot3.inp -5.74238713882780 OK ( 0.19 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.17 sec) ch2o-ot6.inp -5.72519022607779 OK ( 0.16 sec) h2o-5.inp -130.55701160176176 OK ( 1.92 sec) test-lsd.inp -5.75878702495212 OK ( 0.71 sec) fa_atprop.inp -5.75463073188988 OK ( 0.33 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.13 sec) h2o_atprop.inp -130.55609410509882 OK ( 4.46 sec) h2o_md.inp -130.43511524968503 OK ( 2.86 sec) h2o_emd.inp -4.06522754234820 OK ( 2.06 sec) h2o_rtp.inp -4.06552855730938 OK ( 0.82 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 2.62 sec) h2o_hb_corr_1.inp -12.22019537999130 OK ( 1.71 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 1.65 sec) h2o_disp1.inp -130.41378131485655 OK ( 0.89 sec) h2o_disp2.inp -130.75835613183929 OK ( 0.97 sec) h2o_disp3.inp -130.76542984866683 OK ( 4.08 sec) h2o-6.inp -131.25337252595804 OK ( 3.91 sec) h2o-7.inp -131.26536755535372 OK ( 5.72 sec) h2o-atprop1.inp -130.77763634859858 OK ( 5.79 sec) h2o-atprop2.inp -131.68099551186134 OK ( 5.94 sec) h2o-atprop3.inp -131.33465894321776 OK ( 3.44 sec) c_kp1.inp -13.76936383448731 OK ( 6.47 sec) c_kp2.inp -13.76786043591555 OK ( 5.38 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/DFTB/regtest-scc (33 of 230) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-hfx-wfn-fitting (45 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-ot C2H4-init.inp -12.67942274233267 OK ( 0.41 sec) C2H4.inp -13.40449179372097 OK ( 1.95 sec) He2_ddapc_constraint.inp -5.12409717641135 OK ( 2.07 sec) He2_ddapc_constraint-2.inp -45.93899506718029 OK ( 2.05 sec) He2_ddapc_constraint-3.inp -6.83736406874976 OK ( 2.59 sec) He2_none.inp -5.14307655580263 OK ( 1.16 sec) He2_none_full_all.inp -5.14633419448975 OK ( 2.50 sec) He2_none_full_single.inp -5.14635296460468 OK ( 2.15 sec) He2_none_full_inverse.inp -5.14635321375785 OK ( 2.22 sec) He2_lumos.inp - OK ( 6.07 sec) H2O-geo-ot-evals.inp -16.79779859561337 OK ( 0.97 sec) H2O-geo-ot-mols.inp -33.56384349082022 OK ( 1.93 sec) H2O-geo-ot-pdos.inp -17.11010057083355 OK ( 3.53 sec) H2O-geo-pdos.inp -17.11090886162129 OK ( 3.17 sec) H2O-geo-pdos_comp.inp -17.11090886166311 OK ( 4.62 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083333 OK ( 5.26 sec) H2O-geo-pdos_comp_list.inp -17.11090886166311 OK ( 4.62 sec) H2O-geo-ot-lumo-all.inp -17.08951226957531 OK ( 3.59 sec) sic_ddapc_rt.inp -13.49756230182662 OK ( 1.25 sec) He2_ddapc_constraint-4.inp -5.11306984458234 OK ( 2.10 sec) H2-BECKE-MD.inp -1.22343353229858 OK ( 9.94 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115995 OK ( 5.32 sec) sic_energy.inp -16.68885651350359 OK ( 0.55 sec) C2H4-elf.inp -13.40989428665450 OK ( 1.32 sec) He_a_xyz.inp -2.79892971636465 OK ( 0.20 sec) He_a_xz.inp -2.79892418663781 OK ( 0.19 sec) He_a_yz.inp -2.79892418663781 OK ( 0.20 sec) He_a_xy.inp -2.79892418663786 OK ( 0.21 sec) He_a_x.inp -2.79893091482720 OK ( 0.24 sec) He_a_y.inp -2.79893091482722 OK ( 0.23 sec) He_a_z.inp -2.79893091482722 OK ( 0.22 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-ot (35 of 230) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-tddfpt (46 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-gpw-1 Ar.inp -21.04944232945341 OK ( 0.71 sec) NO2_lsd.inp -41.80953286582509 OK ( 2.10 sec) Ar-2.inp -21.04944232945342 OK ( 0.69 sec) Ar-3.inp -21.04610871679461 OK ( 0.47 sec) H2O_tddfpt.inp - OK ( 2.79 sec) H2O-tddfpt-saop.inp -17.25120086999109 OK ( 6.61 sec) Ar-4.inp -21.02354170107709 OK ( 1.43 sec) Ar-5.inp -20.99356122928490 OK ( 0.60 sec) pyridine.inp -57.88808977114660 OK ( 1.60 sec) Ar-12.inp -20.98454527375607 OK ( 0.18 sec) Ar-6.inp -63.10192148105541 OK ( 0.44 sec) Ar-7.inp -63.10192148105552 OK ( 0.44 sec) Ar-8.inp -63.10192148105563 OK ( 0.44 sec) Ar-9.inp -63.29915444324436 OK ( 0.78 sec) Ar-10.inp -63.29916456439665 OK ( 0.67 sec) Ar-11.inp -63.29916456439673 OK ( 0.66 sec) Ar-13.inp -21.19887771998914 OK ( 1.46 sec) K2.inp -0.37652979291145 OK ( 1.25 sec) H2.inp -1.06345574964568 OK ( 0.27 sec) H2O-geoopt.inp -17.15265558923467 OK ( 1.51 sec) H2O-fixed.inp -17.15247383311350 OK ( 1.48 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.50 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.49 sec) H2-inpp.inp - OK ( 0.35 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.47 sec) core_pp_1.inp -17.06757316657687 OK ( 0.27 sec) core_pp_2.inp -16.52445511125477 OK ( 0.39 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.12 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.49 sec) Ar-fine-1.inp -21.10344502369175 OK ( 0.33 sec) H2O-none.inp -17.64549062021259 OK ( 0.31 sec) H2O-noheader.inp -17.64549062021259 OK ( 0.28 sec) h4.t1.inp -2.09271001057171 OK ( 0.36 sec) h4.t2.inp -1.16908577342993 OK ( 0.45 sec) h4.t3.inp -2.02728809228228 OK ( 0.43 sec) h4.t4.inp 2.20545334176713 OK ( 0.43 sec) h4.t5.inp -2.09271001057171 OK ( 0.35 sec) h2.t1.inp -1.13667556231478 OK ( 4.28 sec) h2.t2.inp -1.13667556231478 OK ( 4.61 sec) Li2-0-SCF-PBE.inp -3.49794779473776 OK ( 21.04 sec) Li2-1-nSCF-EV.inp -3.56444711606911 OK ( 0.72 sec) Li2-2-nSCF-EV93.inp -3.88603502173861 OK ( 0.74 sec) Li2-3-nSCF-EV93.inp 0.054495957291 OK ( 0.75 sec) Li2-4-nSCF-EV93.inp -0.128988862489 OK ( 0.77 sec) Ne_debug.inp -34.33457110273617 OK ( 2.09 sec) ghost_md.inp 0.00000000000000 OK ( 2.19 sec) hf.inp -19.51410572388313 OK ( 0.26 sec) He_PBE.inp -1.14398524502665 OK ( 0.88 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-gpw-1 (36 of 230) done in 85.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-rel h2o-1.inp -75.93975427735093 OK ( 5.94 sec) h2o-2.inp -75.93978939362994 OK ( 5.68 sec) h2o-3.inp -75.94409355379321 OK ( 20.52 sec) h2o-4.inp -75.95928403975340 OK ( 21.35 sec) h2o-5.inp -75.51398967272482 OK ( 18.26 sec) Hg_rel.inp -19596.66535602535077 OK ( 58.15 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-rel (26 of 230) done in 133.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-libxc (47 of 230) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-ps-implicit-2-2 (48 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105673133 OK ( 36.00 sec) H2plus2_implicit_md.inp -0.480570779543835 OK ( 25.64 sec) Hplus_dbl_cstr_md.inp -0.240556884150052 OK ( 13.15 sec) H2O_dbl_cstr_otcg.inp -17.21985837788839 OK ( 15.18 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-ps-implicit-2-1 (37 of 230) done in 92.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-gpw-3 H+.inp 0.01842623370793 OK ( 0.57 sec) H+.TI.inp 0.01842623370793 OK ( 0.56 sec) He2H-.inp -0.64219584186954 OK ( 0.46 sec) H+-bloechl.inp 0.01842328533373 OK ( 0.40 sec) He2H-bloechl-md.inp -0.53855807719355 OK ( 0.92 sec) He2H-bloechl.inp -0.33998448719987 OK ( 0.44 sec) H2O-bloechl.inp -17.15579833538190 OK ( 2.72 sec) H2O-bloechl-Spl.inp -17.15578542659993 OK ( 2.92 sec) H2O-bloechl-restraint.inp -17.14839328274309 OK ( 3.20 sec) CN.inp 0.751382 OK ( 0.54 sec) rsgrid-dist-1.inp -1.71460240870925 OK ( 2.61 sec) 2H2O_bsse.inp -0.000221 OK ( 1.47 sec) 2H2O_bsse_r.inp -0.000221 OK ( 0.96 sec) 3H2O_bsse.inp -1.271091 OK ( 2.94 sec) 3H2O_bsse_multi_LIST.inp -1.271091 OK ( 2.86 sec) OH-H2O-bsse.inp -0.112213 OK ( 5.12 sec) H2O-langevin-1.inp -17.14549194477152 OK ( 0.93 sec) H2O-langevin-2.inp -17.14566019283179 OK ( 0.61 sec) H2O-ref-1.inp -17.14023455321832 OK ( 1.10 sec) H2O-ref-2.inp -17.14023455852155 OK ( 0.71 sec) H2O-ata.inp -17.14619639913258 OK ( 0.90 sec) CN-lowdin.inp 1.000000 OK ( 0.49 sec) H-ROKS.inp -0.47437344090954 OK ( 0.56 sec) N-ROKS.inp -9.72861898224376 OK ( 0.72 sec) O2-ROKS.inp -31.86289250210073 OK ( 2.48 sec) H+solv1.inp -0.10460403923635 OK ( 2.03 sec) H2O-solv.inp -14.76967241572270 OK ( 2.30 sec) H2O-solv2.inp -14.76967241572270 OK ( 2.31 sec) H2O-xc_none.inp -13.34544335665422 OK ( 1.60 sec) dynamics.inp -15.53408184177440 OK ( 0.44 sec) CH3OH.inp - OK ( 0.53 sec) rsgrid-dist-2.inp -17.15330028497953 OK ( 2.00 sec) rsgrid-dist-3.inp -16.47649111001116 OK ( 1.95 sec) dynamics-2.inp -17.19699427513533 OK ( 2.53 sec) ghost_overlap.inp -17.10554013166087 OK ( 1.72 sec) ghost_overlap_vdw.inp -17.10561530236816 OK ( 1.63 sec) NO2-mulliken.inp 1.000000 OK ( 2.33 sec) NO2-lowdin.inp 1.000000 OK ( 2.43 sec) O2-UKS-GPW-relax_multip.inp -31.86509210046773 OK ( 0.85 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069235379 OK ( 5.20 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209571133 OK ( 13.09 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-gpw-3 (34 of 230) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-gpw-6-2 (50 of 230) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QMMM/QS/regtest-1 (49 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.03330689864359 OK ( 5.99 sec) argon06.inp -85.19494678035286 OK ( 3.04 sec) argon07.inp -85.02985035983937 OK ( 7.52 sec) argon08.inp -85.02799062155742 OK ( 7.51 sec) argon09.inp -85.03363749233168 OK ( 4.04 sec) argon10.inp -85.03362446786421 OK ( 4.13 sec) argon11.inp -84.67837136853952 OK ( 7.87 sec) argon12.inp -84.67843111944687 OK ( 10.57 sec) argon13.inp -84.82011548837983 OK ( 5.46 sec) argon14.inp -84.69943317947599 OK ( 3.08 sec) argon-beef.inp -42.46387625350841 OK ( 11.49 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.45 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 2.15 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 6.88 sec) dftd3bj_t4.inp -84.2983390350 OK ( 3.83 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-dft-vdw-corr-3 (39 of 230) done in 89.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718532 OK ( 4.33 sec) wfn_mix_1.inp -16.04727679179107 OK ( 1.77 sec) wfn_mix_2.inp -17.19408422718499 OK ( 7.74 sec) wfn_mix_loc-0.inp -17.18852591875695 OK ( 5.65 sec) wfn_mix_loc-1.inp -16.86459883779126 OK ( 3.03 sec) wfn_mix_loc_mark-0.inp -17.18852591875695 OK ( 5.78 sec) wfn_mix_loc_mark-1.inp -16.75084004876605 OK ( 2.03 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 5.40 sec) H2O-delta-01.inp -16.81088193409636 OK ( 14.34 sec) H2O-delta-02.inp -17.17819891050782 OK ( 6.67 sec) H2O-delta-03.inp -16.81088185881372 OK ( 14.20 sec) H2O-delta-04.inp -17.17819854564509 OK ( 7.57 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 5.45 sec) H2O_added_mos_emd.inp -17.16616425765389 OK ( 3.32 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-rtp-3 (38 of 230) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-lvlshift (52 of 230) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-12 (51 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543703 OK ( 0.47 sec) geo_opt_cg_2pnt.inp -35.282422123859682 OK ( 0.45 sec) geo_opt_cg_fit.inp -35.282422125840121 OK ( 0.85 sec) geo_opt_cg_gold.inp -35.282422125930715 OK ( 0.78 sec) geo_opt_lbfgs.inp -35.282422125160885 OK ( 0.31 sec) cell_opt_direct_bfgs.inp -35.644084205321590 OK ( 0.81 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340640 OK ( 0.91 sec) cell_opt_direct_cg_gold.inp -35.644084195146689 OK ( 2.31 sec) cell_opt_direct_lbfgs.inp -35.644084204254277 OK ( 0.47 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653500 OK ( 2.52 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084150899616 OK ( 1.42 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203939357 OK ( 3.43 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084204929413 OK ( 2.80 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084190029282 OK ( 1.12 sec) cs_geo_opt_bfgs.inp -34.165775691654964 OK ( 0.50 sec) cs_geo_opt_cg_2pnt.inp -34.165775860241936 OK ( 0.50 sec) cs_geo_opt_cg_fit.inp -34.165775838192211 OK ( 1.26 sec) cs_geo_opt_cg_gold.inp -34.165775835825691 OK ( 1.17 sec) cs_geo_opt_lbfgs.inp -34.165775670048305 OK ( 0.23 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233512 OK ( 0.73 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049041 OK ( 0.72 sec) cs_cell_opt_direct_cg_gold.inp -34.187395868578776 OK ( 2.10 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212185 OK ( 0.35 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767869 OK ( 1.36 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395482209617 OK ( 0.99 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859436442 OK ( 1.71 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395866456619 OK ( 1.45 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395803751166 OK ( 0.93 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266327 OK ( 0.62 sec) cell_sym_cubic.inp -129.122479134897532 OK ( 1.94 sec) cell_sym_hexagonal.inp -129.052065329145563 OK ( 2.54 sec) cell_sym_monoclinic.inp -129.286370334888971 OK ( 2.40 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702939428 OK ( 2.21 sec) cell_sym_none.inp -129.286370321525851 OK ( 2.44 sec) cell_sym_orthorhombic.inp -129.286369453593721 OK ( 1.96 sec) cell_sym_rhombohedral.inp -129.034371050829208 OK ( 1.77 sec) cell_sym_tetragonal_ab.inp -129.236924348583074 OK ( 2.06 sec) cell_sym_tetragonal_ac.inp -129.221950278979648 OK ( 2.01 sec) cell_sym_tetragonal_bc.inp -129.123186086819487 OK ( 1.99 sec) cell_sym_tetragonal.inp -129.236924348583074 OK ( 2.22 sec) cell_sym_triclinic.inp -129.286370321525851 OK ( 2.38 sec) cell_opt_constraint_none.inp -1210.562919201553996 OK ( 1.70 sec) cell_opt_constraint_xy.inp -1210.460826328736175 OK ( 2.43 sec) cell_opt_constraint_z.inp -1210.524637046745966 OK ( 1.46 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-opt (40 of 230) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-plus_u (53 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74956799 OK ( 26.75 sec) hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 25.87 sec) hbn3_1h2o_dipcor_ff.inp 13.98723226 OK ( 26.36 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.32531993 OK ( 26.94 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 23.74 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-slab (31 of 230) done in 132.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-embed (54 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104414283 OK ( 14.20 sec) H2-block-02.inp -5.92585104414283 OK ( 14.25 sec) H2-block-03.inp -5.92585104414283 OK ( 14.65 sec) H2-block-04.inp -5.92585104414283 OK ( 14.47 sec) H2-block-05.inp -6.05772455347426 OK ( 3.29 sec) H2-block-06.inp -5.79943194406135 OK ( 23.58 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-hfx-block (41 of 230) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-ps-implicit-1-3 (55 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055414 OK ( 3.56 sec) H2O-ls-emd-ewindow.inp 0.05293807927610 OK ( 2.55 sec) H2O-ls-emd-ngs.inp -17.02550719537091 OK ( 1.26 sec) H2O-ls-rtp-bch.inp -17.08907706661405 OK ( 1.41 sec) H2O-ls-rtp.inp -17.08907732640671 OK ( 2.36 sec) H2O-ls-rtp-scf-restart.inp -17.08907732640671 OK ( 0.72 sec) H2O-ls-emd-scf-restart.inp -17.08906866055414 OK ( 1.04 sec) H2O-ls-emd-mcweeny.inp -17.08906866055415 OK ( 3.27 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987335907 OK ( 1.07 sec) emd-KG.inp -18.11820168793896 OK ( 2.15 sec) H2plus-ls-rtp.inp -0.52809706445758 OK ( 1.77 sec) H2plus-ls-rtp2.inp -0.53624161700157 OK ( 1.63 sec) H2O-ls-emd-mixing.inp -17.08894042534895 OK ( 6.22 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556816804 OK ( 54.46 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-ls-rtp (42 of 230) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-admm-4 (56 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.03 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.03 sec) 1He_PBE0.inp -2.894541926125 OK ( 0.03 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.03 sec) 3He_PBE.inp -1.898978064584 OK ( 0.03 sec) 3He_PBEsol.inp -1.865368393941 OK ( 0.03 sec) 3He_PBE0.inp -1.898189558770 OK ( 0.03 sec) 3He_PBEsol0.inp -1.874085008704 OK ( 0.03 sec) 1Ne_PBE.inp -128.831202892088 OK ( 0.03 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.03 sec) 1Ne_PBE0.inp -128.836041444428 OK ( 0.03 sec) 1Ne_PBEsol0.inp -128.596981446280 OK ( 0.03 sec) 1H2_PBE.inp -1.15888443194968 OK ( 12.66 sec) 3H2_PBE.inp -0.79527067237474 OK ( 21.44 sec) 1H2_PBEsol.inp -1.14060061541856 OK ( 12.98 sec) 3H2_PBEsol.inp -0.77570074529714 OK ( 21.72 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-xc (44 of 230) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/ATOM/regtest-1 (57 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/ATOM/regtest-pseudo C-HF-q4.inp 0.0493498858 OK ( 24.46 sec) H-B3LYP-q1.inp 2.5421529795 OK ( 20.79 sec) O-B97-q6.inp 0.0006817004 OK ( 20.63 sec) O-PBE0-q6.inp 2055.4452419097 OK ( 38.95 sec) O_KG.inp 0.9385716533E-01 OK ( 0.08 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.09 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.39 sec) C_nlcc_3.inp 21.5263719965 OK ( 7.89 sec) C_nlcc_4.inp 1226.0158604883 OK ( 41.19 sec) upf1.inp -5.352864657647 OK ( 1.86 sec) upf2.inp -5.363886120382 OK ( 1.21 sec) ecp1.inp -5.362932801635 OK ( 0.07 sec) ecp2.inp -5.362932801635 OK ( 0.08 sec) ecp3.inp -14.882766372377 OK ( 0.09 sec) C_basis1.inp -37.747721651890 OK ( 0.24 sec) C_basis2.inp -37.728835366125 OK ( 0.06 sec) C_basis3.inp -13.923782735900 OK ( 0.24 sec) C_grb.inp -5.360945665362 OK ( 0.58 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/ATOM/regtest-pseudo (32 of 230) done in 165.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-gw-ic-model (58 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.664207876421E+03 OK ( 67.62 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 14.09 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QMMM/SE/regtest-force-mixing (43 of 230) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-almo-md (59 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964072650 OK ( 12.49 sec) CH3-PBE0.inp -7.36936246289271 OK ( 8.51 sec) CH3-PBE0_TC.inp -7.35880126708463 OK ( 22.96 sec) CH4-HSE06.inp -8.07752172778362 OK ( 8.04 sec) CH4-PBE0.inp -8.07859057522359 OK ( 5.91 sec) CH4-PBE0_TC.inp -8.06493647353891 OK ( 13.83 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-hfx-wfn-fitting (45 of 230) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-pao-1 (60 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.604250E+00 OK ( 3.21 sec) H2O_tddfpt-t-1.inp 0.300284E+00 OK ( 4.25 sec) NO_tddfpt-s-1.inp 0.399639E+00 OK ( 11.54 sec) NO_tddfpt-t-1.inp 0.375344E+00 OK ( 11.47 sec) H2O_tddfpt-s-2.inp 0.547986E+00 OK ( 3.02 sec) H2O_tddfpt-t-2.inp 0.548674E+00 OK ( 3.50 sec) NO_tddfpt-t-2.inp 0.409701E+00 OK ( 11.26 sec) H2O_tddfpt-s-3.inp 0.549866E+00 OK ( 2.67 sec) H2O_tddfpt-t-3.inp 0.588369E+00 OK ( 3.91 sec) NO_tddfpt-s-3.inp 0.504784E+00 OK ( 8.81 sec) NO_tddfpt-t-3.inp 0.443382E+00 OK ( 11.21 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-tddfpt (46 of 230) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-ri-mp2 (61 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886876 OK ( 28.53 sec) H2O_mixed_periodic_planar.inp -17.23057683721576 OK ( 30.54 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192668 OK ( 17.38 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-ps-implicit-2-2 (48 of 230) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-almo-2 (62 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 1.06 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 0.99 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.09 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.09 sec) water_massive.inp -0.643671130135E+01 OK ( 0.72 sec) water_3_dist_startC.inp -0.145189973904E-03 OK ( 1.21 sec) acn-3.inp - OK ( 1.00 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.16 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.13 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.16 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.11 sec) ethene_colv3.inp 0.444220660422E-02 OK ( 0.51 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.35 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 0.61 sec) test_pair.inp -0.138093943980071 OK ( 0.07 sec) test_ub1.inp 3.217393655177664 OK ( 0.03 sec) test_ub2.inp 2.580760859555949 OK ( 0.03 sec) mfi.inp 0.433855168086E+00 OK ( 1.02 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 1.10 sec) water_3_dist_inter2.inp -0.150416431077E-03 OK ( 1.08 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 1.11 sec) H2O-constr_1_ext.inp -0.215250233164E-04 OK ( 0.15 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.14 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.34 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.34 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 1.10 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 1.10 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 0.91 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 0.89 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 0.84 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 0.87 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 0.89 sec) water_3_dist_2_restr.inp 0.705966204146E-03 OK ( 1.10 sec) interface.inp -0.582242994901E+00 OK ( 0.13 sec) interface-2.inp - OK ( 0.12 sec) mfi_geo.inp 0.1229559807 OK ( 0.73 sec) mfi_geo2.inp 0.0119785072 OK ( 1.31 sec) mfi_geo3.inp 0.0000039863 OK ( 1.45 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.57 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.60 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.53 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.58 sec) argon_opt_cell.inp -0.1961397720 OK ( 7.88 sec) argon_opt_cell_ks.inp -0.1951755667 OK ( 6.07 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 0.63 sec) Si_tersoff.inp -4.9278652447 OK ( 1.91 sec) nptf_ortho.inp -0.168009364820E+01 OK ( 0.42 sec) nptf_ortho_screen.inp -0.168087079778E+01 OK ( 0.46 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.21 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.21 sec) ch4legendre.inp 0.000337730329915 OK ( 0.01 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.22 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-12 (51 of 230) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-nonortho (63 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205270838 OK ( 0.35 sec) H2O-qmmm-gauss-1.inp -16.70851092183904 OK ( 5.34 sec) H2O-qmmm-gauss-2.inp -16.86188849951908 OK ( 0.73 sec) H2O-qmmm-gauss-3.inp -16.83342020737354 OK ( 0.99 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 1.90 sec) H2O-qmmm-gauss-5.inp -16.86188849951908 OK ( 0.79 sec) H2O-qmmm-gauss-6.inp -16.78375982392703 OK ( 0.73 sec) H2O-qmmm-gauss-7.inp -16.89896479547891 OK ( 0.69 sec) H2O-qmmm-gauss-8.inp -16.87501328402690 OK ( 0.74 sec) H2O-qmmm-gauss-9.inp -16.69361998788055 OK ( 0.63 sec) H2O-qmmm-gauss-10.inp -16.76034008277377 OK ( 0.52 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 1.08 sec) H2O-qmmm-gauss-12.inp -16.85836829399456 OK ( 0.73 sec) H2O-qmmm-gauss-13.inp -16.67363982385420 OK ( 1.76 sec) H2O-qmmm-none-1.inp -16.8984814277 OK ( 1.28 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 3.40 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 0.77 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 1.48 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 1.43 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 2.19 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 2.49 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414134112 OK ( 15.78 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620359828 OK ( 22.36 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QMMM/QS/regtest-1 (49 of 230) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-gapw-4 (64 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388133891 OK ( 1.96 sec) H2O-rks-otcg.inp 0.00810424613068 OK ( 2.51 sec) H2O-uks-diag.inp 0.00708260994890 OK ( 1.86 sec) H2O-uks-otcg.inp 0.00708256739847 OK ( 3.31 sec) H2O-rks-diag-mulliken.inp 0.04016461184286 OK ( 1.97 sec) H2O-rks-otcg-mulliken.inp 0.04016161471939 OK ( 2.81 sec) H2O-uks-diag-mulliken.inp 0.04340477284229 OK ( 1.97 sec) H2O-uks-otcg-mulliken.inp 0.04340807281990 OK ( 2.87 sec) H2O-rks-diag-lowdin.inp 0.03063888608549 OK ( 0.88 sec) H2O-rks-otcg-lowdin.inp 0.03063889566710 OK ( 0.26 sec) H2O-uks-diag-lowdin.inp 0.03279091877786 OK ( 1.13 sec) H2O-uks-otcg-lowdin.inp 0.03279099853200 OK ( 1.38 sec) H2O-rks-u_ramping.inp 0.04016158107364 OK ( 5.92 sec) H2O-uks-u_ramping.inp 0.04016672648950 OK ( 9.57 sec) H2O-rks-u_ramping_reset.inp 0.04016030544293 OK ( 7.96 sec) H2O-uks-u_ramping_reset.inp 0.04016518555315 OK ( 12.38 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-plus_u (53 of 230) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QMMM/SE/regtest (65 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109222201 OK ( 8.99 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 8.72 sec) c2h2-gpw-off.inp -12.47387109222200 OK ( 8.91 sec) c2h2-gpw-off.inp 0.261219 OK ( 8.88 sec) c2h2-gpw-reduce.inp -12.47387109222201 OK ( 8.74 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 9.33 sec) c2h2-gpw-restore.inp -12.47387109222201 OK ( 9.14 sec) c2h2-gpw-restore.inp 0.261219 OK ( 8.84 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-lvlshift (52 of 230) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-7-2 (66 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249488 OK ( 17.47 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698964 OK ( 17.37 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272539 OK ( 17.37 sec) si8_noort_broy_wc_direct_ene.inp 555.1772187491 OK ( 17.70 sec) si8_lsd_broy_stm.inp -30.92831595105762 OK ( 6.40 sec) si8_lsd_broy_wc_ene.inp 1440.4657847037 OK ( 5.29 sec) si8_lsd_broy_wc.inp 2032.3804962628 OK ( 5.21 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-gpw-6-2 (50 of 230) done in 89.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581196 OK ( 4.34 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251469113 OK ( 3.34 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833454124 OK ( 2.97 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251473416 OK ( 6.48 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581195 OK ( 3.27 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833454514 OK ( 5.71 sec) H2O-tpssx_libxc.inp -33.88300963207558 OK ( 2.44 sec) diamond_br89_libxc_uks.inp -11.06581614935781 OK ( 43.77 sec) diamond_br89_libxc.inp -11.06581614935781 OK ( 21.79 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-libxc (47 of 230) done in 97.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-hfx-periodic (68 of 230) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-nmr-uks-1 (67 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/ATOM/regtest-1 Ac.inp -24338.791030114287 OK ( 0.09 sec) Ag.inp -5315.691187428916 OK ( 0.49 sec) Al.inp -242.815232497787 OK ( 0.28 sec) Am.inp -30427.792798442308 OK ( 0.59 sec) Ar.inp -526.694446799816 OK ( 0.26 sec) As.inp -2260.822276847704 OK ( 0.40 sec) At.inp -21838.167125322783 OK ( 0.07 sec) Au.inp -19017.203789898362 OK ( 0.17 sec) Ba.inp -8135.267022793154 OK ( 0.13 sec) Be.inp -12.028666750855 OK ( 0.06 sec) Bi.inp -21538.492056252824 OK ( 0.66 sec) B.inp -24.642996122822 OK ( 0.31 sec) Bk.inp -29092.102935137078 OK ( 0.29 sec) Br.inp -2573.230344502087 OK ( 0.06 sec) Ca.inp -36.624348718726 OK ( 0.08 sec) Cd.inp -4755.162250522524 OK ( 0.04 sec) Ce.inp -7580.953295739664 OK ( 0.14 sec) Cf.inp -32945.088998311454 OK ( 0.13 sec) C.inp -37.800453482378 OK ( 0.27 sec) Cl.inp -12.014421996940 OK ( 0.08 sec) Cm.inp -32145.587504856423 OK ( 0.12 sec) Co.inp -1380.064008932939 OK ( 0.25 sec) Cr.inp -1048.280115347608 OK ( 0.27 sec) Cs.inp -7783.852858867014 OK ( 0.43 sec) Cu.inp -1660.947580362261 OK ( 0.49 sec) Dy.inp -12424.359254432446 OK ( 0.34 sec) Er.inp -13365.376348109845 OK ( 0.29 sec) Es.inp -28975.418149043628 OK ( 0.03 sec) Eu.inp -11038.900942216271 OK ( 0.34 sec) Fe.inp -1269.185907354052 OK ( 0.05 sec) F.inp -24.155930244393 OK ( 0.07 sec) Fm.inp -31274.345815344630 OK ( 0.29 sec) Fr.inp -24256.533496930551 OK ( 0.31 sec) Ga.inp -141.305136524844 OK ( 0.08 sec) Gd.inp -10382.687670791602 OK ( 0.16 sec) Ge.inp -2076.605271023534 OK ( 0.45 sec) He.inp -2.855160426154 OK ( 0.04 sec) Hf.inp -14315.157855084737 OK ( 0.24 sec) Hg.inp -18489.969415112293 OK ( 0.61 sec) H.inp -0.457648648451 OK ( 0.04 sec) Ho.inp -12061.463640656370 OK ( 0.33 sec) I.inp -6277.337937891345 OK ( 0.03 sec) In.inp -5742.002592064538 OK ( 0.40 sec) Ir.inp -16809.392853649289 OK ( 0.47 sec) K.inp -599.894767798057 OK ( 0.03 sec) Kr.inp -1202.238539503373 OK ( 0.09 sec) La.inp -8907.178393448155 OK ( 0.11 sec) Li.inp -7.448964316275 OK ( 0.03 sec) Lr.inp -33560.761446558667 OK ( 0.18 sec) Lu.inp -13847.754838320003 OK ( 0.12 sec) Md.inp -32034.920390459105 OK ( 0.16 sec) Mg.inp -199.838235999813 OK ( 0.03 sec) Mn.inp -1148.426745992356 OK ( 0.22 sec) Mo.inp -7.280764062212 OK ( 0.07 sec) Na.inp -162.164361900049 OK ( 0.60 sec) Nb.inp -3788.706944734609 OK ( 0.15 sec) Nd.inp -9285.360557295520 OK ( 0.43 sec) Ne.inp -128.741292431382 OK ( 0.41 sec) Ni.inp -1507.584369129005 OK ( 0.36 sec) N.inp -54.324392743876 OK ( 0.09 sec) No.inp -32781.062987847021 OK ( 0.12 sec) Np.inp -26324.227023421870 OK ( 0.11 sec) O.inp -74.916452218172 OK ( 0.08 sec) Os.inp -16293.593739778933 OK ( 0.22 sec) Pa.inp -25009.637645804349 OK ( 0.25 sec) Pb.inp -19523.620036653538 OK ( 0.48 sec) Pd.inp -4937.941493761912 OK ( 0.51 sec) P.inp -341.025422074614 OK ( 0.71 sec) Pm.inp -9651.249736044883 OK ( 0.32 sec) Po.inp -20670.502303047509 OK ( 0.26 sec) Pr.inp -8895.969300207918 OK ( 0.25 sec) Pt.inp -16995.855824396462 OK ( 0.26 sec) Pu.inp -27028.459891878887 OK ( 0.51 sec) Ra.inp -14723.104398983740 OK ( 0.10 sec) Rb.inp -2936.319637163677 OK ( 0.40 sec) Re.inp -15779.783125021493 OK ( 0.12 sec) Rh.inp -4682.991529519674 OK ( 0.06 sec) Rn.inp -21819.776384259450 OK ( 0.40 sec) Ru.inp -4438.882360361473 OK ( 0.25 sec) Sb.inp -6310.230407621428 OK ( 0.22 sec) Sc.inp -758.665287388332 OK ( 0.20 sec) Se.inp -2401.120959563854 OK ( 0.39 sec) Si.inp -289.360567005379 OK ( 0.28 sec) S.inp -398.093297681923 OK ( 0.28 sec) Sm.inp -10038.122558654815 OK ( 0.52 sec) Sn.inp -6019.814831869660 OK ( 0.26 sec) Sr.inp -3129.388218546493 OK ( 0.21 sec) Ta.inp -14795.474901677395 OK ( 0.33 sec) Tb.inp -11229.649115708349 OK ( 0.17 sec) Tc.inp -4206.714144398905 OK ( 0.13 sec) Te.inp -6614.277191170429 OK ( 0.37 sec) Th.inp -24362.665311389970 OK ( 0.47 sec) Ti.inp -849.069869775766 OK ( 0.31 sec) Tl.inp -18964.980392422734 OK ( 0.15 sec) Tm.inp -12943.673231341234 OK ( 0.49 sec) U.inp -25598.130377186098 OK ( 0.52 sec) V.inp -941.660675122607 OK ( 0.08 sec) W.inp -15283.018032218406 OK ( 0.29 sec) Xe.inp -5307.534782330827 OK ( 0.14 sec) Yb.inp -13395.794054369153 OK ( 0.15 sec) Y.inp -3333.557345854178 OK ( 0.12 sec) Zn.inp -1699.535304184782 OK ( 0.05 sec) Zr.inp -3536.662607697579 OK ( 0.23 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/ATOM/regtest-1 (57 of 230) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-hybrid-4 (69 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525920 OK ( 4.61 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448824624 OK ( 3.62 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205540863 OK ( 3.83 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448824624 OK ( 3.97 sec) MD-1.inp -8.09070010131455 OK ( 15.90 sec) MD-2_OT.inp -8.08815690711579 OK ( 15.22 sec) MD-2_no_OT.inp -8.08817594712354 OK ( 16.01 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-admm-4 (56 of 230) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-gapw (70 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966912024 OK ( 1.12 sec) H2_pao_exp.inp -1.160920889690806 OK ( 10.13 sec) H2_pao_fock.inp -1.160920879044403 OK ( 9.47 sec) H2_pao_rotinv.inp -1.160920882471685 OK ( 3.17 sec) H2_pao_gth.inp -1.160920853945440 OK ( 5.91 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 4.79 sec) H2_pao_exp_checkgrad.inp - OK ( 1.66 sec) H2_pao_fock_checkgrad.inp - OK ( 2.77 sec) H2_pao_rotinv_checkgrad.inp - OK ( 1.76 sec) H2_pao_gth_checkgrad.inp - OK ( 5.14 sec) H2_pao_fock_checkforces.inp - OK ( 4.04 sec) H2_pao_rotinv_checkforces.inp - OK ( 3.88 sec) H2O_hybrid_ML.inp -17.187378917526985 OK ( 1.69 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-pao-1 (60 of 230) done in 60.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802011388 OK ( 15.64 sec) Ar_mixed_planar.inp -21.07446762464913 OK ( 14.47 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739799 OK ( 2.54 sec) Ar_spatial_dep_dielec.inp -33.08869360711051 OK ( 11.43 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806131479 OK ( 30.52 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-ps-implicit-1-3 (55 of 230) done in 77.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845206654772 OK ( 13.10 sec) almo-md-full-x-then-scf.inp -136.986095053498900 OK ( 18.81 sec) almo-md-no-aspc.inp -136.473484271101057 OK ( 6.72 sec) xalmo-scf-md.inp -136.705599282835408 OK ( 13.23 sec) almo-md.inp -136.622582483466289 OK ( 7.82 sec) almo-md-wannier.inp -136.473478972491307 OK ( 5.04 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-almo-md (59 of 230) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QMMM/QS/regtest-cdft (73 of 230) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-nmr-6 (71 of 230) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-ot-1 (72 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.40 OK ( 37.55 sec) IC_wavefunction_update.inp -2.50 OK ( 36.45 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-gw-ic-model (58 of 230) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/SE/regtest-2-2 (74 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-nonortho graphite.inp -0.192814784347E+02 OK ( 1.29 sec) graphite2.inp -0.192700098578E+02 OK ( 1.42 sec) graphite3.inp -0.192814784345E+02 OK ( 1.27 sec) graphite-stm.inp - OK ( 11.06 sec) graphite-lumo.inp -15.517030 OK ( 2.91 sec) graph_b111.inp 2.15955388E+01 OK ( 17.89 sec) graph_b111_gapw.inp 1.70661153E+01 OK ( 24.33 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-nonortho (63 of 230) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-gapw-1 (75 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420359 OK ( 0.24 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482423017 OK ( 0.22 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549252 OK ( 0.32 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310725 OK ( 0.35 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672387 OK ( 0.43 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547741795 OK ( 0.36 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333214 OK ( 0.41 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839851 OK ( 0.42 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699621 OK ( 0.50 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934962 OK ( 0.47 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535751 OK ( 0.35 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410289 OK ( 0.35 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843827 OK ( 0.41 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997920 OK ( 0.38 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055792 OK ( 0.46 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735523 OK ( 0.47 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106076 OK ( 0.54 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522517 OK ( 0.53 sec) UO2-switch2binary_restart-1.inp -77.426302152735047 OK ( 0.45 sec) UO2-switch2binary_restart-2.inp -77.379440574247951 OK ( 0.44 sec) UO2-switch2binary_restart-3.inp -77.372160495540030 OK ( 0.44 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184137358821 OK ( 0.60 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600962788039 OK ( 0.46 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969918737887 OK ( 1.04 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440298183958106 OK ( 1.21 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246616970 OK ( 1.31 sec) UO2-2x2x2-genpot_units.inp -77.461096432231159 OK ( 0.43 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232766 OK ( 0.33 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309486 OK ( 0.59 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722160 OK ( 0.45 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219995 OK ( 1.41 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455303 OK ( 0.33 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101305 OK ( 0.53 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618411 OK ( 0.41 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020459837 OK ( 1.23 sec) UO2-2x2x2-cascade-1.inp -77.223324648003697 OK ( 3.04 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455303 OK ( 0.33 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043114766 OK ( 0.44 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089610 OK ( 0.32 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549252 OK ( 0.29 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266364 OK ( 0.44 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972895 OK ( 0.30 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232766 OK ( 0.32 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377169 OK ( 0.42 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543729 OK ( 0.34 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549252 OK ( 0.34 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915493 OK ( 0.46 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499316 OK ( 0.38 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070552 OK ( 0.44 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774069074 OK ( 0.27 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070623 OK ( 0.38 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827853839 OK ( 0.85 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827847373 OK ( 0.26 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827854720 OK ( 0.31 sec) UO2-4x4x4-fixd.inp -619.588154772236976 OK ( 0.74 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 1.44 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 1.30 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 1.44 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 1.06 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-7-2 (66 of 230) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-ps-implicit-1-1 (76 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681176E+03 OK ( 4.36 sec) O2-UKS-NMR-2.inp 0.681849E+03 OK ( 4.59 sec) O2-UKS-NMR-3.inp 0.681222E+03 OK ( 4.23 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 1.97 sec) O2-UKS-NMR-5.inp 0.681849E+03 OK ( 4.58 sec) O2-UKS-NMR-6.inp 0.681849E+03 OK ( 4.69 sec) O2-UKS-NMR-7.inp 0.681231E+03 OK ( 4.46 sec) O2-UKS-NMR-8.inp 0.681849E+03 OK ( 4.56 sec) O2-UKS-NMR-9.inp 0.681222E+03 OK ( 4.25 sec) O2-UKS-NMR-10.inp 0.681231E+03 OK ( 4.58 sec) O2-UKS-NMR-11.inp 0.681849E+03 OK ( 4.67 sec) O2-UKS-NMR-12.inp 0.681093E+03 OK ( 4.66 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-nmr-uks-1 (67 of 230) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-pao-4 (77 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.056222251244012 OK ( 12.91 sec) RI_MP2_H2O_MME.inp -17.054236985398070 OK ( 2.53 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399834379 OK ( 4.72 sec) RI_MP2_CH3.inp -7.285019528815983 OK ( 15.88 sec) opt_basis_O_ext_init.inp -0.09704622646044 OK ( 7.46 sec) opt_basis_O_auto_gen.inp -0.09700205331943 OK ( 7.79 sec) opt_basis_O_num_func.inp -0.09706603645312 OK ( 7.03 sec) RI_MP2_CH3_auto.inp -7.284947608511010 OK ( 16.63 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-ri-mp2 (61 of 230) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-pod (78 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.49 sec) mol.inp -0.713831957463E+02 OK ( 16.70 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.22 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.21 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.06 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.06 sec) water_3_fdbg.inp -348.94150458005089 OK ( 1.25 sec) water_3_fdbg_inv.inp -352.12828908277061 OK ( 1.45 sec) water_3_full.inp -12.8190719912 OK ( 0.76 sec) water_3_full_num.inp -12.8190719693 OK ( 0.79 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 3.28 sec) water_3_walls.inp -0.127764135533E+02 OK ( 3.34 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 3.29 sec) zwitt.inp -0.336338875788E+02 OK ( 2.99 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 5.89 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 6.62 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 6.36 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 8.11 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QMMM/SE/regtest (65 of 230) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-5 (79 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504308908 OK ( 2.68 sec) H2O-trunc-auto.inp -75.99943504308908 OK ( 2.82 sec) H2O-coul-0.inp -76.02314790927001 OK ( 2.02 sec) H2O-trunc-auto-md.inp -0.752385976555E+02 OK ( 3.65 sec) CH3-trunc-auto.inp -39.13005530686192 OK ( 3.25 sec) CH3-trunc-1.inp -39.36116309710832 OK ( 4.39 sec) CH3-trunc-auto-md.inp -0.387264301986E+02 OK ( 7.42 sec) CH3-coul-0.inp -39.39910229689039 OK ( 3.77 sec) h2o-respa.inp -76.02310918723025 OK ( 18.93 sec) h2o-respa_restart.inp -76.02267217094436 OK ( 13.06 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-hfx-periodic (68 of 230) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-nmr-1 (80 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-gapw-4 CO.inp -111.98853660284647 OK ( 1.01 sec) CO_xastpxfh.inp -92.34078808085911 OK ( 2.66 sec) CO_xastpxfh_locall.inp -92.76703520816179 OK ( 3.39 sec) CO_xastpxfh_150Ry.inp -92.84739365620344 OK ( 4.04 sec) CO_xastpxfh_pdos.inp -92.34078808085911 OK ( 3.29 sec) H2O_gpw.inp -17.10774257571087 OK ( 3.17 sec) Ne-BP.inp -128.04346037104270 OK ( 4.28 sec) H2O_gpw_full_gapw.inp -17.10774257571087 OK ( 3.45 sec) H2O_Onopaw.inp -17.10774257571087 OK ( 3.23 sec) H2O_allnopaw.inp -16.14000416605773 OK ( 25.38 sec) H2O_Hnopaw_pp.inp -14.67461511723034 OK ( 0.57 sec) H_hf_gapw_forcepaw.inp -0.42427650604851 OK ( 1.29 sec) H_hf_gapw_nopaw.inp -0.42419312869540 OK ( 1.37 sec) H_hf_gapw_nopaw_full.inp -0.42419312869540 OK ( 1.39 sec) H2O_Onopaw_gop.inp -17.10699808931102 OK ( 2.78 sec) Fe.inp -1169.32261586005711 OK ( 0.83 sec) H2O_constant_extpot_GAPW.inp -17.15693243216085 OK ( 3.58 sec) H2O_uniform_efield_GAPW.inp -17.15696477358624 OK ( 4.88 sec) O2_xas_beta_spin.inp -20.79715367779689 OK ( 6.44 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-gapw-4 (64 of 230) done in 84.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 1.61 sec) CH4-PBE0_TC.inp -7.94392207396108 OK ( 5.59 sec) CH3-PBE0_TC.inp -7.34351803812915 OK ( 6.22 sec) CH3-PBE0_TC_LRC.inp -7.35848767040136 OK ( 10.14 sec) CH4-PBE0_TC_LRC.inp -7.96099821194793 OK ( 7.85 sec) farming-1.inp - OK ( 11.32 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853744 OK ( 1.49 sec) Ne-periodic-shortrange.inp -772.98184640121053 OK ( 10.08 sec) wB97X-V.inp -1.11098988553667 OK ( 2.89 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-hybrid-4 (69 of 230) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-almo-1 (82 of 230) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-ot-2 (81 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488257905 OK ( 2.03 sec) ZrF2-PM6.inp -986.05934590962397 OK ( 0.58 sec) Hg_cat.inp -17.60873200000000 OK ( 0.14 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.04 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.04 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.04 sec) Fe2.inp -841.18110698088162 OK ( 0.25 sec) FeC.inp -545.05816363206623 OK ( 0.20 sec) FeH_1cat.inp -427.83088810217691 OK ( 0.23 sec) FeH_7cat.inp -144.32569270051405 OK ( 0.17 sec) FeH_8cat.inp -46.77363824958214 OK ( 0.31 sec) FeH_9cat.inp 11798.83943644449937 OK ( 0.05 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968341988 OK ( 1.90 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488257905 OK ( 2.11 sec) CH3Cl2.inp -675.24590158166961 OK ( 1.23 sec) c2h5cl.inp -567.95662868872762 OK ( 9.41 sec) sio2.inp -655.26147156432000 OK ( 3.05 sec) stp1.inp -1789.84713338782421 OK ( 0.17 sec) stp2.inp -1866.80999960502481 OK ( 0.23 sec) stp3.inp -1830.57737362865964 OK ( 0.22 sec) stp4.inp -1855.59205973407825 OK ( 0.19 sec) stp6.inp -1789.84713338782421 OK ( 0.16 sec) scan_zn_1w_cp2k.inp -282.31129947389377 OK ( 1.72 sec) zn_1w_debug.inp -329.29454943604850 OK ( 8.62 sec) H2O-32.inp -10178.11028409535720 OK ( 3.31 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983702 OK ( 0.27 sec) 2h2o_disp1.inp -649.05174548613331 OK ( 0.18 sec) 2h2o_disp2.inp -649.05174548613331 OK ( 0.20 sec) 2h2o_disp3.inp -649.14047694570991 OK ( 0.34 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/SE/regtest-2-2 (74 of 230) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-1-4 (83 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-ot-1 H2O.inp -17.13993164015296 OK ( 0.97 sec) H2O-print.inp -17.13993164015296 OK ( 2.16 sec) H2O-OT-1.inp -17.13993288493196 OK ( 1.35 sec) H2O-OT-2.inp -17.13993271168200 OK ( 1.18 sec) H2O-OT-3.inp -17.14010565282571 OK ( 4.01 sec) H2O-OT-4.inp -17.13983663781246 OK ( 0.66 sec) H2O-OT-5.inp -17.14028119979577 OK ( 0.43 sec) H2O-OT-6.inp -17.14023441029540 OK ( 2.04 sec) H2-1.inp -0.81434928939899 OK ( 1.75 sec) H2-2.inp -0.80551808334131 OK ( 1.18 sec) H2-3.inp -0.81893458480553 OK ( 1.65 sec) Ar-14.inp -20.95260103651669 OK ( 0.30 sec) Ar-15.inp -20.94915328744607 OK ( 0.42 sec) Ar-16.inp -20.95260103651669 OK ( 0.28 sec) Ar-17.inp -20.94915310647950 OK ( 0.32 sec) Ar-18.inp -20.95260103651669 OK ( 0.28 sec) Ar-19.inp -20.94915329489060 OK ( 0.37 sec) Ar-20.inp -20.95260103651669 OK ( 0.28 sec) Ar-21.inp -20.94915329581315 OK ( 0.34 sec) H2O-7.inp -16.61131961071484 OK ( 0.39 sec) H2O-8.inp -16.81098451961667 OK ( 1.34 sec) H2O-9.inp -16.81101026300524 OK ( 0.84 sec) H2O-10.inp -16.81101154562742 OK ( 0.92 sec) H2O-OT-ASPC-1.inp -17.13993294716193 OK ( 2.05 sec) H2O-OT-ASPC-2.inp -17.13994191007612 OK ( 1.60 sec) H2O-OT-ASPC-3.inp -17.13994199188287 OK ( 2.25 sec) H2O-OT-ASPC-4.inp -17.13994198373076 OK ( 2.12 sec) H2O-OT-ASPC-5.inp -17.13993068757256 OK ( 1.19 sec) H2O-OT-ASPC-6.inp -17.13941008471578 OK ( 1.06 sec) H2O-bs_input.inp -17.13993294311382 OK ( 1.05 sec) H2O-broyden-1.inp -17.16150836007329 OK ( 2.30 sec) H2O-broyden-2.inp -17.16049547957350 OK ( 2.46 sec) H2O-inverse_up.inp -17.14017488226969 OK ( 1.74 sec) H2O-magnetic.inp 0.00000000 OK ( 0.81 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-ot-1 (72 of 230) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/SE/regtest-3-4 (84 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-embed H2O_H2_pbe.inp -18.324584645470797 OK ( 13.03 sec) H2O_H2_pbe_mp2.inp -18.317851246998639 OK ( 16.43 sec) H2O_H2_pbe_rpa_restart.inp -18.361086670575439 OK ( 6.28 sec) H4_H8_pbe_pbe0_const_pot.inp -3.973429059095478 OK ( 63.64 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711942 OK ( 7.14 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558239 OK ( 7.41 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244862 OK ( 14.04 sec) H2O_H2_pbe_grid.inp -18.324651451135086 OK ( 12.83 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387302 OK ( 6.08 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378223 OK ( 5.85 sec) H_H_given_embed.inp -0.490806789474793 OK ( 2.01 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-embed (54 of 230) done in 159.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-mp2-3 (85 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 1.97 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 1.18 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 2.08 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 1.84 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 1.64 sec) no-gapw-1.inp 0.239535E+04 OK ( 4.25 sec) no-gapw-2.inp 0.134947E+05 OK ( 2.09 sec) no-gapw-3.inp 0.135134E+05 OK ( 2.56 sec) no-gapw-4.inp 0.329468E+03 OK ( 3.75 sec) no-gapw-5.inp 0.163574E+05 OK ( 1.53 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 1.97 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 2.03 sec) no-gapw-1-distributed.inp 0.239542E+04 OK ( 4.40 sec) no-gapw-1-replicated.inp 0.239542E+04 OK ( 4.30 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 1.99 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 1.64 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 1.30 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 0.83 sec) no-gapw-gpw-1.inp 0.162123E+04 OK ( 1.09 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.41 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 2.65 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 2.61 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-nmr-6 (71 of 230) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-sccs-2 (86 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869650020283 OK ( 4.07 sec) almo-no-deloc.inp -137.557304848864703 OK ( 3.54 sec) s-almo-no-deloc.inp -376.100811006941171 OK ( 7.55 sec) FH-chain.inp -98.108319996674169 OK ( 4.69 sec) ion-pair.inp -115.006279649268564 OK ( 41.55 sec) LiF.inp -127.539319485645066 OK ( 15.43 sec) zero-electron-frag.inp -98.728605260045384 OK ( 7.57 sec) matrix-iterate.inp -127.379124535900132 OK ( 19.01 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-almo-2 (62 of 230) done in 106.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-dm-ls-scf-3 (87 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414229 OK ( 0.82 sec) H2O-gapw-all.inp -75.88129901176885 OK ( 1.09 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.44 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.47 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.43 sec) H2O-gapwxc-gth.inp -17.16421780562285 OK ( 1.78 sec) H2S-gapw.inp -11.26886317834019 OK ( 0.70 sec) HF_gapw_all_LB.inp -98.78814781395627 OK ( 0.90 sec) OF_gapw_all_lsd_LB.inp -174.10093735008428 OK ( 2.32 sec) H-gapw-all.inp -0.49303180665614 OK ( 0.47 sec) He2-all.inp -5.00398521082525 OK ( 0.68 sec) He2-all-md.inp -5.02915069972352 OK ( 2.99 sec) H2O-gapw-gth-pvh.inp -17.16034506414229 OK ( 0.84 sec) H2O-gapw-all_noortho.inp -75.88145710711657 OK ( 2.13 sec) H2O-gapw-all_localize_noortho.inp 7.0317611595 OK ( 0.67 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 0.70 sec) Be_GAPW.inp -14.78558413889319 OK ( 0.46 sec) Na_atom.inp -154.80563563671942 OK ( 3.88 sec) h2o_dist.inp -17.10541211310465 OK ( 2.07 sec) H2S-gapw-gop.inp -11.25667348915814 OK ( 1.77 sec) H2S-gapw-ot.inp -11.03318649902654 OK ( 0.74 sec) H2S-gapw-gop-ot.inp -11.25777225793911 OK ( 1.94 sec) xrd.inp - OK ( 1.23 sec) HF_gapw_TPSS.inp -100.48458714821416 OK ( 27.33 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-gapw (70 of 230) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-hole-funct (88 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QMMM/QS/regtest-cdft HeH-water-noconstraint.inp -2.95332848940727 OK ( 6.15 sec) HeH-water-cdft-state-1.inp - OK ( 12.29 sec) HeH-water-cdft-state-2.inp - OK ( 9.46 sec) HeH-water-mixed-cdft-1.inp 0.318940758387 OK ( 4.08 sec) HeH-water-mixed-cdft-2.inp 0.318940758387 OK ( 5.37 sec) HeH-water-mixed-cdft-3.inp -2.564762047996957 OK ( 10.38 sec) HeH-water-mixed-cdft-4.inp -2.564762048028194 OK ( 14.75 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QMMM/QS/regtest-cdft (73 of 230) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/MC/regtest (89 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049549368 OK ( 14.56 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-sccs-2 (86 of 230) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/SE/regtest-3-2 (90 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725219203 OK ( 8.05 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726265455 OK ( 8.63 sec) Ar_mixed_cuboidal.inp -21.07447022551263 OK ( 14.98 sec) Ar_mixed_cylindrical.inp -21.07447169543872 OK ( 15.74 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467435 OK ( 2.14 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467396 OK ( 1.99 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550540 OK ( 4.81 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-ps-implicit-1-1 (76 of 230) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-bs (91 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005094 OK ( 6.05 sec) H2_dist_0.9_pao.inp -1.153696829898657 OK ( 6.34 sec) H2_dist_1.2_pao.inp -1.105593015894208 OK ( 5.13 sec) H2_dist_0.9_GP.inp -1.153605590907258 OK ( 0.64 sec) H2_dist_0.9_NN.inp -1.153602373740607 OK ( 3.33 sec) H2_dist_0.9_LAZY.inp -1.153510619361459 OK ( 0.65 sec) H2_GP_pot_checkforces.inp - OK ( 4.90 sec) H2_GP_overlap_checkforces.inp - OK ( 4.41 sec) H2_GP_r12_checkforces.inp - OK ( 5.02 sec) H2_LAZY_checkforces.inp - OK ( 4.93 sec) H2_NN_r12_checkforces.inp - OK ( 7.07 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-pao-4 (77 of 230) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-dft-filtermat (92 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 11.85 sec) JAC_us.inp -0.123302841454E+03 OK ( 11.80 sec) JAC_gen.inp -0.125331681881E+03 OK ( 12.67 sec) arginine.inp 0.109450724368E+00 OK ( 0.26 sec) arginine0.inp 0.115267385339E+00 OK ( 0.23 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.21 sec) water_reord.inp 0.183700943310E-02 OK ( 1.11 sec) phenobenz.inp 0.218738848255E+00 OK ( 0.31 sec) liquid.inp -0.857747949868E+02 OK ( 1.18 sec) wat125.inp -0.201482786158E+01 OK ( 0.43 sec) wat125_Tanneal.inp 125.767 OK ( 0.42 sec) wat125_Tanneal_restart.inp 443.013 OK ( 0.38 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 0.60 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.09 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.07 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.29 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 0.76 sec) acn-2.inp - OK ( 0.96 sec) H2OFe-5_75-2.inp - OK ( 0.32 sec) I3.inp 0.130398739829E+02 OK ( 0.20 sec) water_tip4p.inp -0.111390529409E-01 OK ( 0.83 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-5 (79 of 230) done in 52.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 2.16 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 1.88 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 2.38 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 2.14 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 1.93 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 2.29 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 2.38 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 2.13 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 2.43 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 2.31 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 2.37 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 2.42 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 2.28 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 2.26 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 8.44 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-nmr-1 (80 of 230) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-gpw-7 (94 of 230) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-nmr-4 (93 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-ot-2 N3-1.inp -29.59821176173593 OK ( 0.38 sec) N3-2.inp -29.65932125330218 OK ( 1.61 sec) N3-3.inp -29.49104040650484 OK ( 1.93 sec) N3-4.inp -29.21393266865553 OK ( 1.93 sec) N3-5.inp -29.50636857442721 OK ( 4.12 sec) N3-6.inp -29.47155900756886 OK ( 1.91 sec) N3-7.inp -29.34245996486025 OK ( 2.96 sec) N3-8.inp -27.49588880555951 OK ( 1.97 sec) N3-9.inp -29.51855278659014 OK ( 1.72 sec) N3-10.inp -29.76885496572907 OK ( 1.19 sec) H2O-sic-ad-1.inp -16.09479367270049 OK ( 0.57 sec) H2O-sic-ad-2.inp -16.19211475612093 OK ( 0.70 sec) H-1.inp -0.48747822927141 OK ( 0.29 sec) H-2.inp -0.48747588716606 OK ( 0.26 sec) H2O-1.inp -15.42239209734362 OK ( 0.28 sec) H2O.inp -17.16150637178054 OK ( 1.25 sec) H2O-dist-1.inp -34.28553811387660 OK ( 0.65 sec) H2O-dist-2.inp -34.28553811387660 OK ( 0.64 sec) H2O-dist-3.inp -34.28553811387659 OK ( 0.69 sec) H2O-dist-4.inp -34.28553811387660 OK ( 0.67 sec) H2O-dist-8.inp -33.47012389900206 OK ( 0.25 sec) H2_trip.inp -0.71619563505490 OK ( 0.65 sec) C-sic-1.inp -5.25260234791202 OK ( 1.37 sec) C-sic-2.inp -5.28420620593538 OK ( 0.88 sec) C_ot.inp -5.33746454516252 OK ( 0.48 sec) C_fermi.inp -5.34109284627939 OK ( 0.41 sec) Al_fermi.inp -8.17296838750618 OK ( 2.83 sec) H2O-plan-2.inp - OK ( 1.26 sec) H2O-plan-3.inp - OK ( 1.77 sec) H2O-broy.inp -15.92280592861561 OK ( 0.51 sec) H2O-dist-17.inp -33.47012389900206 OK ( 0.24 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-ot-2 (81 of 230) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-pol (95 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-almo-1 almo-x.inp -137.653122944372711 OK ( 2.99 sec) almo-guess.inp -137.653042893429301 OK ( 7.51 sec) almo-scf.inp -137.652214083892915 OK ( 8.25 sec) almo-d.inp -85.963944793506982 OK ( 15.38 sec) almo-fullx.inp -137.653899517611279 OK ( 3.81 sec) almo-fullx-then-scf.inp -137.653043387711080 OK ( 6.15 sec) almo-then-wannier.inp -137.653091046075303 OK ( 3.92 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-almo-1 (82 of 230) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-6 (96 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668912186 OK ( 5.31 sec) Al2O3.inp -202.455703790501502 OK ( 3.26 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 2.96 sec) Co_complex.inp -134.129933982389957 OK ( 1.33 sec) N3_rp_md.inp -270.165560049582268 OK ( 8.49 sec) N3_dp_md.inp -270.165693708853041 OK ( 8.46 sec) N3_rp_dp_md.inp -270.165612978418778 OK ( 8.82 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/SE/regtest-3-4 (84 of 230) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-ps-implicit-1-2 (97 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-gapw-1 CO.inp -110.24233125204731 OK ( 0.56 sec) CO_xastphh.inp -100.25171072119271 OK ( 1.09 sec) CO_xastphh_r.inp -90.51322995242282 OK ( 2.09 sec) CO_xastpfh.inp -79.09997117400192 OK ( 2.96 sec) CH3SH_xastpfh_overlap.inp -430.51912534155252 OK ( 19.73 sec) CH3SH_xastpfh_list.inp -430.51907934798311 OK ( 5.67 sec) c8_pmix_gapw_all.inp -302.63376739633395 OK ( 7.63 sec) c8_pmix_gapw_all_xashh.inp -297.77088288762423 OK ( 5.97 sec) c8_broy_gapw_all.inp -303.76231051465709 OK ( 1.73 sec) c8_broy_gapw_all_xashh.inp -296.95066303780561 OK ( 14.90 sec) CO_xastpfh_gsot.inp -79.09997113686433 OK ( 3.61 sec) CO_xastpflex.inp -104.77564814885527 OK ( 11.87 sec) CO_xastpflex_c0.3l0.7.inp -96.35063078626719 OK ( 1.68 sec) CO_xastpflex_c0.3.inp -96.24333752602432 OK ( 1.79 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-gapw-1 (75 of 230) done in 87.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931203 OK ( 4.83 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832284 OK ( 5.25 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710761746 OK ( 1.04 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850055922 OK ( 0.95 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290239783 OK ( 0.33 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605755920 OK ( 1.93 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854821470 OK ( 0.99 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307833589 OK ( 5.82 sec) CH_GV09_1.0.inp -4.43307760778554 OK ( 9.49 sec) H2O_GV09_1.0.inp -13.36025091212390 OK ( 10.97 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-hole-funct (88 of 230) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-dft-vdw-corr-2 (99 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Pimd h2o_pint_fist_nose.inp 1.0721132870718063E-002 OK ( 0.12 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629477E-002 OK ( 0.12 sec) h2o_pint_qs_nve.inp -17.137404051108685 OK ( 6.35 sec) h2o_pint_qs_nose.inp -17.129537082523946 OK ( 6.72 sec) h2o_pint_qs_nose_restart.inp -17.129536881299494 OK ( 6.93 sec) h2o_pint_exact_harm.inp 2.8526159182178231E-003 OK ( 0.15 sec) h2o_pint_rpmd.inp 1.1503487725277910E-002 OK ( 0.14 sec) he32_only.inp -6.8432379611995943E-005 OK ( 44.91 sec) he32_only_restart.inp -6.9355037438372297E-005 OK ( 44.65 sec) water-in-helium.inp 1.0717546824070511E-003 OK ( 44.70 sec) water-in-helium-restart.inp 1.0716120146125518E-003 OK ( 42.98 sec) water-in-helium-lastforce.inp 1.0708166830830485E-003 OK ( 45.43 sec) water-micro-helium.inp 1.0713489620190466E-003 OK ( 38.28 sec) water-micro-helium-therminit.inp 1.0713749938279483E-003 OK ( 37.84 sec) w512_pint_nose.inp 9.5780711530210283 OK ( 2.06 sec) w512_pint_gle.inp -3.5646497002020769 OK ( 3.10 sec) w512_pint_pile.inp 0.86626194213382846 OK ( 3.74 sec) w512_pint_piglet.inp 74.121568533146259 OK ( 26.84 sec) w512_pint_qtb_fp0.inp 0.74500234403961230 OK ( 4.49 sec) w512_pint_qtb_fp1.inp 0.69230596409895639 OK ( 4.94 sec) w512_pint_qtb_fp1-1.restart 1.2482810107205751 OK ( 5.67 sec) centroid_velocity_init.inp 0.32999751991202314 OK ( 0.40 sec) he32_density.inp -6.8432379611995943E-005 OK ( 6.51 sec) he32_only_worm.inp -7.4218580526706133E-005 OK ( 23.54 sec) he32_only_worm_restart.inp -7.4132839644739615E-005 OK ( 9.37 sec) water-in-helium-worm.inp -4.2331644539131863E-004 OK ( 23.51 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Pimd (7 of 230) done in 493.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-sparsity (100 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200879603 OK ( 7.37 sec) CH3_GPW.inp -7.299676735081932 OK ( 40.55 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-mp2-3 (85 of 230) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-admm-2 (101 of 230) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/SE/regtest-2-1 (98 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 1.03 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818486 OK ( 3.12 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106016 OK ( 2.10 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 1.78 sec) multipole_dipole.dbg_f_real.inp -0.386351982869722 OK ( 0.63 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345726 OK ( 3.27 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 1.96 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 2.87 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621530 OK ( 3.86 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.42 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.24 sec) multipole_ch_dip.dbg_st.inp 0.0000000140 OK ( 2.04 sec) multipole_ch_dip_qu.dbg_st.inp 0.0000000362 OK ( 1.24 sec) multipole_ch_qu.dbg_st.inp 0.0000000514 OK ( 1.15 sec) multipole_charge.dbg_st.inp 0.0000000017 OK ( 0.31 sec) multipole_dip_qu.dbg_st.inp 0.0000000326 OK ( 1.26 sec) multipole_dipole.dbg_st.inp 0.0000000107 OK ( 2.08 sec) multipole_quadrupole.dbg_st.inp 0.0000000579 OK ( 2.47 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 0.83 sec) water_charge_array.inp -0.396436748361E-03 OK ( 0.84 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 0.65 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 0.65 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 1.02 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 1.06 sec) argon_atprop.inp -0.211229963864E+00 OK ( 1.65 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 1.41 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 3.58 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-1-4 (83 of 230) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-double-hybrid-2 (102 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508775777439 OK ( 0.34 sec) H2O-32-dftb-ls-8.inp -65.156509060772095 OK ( 0.35 sec) H2O-32-dftb-trs4-dyn.inp -32.574186155822062 OK ( 0.27 sec) H2_curvy-1.inp -27.808687287777154 OK ( 1.79 sec) H2_curvy-2.inp -27.808687287777154 OK ( 4.90 sec) H2_curvy-3.inp -27.808687287777154 OK ( 1.79 sec) H2O-chebyshev-01.inp -32.574187310759356 OK ( 1.00 sec) H2O-ewindow-01.inp -17.178459065018259 OK ( 7.67 sec) H2O-dft-ecube.inp -51.496123150109305 OK ( 5.07 sec) H2O-dipole.inp 0.48621123 OK ( 3.72 sec) H2O-restart-write.inp -51.496123150109305 OK ( 3.47 sec) H2O-restart-read.inp -51.496123419140417 OK ( 1.58 sec) H2O-restart-read-curvy.inp -51.496124074415775 OK ( 2.14 sec) H2O-curvy-prop.inp -17.163926787927792 OK ( 3.72 sec) H2O-dftb-tc2-1.inp -65.156509362226586 OK ( 0.29 sec) H2O-dftb-tc2-2.inp -65.156509357288655 OK ( 0.31 sec) ch4_DIIS-TRS4.inp -7.995026750654065 OK ( 0.74 sec) cho_DIIS-TRS4.inp -22.137028020221663 OK ( 1.21 sec) C_TRS4.inp -5.308587693724441 OK ( 4.53 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-dm-ls-scf-3 (87 of 230) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/SE/regtest (103 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.03 sec) O2.inp -23.350344185743417 OK ( 2.13 sec) H2O-3.inp -23.374149178307533 OK ( 6.44 sec) N3-rp_colvar.inp -270.215634431174863 OK ( 7.84 sec) Periclase.inp -44.998481897028341 OK ( 2.46 sec) Periclase_2.inp -42.823082221814275 OK ( 5.13 sec) H2O-MNDO-KDSOd.inp -351.37908064005410 OK ( 2.27 sec) LM-KSDO.inp -5270.28169316256208 OK ( 3.58 sec) LM-KSDO-D.inp -5270.37710158089249 OK ( 5.64 sec) SiO2.inp -2190.75485580867962 OK ( 8.15 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/SE/regtest-3-2 (90 of 230) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-dm-ls-scf-1 (104 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 0.79 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 2.18 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 2.04 sec) o2-gapw-uks-1.inp 0.754484E+03 OK ( 5.12 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 0.70 sec) c2h2_list-1.inp 0.287950E+03 OK ( 2.79 sec) no_list-1.inp 0.105739E+04 OK ( 4.22 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 3.68 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 5.11 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 2.34 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 1.39 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 1.95 sec) o2-gapw-uks-restart-1.inp 0.754484E+03 OK ( 5.34 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-nmr-4 (93 of 230) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-admm-dm (105 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833281277 OK ( 9.01 sec) cu2cl6_m3_std.inp -169.43148291241226 OK ( 9.02 sec) cu2cl6_m1_clp6cud9.inp -183.98920658853859 OK ( 8.98 sec) cu2cl6_m3_clp6cud9.inp -183.76051966163459 OK ( 9.09 sec) o2.inp -31.67129696553729 OK ( 11.21 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-bs (91 of 230) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-md-extrap (106 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 2.24 sec) MC_QS_restart.inp -51.34909000 OK ( 2.75 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 2.95 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 2.77 sec) GEMC_swap_box1.inp 0.55872200 OK ( 4.62 sec) canonical.inp 0.55333815 OK ( 0.17 sec) canonical_bias.inp 0.38566238 OK ( 0.45 sec) virial.inp -.723498E+03 OK ( 0.78 sec) hmc.inp -2.49775342 OK ( 11.03 sec) MC_QS_cluster.inp -123.50714373337514 OK ( 31.42 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/MC/regtest (89 of 230) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-double-hybrid-3 (107 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216396157 OK ( 4.40 sec) si8_broy_kry.inp -31.06534449665175 OK ( 6.80 sec) si8_broy_kry_r.inp -31.06537126804439 OK ( 14.08 sec) H2O-meta-mindisp.inp -0.171442928644E+02 OK ( 3.57 sec) H2O-meta-mindisp2.inp -0.171500041399E+02 OK ( 4.12 sec) si8_broy_lsd.inp -31.14863007675918 OK ( 7.84 sec) md-01.inp -0.116386167908E+01 OK ( 5.90 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-gpw-7 (94 of 230) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-ps-implicit-2-3 (108 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641272723 OK ( 10.67 sec) Si_bulk8-2.inp -31.297821641272723 OK ( 10.38 sec) Si_bulk8-3.inp -31.297821641279086 OK ( 10.07 sec) Si_bulk8-4.inp -31.297821641272819 OK ( 9.78 sec) Si_bulk8-5.inp -31.297821642941265 OK ( 10.15 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-dft-filtermat (92 of 230) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-gpw-2-2 (109 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587646 OK ( 1.08 sec) Ar-ref-2.inp -42.09263109461560 OK ( 1.27 sec) Ar-ref-3.inp -42.11488990470013 OK ( 7.84 sec) Ar-ref-4.inp -42.28547136845906 OK ( 10.30 sec) Ar-ref-5.inp -42.11488990470006 OK ( 2.78 sec) Ar-ref-6.inp -42.28547136845761 OK ( 3.55 sec) Ar-ref-7.inp -42.28547136845761 OK ( 3.31 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-sparsity (100 of 230) done in 33.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 0.93 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 1.02 sec) JAC_distr.inp -0.123353543684E+03 OK ( 13.62 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.27 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.11 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 0.81 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.34 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 2.38 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.51 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.17 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.07 sec) ethene_colv1_g.inp 0.646562668346E-02 OK ( 0.51 sec) ethene_colv2_g.inp 0.176743868466E-01 OK ( 0.54 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 0.55 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 1.02 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 1.14 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 1.07 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 1.04 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 1.06 sec) cubane_15.inp 0.1143720633 OK ( 0.60 sec) cubane_0.inp 0.1143720633 OK ( 0.55 sec) cf_genpot_debug.inp - OK ( 0.25 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 1.71 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 1.15 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.44 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.07 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.07 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.07 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.38 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.34 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.30 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.30 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-6 (96 of 230) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-epr-1 (110 of 230) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-4 (111 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.10 sec) H2OandI-dangchang.inp -0.264972264736E+01 OK ( 15.72 sec) deca_cg.inp -0.710872118265617 OK ( 0.36 sec) deca_sc.inp -0.252779471272457 OK ( 0.70 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.05 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.08 sec) nacl_cg.inp -160.303854183954940 OK ( 1.95 sec) nacl_sc.inp -160.303854183864104 OK ( 4.05 sec) quartz_cg.inp 0.110910625643E+02 OK ( 13.18 sec) quartz_sc.inp 0.110910625668E+02 OK ( 12.55 sec) flibe.inp -0.117512040363E+01 OK ( 0.15 sec) fli_small1.inp 1.310083443876859 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-2019-02-13_11-30-03/tests/Fist/regtest-pol (95 of 230) done in 54.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797846 OK ( 8.45 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672150 OK ( 9.38 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822208634 OK ( 9.91 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230193 OK ( 1.82 sec) Ar_neumann.inp -21.07453252009279 OK ( 16.27 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-ps-implicit-1-2 (97 of 230) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-rma (113 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273352 OK ( 0.06 sec) c2h4.inp -311.78373390456761 OK ( 0.07 sec) ch2o.inp -475.58698781898659 OK ( 0.12 sec) ch4.inp -180.05471494670982 OK ( 0.06 sec) ch4-restart.inp -180.05471494670985 OK ( 0.04 sec) h2o.inp -348.56201315272011 OK ( 0.23 sec) h2o_lsd.inp -348.56201315083587 OK ( 0.30 sec) h2op.inp -325.35457974557693 OK ( 0.09 sec) hcn.inp -346.49686119222849 OK ( 0.06 sec) hf.inp -499.98506659307861 OK ( 0.21 sec) nh4.inp -256.98965446201584 OK ( 0.12 sec) st.inp -2068.33296097919128 OK ( 0.64 sec) ch4-ot.inp -180.05385433112988 OK ( 0.24 sec) h2o_lsd-ot.inp -348.56201309940212 OK ( 4.86 sec) O-ROKS.inp -316.09951999999998 OK ( 0.04 sec) O2-ROKS.inp -641.56947944509807 OK ( 0.31 sec) NO2-ROKS.inp -746.41195758854042 OK ( 0.27 sec) hf_z.inp -499.28113628477763 OK ( 0.28 sec) h2o_meta.inp -0.127588615393E+02 OK ( 2.35 sec) H2O-PDDG.inp -327.87747718063753 OK ( 0.07 sec) b2h6_pm6.inp -191.26932146375478 OK ( 0.25 sec) ch2o_pm6.inp -440.23051289700749 OK ( 0.21 sec) hcn_pm6.inp -314.52868313880822 OK ( 0.20 sec) md.inp -233.396761017515246 OK ( 2.24 sec) O2-ROKS-PM6.inp -580.14588779285589 OK ( 0.37 sec) hcl.inp -279.22122951626676 OK ( 4.07 sec) hcl_ot.inp -279.22471953335355 OK ( 10.54 sec) hcl_z.inp -279.21403016786417 OK ( 3.80 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/SE/regtest-2-1 (98 of 230) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-hybrid-3 (114 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 2.04 sec) dftd3_t5.inp -0.00012095226817 OK ( 2.10 sec) dftd3_t6.inp -84.2986351038 OK ( 3.91 sec) dftd3_t7.inp -84.2986244998 OK ( 3.84 sec) dftd3_t8.inp -0.00115782786021 OK ( 7.03 sec) dftd3_t9.inp -0.00115772641844 OK ( 2.55 sec) dftd3_t10.inp -0.00117296325816 OK ( 2.45 sec) dftd3_t11.inp -84.2986400085 OK ( 4.18 sec) dftd3_t12.inp -0.00117296325816 OK ( 2.36 sec) dftd3_t13.inp -0.00045037056834 OK ( 0.62 sec) dftd3_t14.inp -0.00022349123009 OK ( 0.67 sec) argon01.inp -85.04629442523235 OK ( 1.27 sec) argon02.inp -85.20827670475289 OK ( 1.20 sec) argon03.inp -84.84223598446832 OK ( 2.41 sec) argon04.inp -84.50690854766354 OK ( 1.23 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-dft-vdw-corr-2 (99 of 230) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-excl-R (115 of 230) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-3 (112 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/SE/regtest H2O-MNDO.inp -351.41062851273352 OK ( 0.06 sec) c2h4.inp -311.78373390456761 OK ( 0.07 sec) ch2o.inp -475.58698781898983 OK ( 0.12 sec) ch4.inp -180.05471494670982 OK ( 0.07 sec) ch4-restart.inp -180.05471494670985 OK ( 0.04 sec) h2o.inp -348.56201315271994 OK ( 0.19 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.31 sec) h2op.inp -325.35457974557693 OK ( 0.10 sec) hcn.inp -346.49686119222849 OK ( 0.07 sec) hf.inp -499.98506659307873 OK ( 0.21 sec) nh4.inp -256.98965446201566 OK ( 0.12 sec) st.inp -2068.33296098383653 OK ( 0.70 sec) ch4-ot.inp -180.05385433112988 OK ( 0.23 sec) h2o_lsd-ot.inp -348.56201309940212 OK ( 4.56 sec) O-ROKS.inp -316.09951999999998 OK ( 0.04 sec) O2-ROKS.inp -641.56947944509693 OK ( 0.32 sec) NO2-ROKS.inp -746.41195754911814 OK ( 0.31 sec) c2h4_rm1.inp -306.76506723638983 OK ( 0.08 sec) h2op_2.inp -329.25843415583972 OK ( 0.78 sec) h2po4.inp -2630.34613336641451 OK ( 2.91 sec) geom.inp -5484.98115383714867 OK ( 4.15 sec) b2h6_pm6.inp -191.26932146375498 OK ( 0.24 sec) ch2o_pm6.inp -440.23051289700624 OK ( 0.20 sec) hcn_pm6.inp -314.52868313880856 OK ( 0.21 sec) H2O-MNDOD.inp -351.41062850631823 OK ( 0.28 sec) hcl.inp -277.98253318495546 OK ( 0.14 sec) brcl.inp -421.70439235613509 OK ( 0.20 sec) sih_x.inp -96.26092844300443 OK ( 0.12 sec) sih_y.inp -96.26092844300446 OK ( 0.10 sec) tio.inp -349.24954119989440 OK ( 0.13 sec) tio_noheader.inp -349.24954119989440 OK ( 0.10 sec) H2O-MNDO-si.inp -351.41062850810096 OK ( 0.07 sec) H2O-MNDO-si-nc.inp -351.41062851273352 OK ( 0.06 sec) h2o_gks.inp -312.50238362395942 OK ( 0.07 sec) h2o_gks_p.inp -312.50255232279233 OK ( 0.96 sec) h2o_gks_e.inp -312.28506268669486 OK ( 1.11 sec) ice-ewald-mol.inp -2502.02061965270150 OK ( 0.46 sec) ice-ewald-nomol.inp -2502.02061965270241 OK ( 0.46 sec) ice-ewald-r_cut.inp -2502.01852258319150 OK ( 0.44 sec) dimer_atprop.inp -697.08211512092646 OK ( 0.92 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/SE/regtest (103 of 230) done in 34.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246289272 OK ( 6.51 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080372873 OK ( 7.69 sec) CH3-BP-CAUCHY.inp -7.36936246289272 OK ( 6.88 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080372873 OK ( 8.03 sec) CH4-BP-MO_DIAG.inp -8.07859057522359 OK ( 4.19 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522358 OK ( 4.28 sec) CH4-BP-NONE.inp -8.07630758920041 OK ( 4.15 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-admm-2 (101 of 230) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-excl-G (117 of 230) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QMMM/QS/regtest-3 (116 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596213058 OK ( 13.54 sec) hellium-pbe-4A.inp -4.96152027220165 OK ( 26.52 sec) hellium-pbe-5A.inp -4.96149931108270 OK ( 21.13 sec) ethylene-pbe-4A.inp -26.56120428551588 OK ( 16.39 sec) furane-pbe-4A.inp -80.83277822271393 OK ( 45.40 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-pod (78 of 230) done in 125.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/ATOM/regtest-2 (118 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055040978 OK ( 1.28 sec) H2-big-2.inp -27.808422055528318 OK ( 1.21 sec) H2-big-3.inp -27.808586398678798 OK ( 1.23 sec) H2-big-4.inp -27.808505168774467 OK ( 1.23 sec) H2-big-5.inp -18.233645147453231 OK ( 0.56 sec) H2-big-6.inp -18.233645147453231 OK ( 0.51 sec) H2-big-7.inp -27.808422055040975 OK ( 2.21 sec) H2-big-8.inp -27.808422055040978 OK ( 2.04 sec) H2-big-9.inp -27.808395635731383 OK ( 1.24 sec) H2-big-10.inp -27.861568317874180 OK ( 5.08 sec) H2-big-11.inp -27.861590312681439 OK ( 9.21 sec) H2-big-12.inp -27.808422055040978 OK ( 1.21 sec) H2O-32-se-ls-2.inp -91.844809918117335 OK ( 1.19 sec) H2-big-nimages.inp -27.808422055040975 OK ( 1.22 sec) H2O-32-dftb-ls-2.inp -32.574187310759356 OK ( 0.28 sec) H2O-32-dftb-ls-2-2.inp -32.566467831901434 OK ( 0.85 sec) H2O-32-dftb-ls-3.inp -65.156508574688985 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-dm-ls-scf-1 (104 of 230) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-lrigpw (119 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.407240364456470 OK ( 24.33 sec) H2O_DSD-BLYP.inp -76.445481876246447 OK ( 25.81 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-double-hybrid-2 (102 of 230) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-lrigpw-2 (120 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-md-extrap extrap-1.inp -34.29743948288419 OK ( 1.42 sec) extrap-2.inp -34.29743973262718 OK ( 1.70 sec) extrap-3.inp -34.29743973259248 OK ( 1.57 sec) extrap-4.inp -23.96820372058752 OK ( 1.65 sec) extrap-5.inp -34.29743973259248 OK ( 1.46 sec) extrap-6.inp -34.29743996643178 OK ( 1.43 sec) extrap-7.inp -24.76644638274744 OK ( 1.68 sec) extrap-8.inp -34.29743818524957 OK ( 1.18 sec) extrap-9.inp -34.29743969071016 OK ( 1.71 sec) extrap-10.inp -34.29743973259248 OK ( 1.47 sec) extrap-1-far.inp -34.03789137520976 OK ( 1.25 sec) extrap-2-far.inp -34.03789135561551 OK ( 1.21 sec) extrap-3-far.inp -34.03789135566761 OK ( 1.24 sec) extrap-4-far.inp -34.03789135566619 OK ( 1.28 sec) extrap-5-far.inp -34.03789135566761 OK ( 1.21 sec) extrap-6-far.inp -34.03789123925011 OK ( 1.35 sec) extrap-7-far.inp -34.03789133026801 OK ( 1.52 sec) extrap-8-far.inp -34.03789135566642 OK ( 1.20 sec) extrap-9-far.inp -34.03789156693512 OK ( 1.69 sec) extrap-10-far.inp -34.03789135566761 OK ( 1.29 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-md-extrap (106 of 230) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-admm-3 (121 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245524869 OK ( 7.41 sec) CH3-BP-NONE_DM.inp -7.36784986949224 OK ( 6.67 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787150455 OK ( 8.02 sec) CH4-BP-NONE_DM.inp -8.07630758920058 OK ( 4.10 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364426 OK ( 4.54 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448824624 OK ( 3.68 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554820 OK ( 5.00 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-admm-dm (105 of 230) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-cdft-3 (122 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674841406 OK ( 4.36 sec) H2O-meta.inp -17.16168353864559 OK ( 4.07 sec) H2O-meta_res0.inp -17.16173774136345 OK ( 1.92 sec) H2O-meta_res1.inp -17.16200759021178 OK ( 1.13 sec) H2O-meta_res2.inp -17.16019189138906 OK ( 2.62 sec) H2O-meta_res3.inp -17.16211383661781 OK ( 2.67 sec) H2O-tpss.inp -34.47564039699873 OK ( 2.05 sec) H2O-tpss_new.inp -34.47564039699873 OK ( 1.91 sec) farming.inp - OK ( 3.49 sec) H2O-meta_coord.inp -0.171568202244E+02 OK ( 4.44 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 2.60 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 2.61 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-gpw-2-2 (109 of 230) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-gw-cubic (123 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.12 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 0.61 sec) nh3-meta-ref.inp - OK ( 0.20 sec) nh3-meta-ref2.inp - OK ( 0.11 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 0.57 sec) ethene_colv0.inp 0.646389311110E-02 OK ( 0.53 sec) ethene_colv1.inp 0.646562668346E-02 OK ( 0.51 sec) ethene_colv1_npt.inp 0.171895688528E-02 OK ( 0.56 sec) ethene_colv2.inp 0.176743868466E-01 OK ( 0.55 sec) ethene_colv2_npt.inp 0.392783972531E-02 OK ( 0.54 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 0.68 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.07 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.23 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.22 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.19 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.22 sec) H2O-restraint_3x3.inp 0.769155421056E-03 OK ( 0.09 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.22 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.20 sec) loop.inp -0.110975214201E+01 OK ( 0.30 sec) pentadiene.inp 0.347129306923E-01 OK ( 0.17 sec) cyhex.inp 0.334467445119E-01 OK ( 0.18 sec) cycbut.inp 0.146699955633E+00 OK ( 0.19 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.07 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.06 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.07 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.07 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.09 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.12 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.20 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.13 sec) acn_respa.inp -0.161228239673E+00 OK ( 0.63 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.22 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.49 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.27 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.21 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.21 sec) ethene_colv1_growth.inp 0.124972876338E-01 OK ( 0.53 sec) ethene_colv1_growth_lim.inp 0.877162065646E-02 OK ( 0.58 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.17 sec) H2O-restraint_2r.inp 0.232271778519E-03 OK ( 0.11 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 0.60 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 0.63 sec) nh3-meta-walks_1r.inp 0.955868401521E-02 OK ( 0.61 sec) nh3-meta-walks_2r.inp 0.146633526494E-01 OK ( 0.55 sec) H2O-meta-combine.inp 0.103696287866E-02 OK ( 0.14 sec) lewis.inp -25.423499443424980 OK ( 0.55 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-4 (111 of 230) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-double-hybrid-1 (124 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-excl-R (115 of 230) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-mp2-4 (125 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134726 OK ( 28.33 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400041201 OK ( 13.14 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-ps-implicit-2-3 (108 of 230) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-sym-3 (126 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-excl-G (117 of 230) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-gpw-6-4 (127 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.11 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.19 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.12 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.35 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.11 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.19 sec) al2o3.inp -0.281494799779E+03 OK ( 0.64 sec) al2o3-res.inp -0.281518554272E+03 OK ( 1.86 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.31 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.32 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.35 sec) nh3_dist_npt.inp -0.612567549413E+00 OK ( 0.41 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.25 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.24 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.26 sec) cu_eam_3.inp -0.089118611086518 OK ( 2.54 sec) NaCl.inp -0.754271873807E+02 OK ( 0.46 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.39 sec) water_2_TS.inp -0.0007023080 OK ( 3.12 sec) water_2_TS_CG.inp -0.0034700359 OK ( 6.92 sec) argon.inp -0.0001787063 OK ( 2.37 sec) 2d_pot.inp -0.3565461593 OK ( 0.18 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.45 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.43 sec) ace_ala_nme-amber.inp -0.1257394724 OK ( 0.42 sec) agpt.inp -0.292077327941E+01 OK ( 0.52 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.10 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.03 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.05 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-3 (112 of 230) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/LIBTEST (128 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 6.39 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 9.39 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 8.47 sec) NO2-EPR-keys-1.inp -0.137161E-02 OK ( 5.94 sec) H2Om.inp -75.90112324269587 OK ( 7.82 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-epr-1 (110 of 230) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-5-vib (129 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.418610960210046 OK ( 25.55 sec) CH3_B2PLYP_allelec.inp -39.776989558291490 OK ( 24.45 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-double-hybrid-3 (107 of 230) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-hfx-stress (130 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-rma H2O-32-dftb-ls-2_mult.inp -32.574187310759356 OK ( 0.24 sec) H2O-32-dftb-ls-2.inp -32.574187310759356 OK ( 0.24 sec) H2O-OT-ASPC-1.inp -17.13993294716193 OK ( 2.13 sec) H2O-OT-ASPC-1_clusters.inp -17.13993294716196 OK ( 2.23 sec) H2-big-nimages.inp -27.808422055040975 OK ( 1.22 sec) H2-big-nimages_clusters.inp -27.808422055040978 OK ( 1.17 sec) H2O_grad_gpw.inp -17.082584774517130 OK ( 21.41 sec) OH-H2O-bsse.inp -0.112213 OK ( 5.32 sec) H2O-6.inp -17.14603641576945 OK ( 0.39 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-rma (113 of 230) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-admm-1 (131 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.24 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 ( 0.03 sec) He_4.inp -1.344280962964 OK ( 0.04 sec) He_5.inp -1.408879880907 OK ( 0.03 sec) F_1.inp -24.171954774816 OK ( 0.09 sec) F_2.inp -24.171954774816 OK ( 0.09 sec) F_3.inp -24.171954774816 OK ( 0.10 sec) F_4.inp -23.517790822115 OK ( 0.07 sec) F_5.inp -23.437623684262 OK ( 0.07 sec) U.inp -25598.253318868799 OK ( 4.49 sec) Ru.inp -15.9518066199 OK ( 2.67 sec) Ru_basis.inp -15.951806619855 OK ( 0.07 sec) Ru_conf.inp -15.9897774741 OK ( 5.00 sec) atom_1.inp -0.462506882641 OK ( 0.06 sec) atom_2.inp -0.356859139125 OK ( 0.06 sec) atom_3.inp -0.462506882641 OK ( 0.07 sec) atom_4.inp -0.146531730136 OK ( 0.07 sec) atom_5.inp -0.462506882641 OK ( 0.07 sec) atom_c1.inp -0.460470116001 OK ( 0.04 sec) atom_c2.inp -0.348633649362 OK ( 0.04 sec) atom_c3.inp -0.460470116001 OK ( 0.04 sec) atom_c4.inp -0.038182392054 OK ( 0.04 sec) atom_c5.inp -0.460470116001 OK ( 0.04 sec) slater_0.inp -2.847630187388 OK ( 0.02 sec) slater_1.inp -526.292493965897 OK ( 0.02 sec) slater_2.inp -24.243036046116 OK ( 0.36 sec) slater_3.inp -2.838751324071 OK ( 0.01 sec) slater_4.inp 8.063992740899 OK ( 0.04 sec) slater_5.inp 109583.1142107928 OK ( 0.04 sec) slater_6.inp 3762956.0627103387 OK ( 0.16 sec) slater_7.inp -2.8616551247 OK ( 0.61 sec) slater_8.inp -0.1875976021 OK ( 0.05 sec) slater_9.inp -525.7615443522 OK ( 0.19 sec) slater_10.inp -2.841058209720 OK ( 0.02 sec) Hg.inp -19601.624766751309 OK ( 2.83 sec) C.inp -37.799871796427 OK ( 0.28 sec) C_ADMM.inp -37.758721798835 OK ( 0.20 sec) C_tpss.inp -37.801438870459 OK ( 0.39 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/ATOM/regtest-2 (118 of 230) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-sym-4 (132 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166135156 OK ( 0.77 sec) C4H10-qmmm-gauss-1.inp -27.99615935895857 OK ( 0.51 sec) C4H10-qmmm-gauss-2.inp -14.5644203759 OK ( 0.71 sec) C4H10-qmmm-gauss-3.inp -16.28646466218862 OK ( 1.22 sec) C4H10-qmmm-gauss-4.inp -14.20640099629949 OK ( 1.24 sec) C4H10-qmmm-gauss-5.inp -14.20640099629946 OK ( 1.24 sec) C4H10-qmmm-gauss-6.inp -14.20640099629956 OK ( 1.26 sec) C4H10-qmmm-gauss-7.inp -14.93841856898766 OK ( 1.21 sec) C4H10-qmmm-gauss-9.inp -14.5593809075 OK ( 0.69 sec) C4H10-qmmm-gauss-10.inp -58.7819435512 OK ( 0.81 sec) C4H10-qmmm-gauss-11.inp -69.4186451941 OK ( 1.77 sec) C11H24-qmmm-gauss-0.inp -27.4305594837 OK ( 1.89 sec) sio2-qmmm-gauss-1.inp -487.25602647621122 OK ( 1.77 sec) sio2-qmmm-gauss-2.inp -487.31898447629834 OK ( 1.73 sec) sio2-qmmm-gauss-3.inp -488.02714101494621 OK ( 0.99 sec) constr.inp -28.2314151413 OK ( 3.47 sec) C4H10-qmmm-gauss-12.inp -14.20640099629958 OK ( 1.20 sec) constr_hb_mm.inp -30.72831524242568 OK ( 2.33 sec) constr_hb_qm.inp -30.55019251857186 OK ( 2.39 sec) water_3_dist.inp -0.171314409831E+02 OK ( 1.04 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QMMM/QS/regtest-3 (116 of 230) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-sym-2 (133 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223445 OK ( 6.72 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401915 OK ( 2.84 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312756 OK ( 2.88 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702232 OK ( 7.02 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245497598 OK ( 2.29 sec) Li-hybrid-MCY3.inp -7.46323602712966 OK ( 11.71 sec) Ne-hybrid-MCY3.inp -128.86159937472408 OK ( 3.50 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-hybrid-3 (114 of 230) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-gapw-3 (134 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-cdft-3 HeH-noconstraint.inp -3.01067446615063 OK ( 1.82 sec) HeH-cdft-state-1.inp 0.048406446047 OK ( 2.42 sec) HeH-cdft-state-2.inp 1.819391902440 OK ( 2.66 sec) HeH-mixed-cdft-1.inp 509.054275708506 OK ( 0.49 sec) HeH-mixed-cdft-2.inp 509.054275708506 OK ( 0.45 sec) HeH-mixed-cdft-3.inp 544.950180213203 OK ( 0.48 sec) HeH-mixed-cdft-11.inp 616.641603574087 OK ( 0.45 sec) HeH-mixed-cdft-4.inp -2.432588089626484 OK ( 0.70 sec) HeH-mixed-cdft-5.inp -2.432588089626484 OK ( 0.70 sec) HeH-mixed-cdft-6.inp -2.438344396867796 OK ( 2.35 sec) HeH-mixed-cdft-7.inp -2.438344396867796 OK ( 2.37 sec) HeH-mixed-cdft-12.inp -2.84548287253396 OK ( 0.43 sec) HeH-mixed-cdft-8.inp 509.054275708512 OK ( 0.64 sec) HeH-mixed-cdft-9.inp -2.432588089626459 OK ( 0.95 sec) HeH-mixed-cdft-10.inp -2.438344396867398 OK ( 3.37 sec) HeH-mixed-cdft-13.inp -2.84548287253389 OK ( 0.66 sec) HeH-mixed-cdft-14.inp -2.432588089626439 OK ( 1.03 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-cdft-3 (122 of 230) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-sym-5 (135 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.05 sec) c_27_CdSb.inp - OK ( 0.06 sec) c_27_Cementite.inp - OK ( 0.08 sec) c_27_CNCl.inp - OK ( 0.06 sec) c_27_Co2Si.inp - OK ( 0.08 sec) c_27_CrB.inp - OK ( 0.04 sec) c_27_Cu3Sb.inp - OK ( 0.06 sec) c_27_CuSbS2.inp - OK ( 0.09 sec) c_27_CuTe.inp - OK ( 0.04 sec) c_27_Fe2C.inp - OK ( 0.06 sec) c_27_FeB.inp - OK ( 0.05 sec) c_27_FeS2.inp - OK ( 0.06 sec) c_27_Ga3Pt5.inp - OK ( 0.06 sec) c_27_GeS.inp - OK ( 0.04 sec) c_27_gPu.inp - OK ( 0.04 sec) c_27_HgCl2.inp - OK ( 0.06 sec) c_27_I2.inp - OK ( 0.04 sec) c_27_KCNS.inp - OK ( 0.08 sec) c_27_MgB2C2.inp - OK ( 0.12 sec) c_27_MgB4.inp - OK ( 0.08 sec) c_27_MnP.inp - OK ( 0.07 sec) c_27_MoPt2.inp - OK ( 0.06 sec) c_27_PbCl2.inp - OK ( 0.05 sec) c_27_PtSn4.inp - OK ( 0.04 sec) c_27_ReSi2.inp - OK ( 0.05 sec) c_27_Sb2O3.inp - OK ( 0.07 sec) c_27_Sb2S3.inp - OK ( 0.08 sec) c_27_sGa.inp - OK ( 0.02 sec) c_27_SnS.inp - OK ( 0.05 sec) c_27_SSi2.inp - OK ( 0.06 sec) c_27_TiO2.inp - OK ( 0.08 sec) c_27_TiS2.inp - OK ( 0.07 sec) c_27_TlF.inp - OK ( 0.05 sec) c_28_aHg.inp - OK ( 0.03 sec) c_28_arsenic.inp - OK ( 0.03 sec) c_28_bPo.inp - OK ( 0.03 sec) c_28_CO.inp - OK ( 0.03 sec) c_28_corundum.inp - OK ( 0.06 sec) c_28_CoU.inp - OK ( 0.05 sec) c_28_CuPt.inp - OK ( 0.06 sec) c_28_Ga4Ni.inp - OK ( 0.08 sec) c_28_NH3.inp - OK ( 0.06 sec) c_28_NiSSb.inp - OK ( 0.09 sec) c_29_Al12W.inp - OK ( 0.07 sec) c_29_aN2.inp - OK ( 0.04 sec) c_29_BC8.inp - OK ( 0.04 sec) c_29_bixbyite.inp - OK ( 0.17 sec) c_29_SC16.inp - OK ( 0.08 sec) c_29_skutterudite.inp - OK ( 0.08 sec) c_2_aPu.inp - OK ( 0.06 sec) c_2_Cf.inp - OK ( 0.04 sec) c_2_P2I4.inp - OK ( 0.05 sec) c_31_aMn.inp - OK ( 0.12 sec) c_31_AsCu3S4.inp - OK ( 0.08 sec) c_31_C3Pu2.inp - OK ( 0.08 sec) c_31_cl16.inp - OK ( 0.06 sec) c_31_Cu5Zn8.inp - OK ( 0.10 sec) c_31_Fe4C.inp - OK ( 0.05 sec) c_31_MgAgAs.inp - OK ( 0.11 sec) c_31_MgSnCu4.inp - OK ( 0.08 sec) c_31_SiF4.inp - OK ( 0.05 sec) c_31_sulvanite.inp - OK ( 0.08 sec) c_31_zincblende.inp - OK ( 0.07 sec) c_32_Ag2O.inp - OK ( 0.07 sec) c_32_aPo.inp - OK ( 0.04 sec) c_32_aReO3.inp - OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-sym-3 (126 of 230) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-ri-laplace-mp2 (136 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198131 OK ( 4.82 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522358 OK ( 4.28 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105476 OK ( 4.86 sec) CH4-BP-CAUCHY.inp -8.07859057522359 OK ( 3.97 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105477 OK ( 4.76 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554820 OK ( 5.12 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529004271164 OK ( 5.23 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-admm-3 (121 of 230) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-pexsi (137 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557463996 OK ( 8.86 sec) H2O_ADMM_MP2.inp -17.275288075057908 OK ( 22.18 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-mp2-4 (125 of 230) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-sym-1 (138 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.06 sec) c_17_rutile.inp - OK ( 0.06 sec) c_17_sCrFe.inp - OK ( 0.20 sec) c_17_SeTl.inp - OK ( 0.07 sec) c_17_Si2U3.inp - OK ( 0.05 sec) c_17_SiU3.inp - OK ( 0.06 sec) c_17_TCC.inp - OK ( 0.05 sec) c_17_ThH2.inp - OK ( 0.05 sec) c_17_V4Zn5.inp - OK ( 0.07 sec) c_17_zircon.inp - OK ( 0.09 sec) c_1_AsKSe2.inp - OK ( 0.08 sec) c_1_FeS2.inp - OK ( 0.06 sec) c_21_bainite.inp - OK ( 0.06 sec) c_21_bquartz.inp - OK ( 0.05 sec) c_21_CrSi2.inp - OK ( 0.06 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 ( 0.05 sec) c_22_moissanite4.inp - OK ( 0.06 sec) c_22_moissanite6.inp - OK ( 0.06 sec) c_22_wurzite.inp - OK ( 0.05 sec) c_23_calcite.inp - OK ( 0.07 sec) c_23_Fe2P.inp - OK ( 0.06 sec) c_23_KAgCN2.inp - OK ( 0.11 sec) c_24_aLa.inp - OK ( 0.04 sec) c_24_AlB4Mg.inp - OK ( 0.08 sec) c_24_AlCCr2.inp - OK ( 0.09 sec) c_24_AlN3Ti4.inp - OK ( 0.10 sec) c_24_AsTi.inp - OK ( 0.06 sec) c_24_BNk.inp - OK ( 0.05 sec) c_24_CaCu5.inp - OK ( 0.06 sec) c_24_CaIn2.inp - OK ( 0.05 sec) c_24_CMo.inp - OK ( 0.07 sec) c_24_CoSn.inp - OK ( 0.06 sec) c_24_Ctb.inp - OK ( 0.05 sec) c_24_Cu2Te.inp - OK ( 0.05 sec) c_24_CuS.inp - OK ( 0.08 sec) c_24_graphite.inp - OK ( 0.05 sec) c_24_hcpA3.inp - OK ( 0.03 sec) c_24_idealo.inp - OK ( 0.05 sec) c_24_InNi2.inp - OK ( 0.06 sec) c_24_lavesC14.inp - OK ( 0.05 sec) c_24_lavesC36.inp - OK ( 0.08 sec) c_24_Li3N.inp - OK ( 0.04 sec) c_24_LiBC.inp - OK ( 0.07 sec) c_24_londsalite.inp - OK ( 0.04 sec) c_24_MoS2.inp - OK ( 0.06 sec) c_24_Na3As.inp - OK ( 0.04 sec) c_24_Ni3Sn.inp - OK ( 0.05 sec) c_24_NiAs.inp - OK ( 0.06 sec) c_24_sHex.inp - OK ( 0.04 sec) c_24_tridymite.inp - OK ( 0.07 sec) c_24_W2B5.inp - OK ( 0.09 sec) c_25_AgAuSe.inp - OK ( 0.07 sec) c_25_AlPS4.inp - OK ( 0.07 sec) c_25_BaS3.inp - OK ( 0.05 sec) c_27_aIrV.inp - OK ( 0.05 sec) c_27_aNp.inp - OK ( 0.07 sec) c_27_aS.inp - OK ( 0.09 sec) c_27_aU.inp - OK ( 0.04 sec) c_27_bP.inp - OK ( 0.04 sec) c_27_C3Cr7.inp - OK ( 0.15 sec) c_27_CaCl2.inp - OK ( 0.04 sec) c_27_CaTiO3.inp - OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-sym-2 (133 of 230) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-rpa-cubic-scaling (139 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.13 sec) wat_freq_norot.inp 1736.710173 OK ( 0.14 sec) wat_freq_freeze.inp -37.593284 OK ( 0.10 sec) wat_mode_sel.inp 3370.329819 OK ( 0.10 sec) wat_mode_sel_range.inp 7.162315 OK ( 0.11 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.40 sec) N3dye_geoopt.inp 0.5616272352 OK ( 13.47 sec) N3dye_vib_bfgs.inp 1503.826588 OK ( 2.76 sec) N3dye_vib_bfgs2.inp 1721.151832 OK ( 1.02 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.08 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 0.97 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.29 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 0.95 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-5-vib (129 of 230) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-cdft-4-3 (140 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731287405 OK ( 7.90 sec) H2_tz2p_lri_diag.inp -1.05776908391411 OK ( 2.29 sec) H2_tz2p_lri_ot.inp -1.10263848158551 OK ( 2.29 sec) O2_opt_lribas.inp 0.0001055025 OK ( 3.25 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 3.21 sec) O2_debug_ints.inp - OK ( 4.02 sec) H2O_lri_stress.inp -17.14960221353850 OK ( 2.23 sec) H2O_lri_inv_autoselect.inp -17.14529622380585 OK ( 1.08 sec) H2O_lri_shg.inp -10.25090613732853 OK ( 1.69 sec) H2O_lri_molopt.inp -17.16068948491112 OK ( 9.83 sec) H2O_lri_ppl.inp 0.00096169 OK ( 8.71 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-lrigpw (119 of 230) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-1-2 (141 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-gw-cubic G0W0_H2O_PBE0.inp 16.66 OK ( 6.04 sec) G0W0_H2O_PBE_periodic.inp 15.50 OK ( 20.97 sec) G0W0_OH_PBE.inp 11.65 OK ( 8.37 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-gw-cubic (123 of 230) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-1-3 (142 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.19 sec) c_32_B6Cu.inp - OK ( 0.06 sec) c_32_BaHg11.inp - OK ( 0.11 sec) c_32_bcc.inp - OK ( 0.05 sec) c_32_bcristobalite.inp - OK ( 0.18 sec) c_32_Ca33Ge.inp - OK ( 0.14 sec) c_32_Ca7Ge.inp - OK ( 0.26 sec) c_32_causterite.inp - OK ( 0.13 sec) c_32_cferrite.inp - OK ( 0.56 sec) c_32_Cr23C6.inp - OK ( 0.47 sec) c_32_Cr3Si.inp - OK ( 0.08 sec) c_32_CsCl.inp - OK ( 0.07 sec) c_32_Cu2Mg.inp - OK ( 0.17 sec) c_32_Cu3Au.inp - OK ( 0.08 sec) c_32_diamond.inp - OK ( 0.12 sec) c_32_F3W3C.inp - OK ( 0.32 sec) c_32_fcc.inp - OK ( 0.14 sec) c_32_ferrite.inp - OK ( 0.16 sec) c_32_fluorite.inp - OK ( 0.22 sec) c_32_Ga4Ni3.inp - OK ( 0.19 sec) c_32_hausterite.inp - OK ( 0.15 sec) c_32_Heusler.inp - OK ( 0.34 sec) c_32_hferrite16.inp - OK ( 0.14 sec) c_32_hferrite54.inp - OK ( 0.18 sec) c_32_La2O3.inp - OK ( 0.11 sec) c_32_NaCl.inp - OK ( 0.23 sec) c_32_NbO.inp - OK ( 0.05 sec) c_32_NiTi2.inp - OK ( 0.21 sec) c_32_Pt3O4.inp - OK ( 0.09 sec) c_32_Sb2Tl7.inp - OK ( 0.14 sec) c_32_Si34.inp - OK ( 0.23 sec) c_32_Si46.inp - OK ( 0.15 sec) c_32_spinel.inp - OK ( 0.21 sec) c_32_UB12.inp - OK ( 0.16 sec) c_3_Te.inp - OK ( 0.03 sec) c_4_PbZrO3.inp - OK ( 0.05 sec) c_5_AgAuTe4.inp - OK ( 0.07 sec) c_5_AlCl3.inp - OK ( 0.05 sec) c_5_AsCu3S4.inp - OK ( 0.08 sec) c_5_aSe.inp - OK ( 0.11 sec) c_5_AsGa.inp - OK ( 0.04 sec) c_5_AsK3S4.inp - OK ( 0.10 sec) c_5_Au5Mn2.inp - OK ( 0.06 sec) c_5_AuTe2.inp - OK ( 0.06 sec) c_5_B2Pd5.inp - OK ( 0.07 sec) c_5_bSe.inp - OK ( 0.06 sec) c_5_CdTe.inp - OK ( 0.03 sec) c_5_CeNiC2.inp - OK ( 0.07 sec) c_5_CuO.inp - OK ( 0.05 sec) c_5_FeCaSi2O6.inp - OK ( 0.10 sec) c_5_GeS2.inp - OK ( 0.07 sec) c_5_HgBr2.inp - OK ( 0.05 sec) c_5_KClO3.inp - OK ( 0.07 sec) c_5_NiTi.inp - OK ( 0.05 sec) c_5_O2.inp - OK ( 0.02 sec) c_5_P84.inp - OK ( 0.27 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 ( 0.04 sec) c_7_BiI3.inp - OK ( 0.05 sec) c_7_cubane.inp - OK ( 0.07 sec) c_7_FeTiO3.inp - OK ( 0.08 sec) c_7_PdAl.inp - OK ( 0.11 sec) c_8_AlF3.inp - OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-sym-4 (132 of 230) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-cdft-diag (143 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664158 OK ( 1.85 sec) c8_broy.inp -43.77621008751567 OK ( 2.13 sec) c8_broy_gop.inp -44.22132785405607 OK ( 4.03 sec) c8_broy_gapw.inp -41.31719460954869 OK ( 3.63 sec) c8_broy_gapw_gop.inp -41.82739236902573 OK ( 7.38 sec) Ne_nlcc_md.inp -70.15254024270175 OK ( 5.34 sec) c8_broy_elpa.inp -43.77621008751909 OK ( 2.16 sec) Ne_GAPW_nlcc_md.inp -70.17028025545898 OK ( 4.46 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-gpw-6-4 (127 of 230) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-rtp-2 (144 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155208324906955 OK ( 11.84 sec) H2O_B2PLYP.inp -76.418606876210816 OK ( 26.17 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-double-hybrid-1 (124 of 230) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-gpw-6-3 (145 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/LIBTEST test_01.inp - OK ( 6.16 sec) test_02.inp - OK ( 1.08 sec) test_pw.inp - OK ( 0.19 sec) test_pw_02.inp - OK ( 0.05 sec) test_pw_03.inp - OK ( 0.02 sec) test_pw_04.inp - OK ( 1.30 sec) test_pw_05.inp - OK ( 0.01 sec) test_cp_fm_gemm_01.inp - OK ( 0.14 sec) test_cp_fm_gemm_02.inp - OK ( 0.15 sec) eig.inp - OK ( 0.04 sec) dbcsr_mm_blas.inp - OK ( 0.05 sec) dbcsr_multistack.inp - OK ( 0.12 sec) dbcsr_types.inp - OK ( 0.14 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.29 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.26 sec) dbcsr_blocks_03.inp 21561533688.640671 OK ( 0.23 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.26 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.23 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.14 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.14 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.14 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.15 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.13 sec) dbcsr_io_1.inp - OK ( 0.08 sec) dbcsr_order_N.inp 1910924.8949438382 OK ( 2.57 sec) test_eri_mme_accuracy.inp - OK ( 1.76 sec) test_eri_mme_performance.inp - OK ( 5.62 sec) test_minimax.inp - OK ( 0.72 sec) test_shg_integrals_01.inp - OK ( 1.96 sec) test_shg_integrals_02.inp - OK ( 0.87 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/LIBTEST (128 of 230) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-15 (146 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.05 sec) c_8_Fe2P.inp - OK ( 0.06 sec) c_8_gSe.inp - OK ( 0.03 sec) c_8_Ni3S2.inp - OK ( 0.04 sec) c_9_LiNbO3.inp - OK ( 0.06 sec) c_9_moissanite.inp - OK ( 0.06 sec) c_9_NiS.inp - OK ( 0.06 sec) c_s24_CrCl3.inp - OK ( 0.09 sec) G_C1.inp - OK ( 0.04 sec) G_C2h.inp - OK ( 0.03 sec) G_C2.inp - OK ( 0.02 sec) G_C2v.inp - OK ( 0.02 sec) G_C3h.inp - OK ( 0.04 sec) G_C3.inp - OK ( 0.03 sec) G_C3v.inp - OK ( 0.03 sec) G_C4h.inp - OK ( 0.03 sec) G_C4.inp - OK ( 0.03 sec) G_C4v.inp - OK ( 0.03 sec) G_C5h.inp - OK ( 0.02 sec) G_C5.inp - OK ( 0.03 sec) G_C5v.inp - OK ( 0.03 sec) G_C6h.inp - OK ( 0.03 sec) G_C6.inp - OK ( 0.03 sec) G_C6v.inp - OK ( 0.04 sec) G_C7h.inp - OK ( 0.02 sec) G_C7.inp - OK ( 0.03 sec) G_C7v.inp - OK ( 0.03 sec) G_C8h.inp - OK ( 0.04 sec) G_C8.inp - OK ( 0.03 sec) G_C8v.inp - OK ( 0.04 sec) G_Ci.inp - OK ( 0.05 sec) G_Cinfv.inp - OK ( 0.04 sec) G_Cs.inp - OK ( 0.03 sec) G_D2d.inp - OK ( 0.03 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 ( 0.02 sec) G_D3.inp - OK ( 0.03 sec) G_D4d.inp - OK ( 0.03 sec) G_D4h.inp - OK ( 0.03 sec) G_D4.inp - OK ( 0.03 sec) G_D5d.inp - OK ( 0.03 sec) G_D5h.inp - OK ( 0.03 sec) G_D5.inp - OK ( 0.03 sec) G_D6d.inp - OK ( 0.03 sec) G_D6h.inp - OK ( 0.02 sec) G_D6.inp - OK ( 0.03 sec) G_D7d.inp - OK ( 0.03 sec) G_D7h.inp - OK ( 0.03 sec) G_D7.inp - OK ( 0.03 sec) G_D8d.inp - OK ( 0.04 sec) G_D8h.inp - OK ( 0.02 sec) G_D8.inp - OK ( 0.04 sec) G_Dinfh.inp - OK ( 0.03 sec) G_Ih.inp - OK ( 0.03 sec) G_I.inp - OK ( 0.08 sec) G_Kh.inp - OK ( 0.03 sec) G_Oh.inp - OK ( 0.03 sec) G_O.inp - OK ( 0.04 sec) G_S4.inp - OK ( 0.03 sec) G_S6.inp - OK ( 0.03 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-2019-02-13_11-30-03/tests/QS/regtest-sym-5 (135 of 230) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-hybrid-2 (147 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220678E+00 OK ( 11.97 sec) ch3.inp 2.83902802E+01 OK ( 6.66 sec) ch4-admm.inp -7.10696869E+00 OK ( 10.26 sec) h2o.inp 1.26297506E+01 OK ( 4.25 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-hfx-stress (130 of 230) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-dm-ls-scf-2 (148 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246289271 OK ( 6.60 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246289272 OK ( 6.66 sec) CH3-BP-NONE.inp -7.36784986949226 OK ( 6.66 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794174109 OK ( 7.57 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 5.06 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-admm-1 (131 of 230) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-cdft-4-2 (149 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38599418965805 OK ( 8.62 sec) 2H2O_dpa_2.inp -34.38594530878961 OK ( 8.58 sec) 2H2O_dpa_3.inp -34.38555820405880 OK ( 8.83 sec) 2H2O_dpa_4.inp -34.32111659333525 OK ( 7.77 sec) 2H2O_dpa_5.inp -34.38555816815498 OK ( 13.78 sec) 2H2O_dpa_6.inp -34.32111646291462 OK ( 11.60 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-lrigpw-2 (120 of 230) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/DFTB/regtest-nonscc (150 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.05 sec) c_10_Al3Ni2.inp - OK ( 0.05 sec) c_10_aSm.inp - OK ( 0.03 sec) c_10_BaPtSb.inp - OK ( 0.06 sec) c_10_bB.inp - OK ( 0.38 sec) c_10_Bi2Te3.inp - OK ( 0.05 sec) c_10_bO2.inp - OK ( 0.03 sec) c_10_CaC6.inp - OK ( 0.06 sec) c_10_caswellsiverite.inp - OK ( 0.07 sec) c_10_Fe7W6.inp - OK ( 0.08 sec) c_10_H3Ho.inp - OK ( 0.07 sec) c_10_hgraphite.inp - OK ( 0.04 sec) c_10_LiNbO3.inp - OK ( 0.07 sec) c_10_Mo2B5.inp - OK ( 0.07 sec) c_10_omega.inp - OK ( 0.04 sec) c_10_WC.inp - OK ( 0.04 sec) c_12_Al2CdS4.inp - OK ( 0.07 sec) c_12_BPO4.inp - OK ( 0.05 sec) c_13_MoNi4.inp - OK ( 0.05 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 ( 0.09 sec) c_14_ST12.inp - OK ( 0.04 sec) c_15_BaS3.inp - OK ( 0.04 sec) c_15_chalcopyrite.inp - OK ( 0.05 sec) c_15_PZT.inp - OK ( 0.06 sec) c_15_stannite.inp - OK ( 0.08 sec) c_17_Al2Cu.inp - OK ( 0.05 sec) c_17_Al3Ti.inp - OK ( 0.06 sec) c_17_Al3Zr.inp - OK ( 0.05 sec) c_17_Al4Ba.inp - OK ( 0.06 sec) c_17_anatase.inp - OK ( 0.06 sec) c_17_aPa.inp - OK ( 0.04 sec) c_17_AsCuSiZr.inp - OK ( 0.09 sec) c_17_AuCu.inp - OK ( 0.04 sec) c_17_B50.inp - OK ( 0.16 sec) c_17_bBeO.inp - OK ( 0.06 sec) c_17_BCT5Si.inp - OK ( 0.03 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 ( 0.05 sec) c_17_CuTi3.inp - OK ( 0.05 sec) c_17_Ga2Hf.inp - OK ( 0.06 sec) c_17_gCuTi.inp - OK ( 0.04 sec) c_17_HoCoGa5.inp - OK ( 0.06 sec) c_17_In2S3.inp - OK ( 0.10 sec) c_17_In.inp - OK ( 0.04 sec) c_17_Ir3Si.inp - OK ( 0.06 sec) c_17_Mn12Th.inp - OK ( 0.07 sec) c_17_Mn3O4.inp - OK ( 0.07 sec) c_17_MoB.inp - OK ( 0.05 sec) c_17_MoSi2.inp - OK ( 0.05 sec) c_17_N2.inp - OK ( 0.03 sec) c_17_NbNi8.inp - OK ( 0.06 sec) c_17_NbP.inp - OK ( 0.05 sec) c_17_PbO.inp - OK ( 0.04 sec) c_17_PPr4.inp - OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-sym-1 (138 of 230) done in 19.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-gapw-3 CO.inp -113.27555193628828 OK ( 4.24 sec) CO_xastpxhh.inp -103.60211898341197 OK ( 11.69 sec) CO_xastpval.inp -113.27555193676002 OK ( 0.73 sec) CO_xastpxhh_loclist.inp -89.94440214377566 OK ( 2.23 sec) CO_xes_core1homo0.inp -112.77416154443765 OK ( 5.46 sec) CO_xes_core0.5.inp -103.51266887220403 OK ( 10.15 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-gapw-3 (134 of 230) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/SE/regtest-4 (152 of 230) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-2 (151 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.006619055782245 OK ( 13.26 sec) RI_laplace_MP2_CH3.inp -7.261684323126651 OK ( 15.09 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-ri-laplace-mp2 (136 of 230) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-nmr-5 (153 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615063 OK ( 1.59 sec) HeH-cdft-newton-fd1.inp -2.432124857116542 OK ( 5.97 sec) HeH-cdft-md-newton-1-1.inp -2.438122037984633 OK ( 3.13 sec) HeH-cdft-md-broyden-5-1.inp -2.438121660845476 OK ( 4.24 sec) HeH-cdft-md-broyden-5-5.inp -2.438121660845476 OK ( 4.15 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138965903995 OK ( 4.03 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-cdft-4-3 (140 of 230) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QMMM/QS/regtest-shell-pol (154 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 1.04 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 1.04 sec) water_3_dist.inp -0.146090953012E-03 OK ( 0.99 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.19 sec) water_hbonds_dist.inp 0.757996144596E-04 OK ( 1.09 sec) ethene.inp 0.300193181385E-02 OK ( 0.25 sec) butane.inp 0.465913117368E-01 OK ( 0.72 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.15 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.30 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.56 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.33 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.23 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.23 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.23 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.22 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.12 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.23 sec) h2po4.inp -0.793833783008E+01 OK ( 0.53 sec) multi_psf.inp -0.379512460146E+01 OK ( 1.45 sec) multi_frag.inp -0.417322869047E+01 OK ( 3.39 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 2.06 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.13 sec) water_intern.inp 0.326709021725E-02 OK ( 0.06 sec) argon_msst.inp 0.400621469676E+03 OK ( 0.10 sec) argon_msst_damped.inp 0.393987889374E+03 OK ( 0.10 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-2019-02-13_11-30-03/tests/Fist/regtest-1-2 (141 of 230) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-stress (155 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.160043265155444 OK ( 3.87 sec) Cubic_RPA_H2O_check_filtering.inp -17.160043265154410 OK ( 3.95 sec) Cubic_RPA_H2O_check_group_sizes.inp -17.157441957209961 OK ( 3.59 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159936957484 OK ( 3.27 sec) Cubic_RPA_CH3.inp -7.415769566733996 OK ( 6.68 sec) Cubic_RPA_check_PAOs.inp -17.146429471931373 OK ( 4.11 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-rpa-cubic-scaling (139 of 230) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-hirshfeld (156 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.35 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.51 sec) H+.inp 0.016349647995113 OK ( 0.44 sec) ef.inp 0.000237442973528 OK ( 0.03 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.19 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.09 sec) multipole_charge.inp -15.287642442896628 OK ( 0.04 sec) multipole_charge_check.inp -15.287641646632403 OK ( 0.04 sec) multipole_charge2.inp 6.596674009793626 OK ( 0.02 sec) multipole_charge3.inp 2.733060249900688 OK ( 0.01 sec) multipole_charge_dipole.inp -0.075070707584016 OK ( 0.01 sec) multipole_charge_quadrupole.inp -0.075069611498002 OK ( 0.02 sec) multipole_dipole.inp -0.010818588952921 OK ( 0.02 sec) multipole_dipole_quadrupole.inp -0.002019442612467 OK ( 0.02 sec) multipole_quadrupole.inp -0.001005395772078 OK ( 0.02 sec) multipole_zero.inp 0.113890035603410 OK ( 0.02 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 2.03 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 1.73 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855519 OK ( 0.82 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717433 OK ( 3.19 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400946 OK ( 1.03 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 0.94 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783028 OK ( 3.10 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514104845 OK ( 3.60 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.22 sec) multipole_charge.dbg_f_real.inp -0.445548301020569 OK ( 0.45 sec) multipole_charge.dbg_f_rec.inp -0.448621623307337 OK ( 0.22 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-1-3 (142 of 230) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QMMM/QS/regtest-image (157 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 1.00 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 1.58 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 1.08 sec) H2-rtp_CN.inp -0.90223968344473 OK ( 0.97 sec) H2-rtp_ETRS_PADE.inp -0.90223968349597 OK ( 0.99 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 1.03 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 0.51 sec) H2-rtp_restart.inp -0.90223968349597 OK ( 1.01 sec) H2-rtp_restart-1.inp -0.90223968361450 OK ( 0.44 sec) H2-rtp-efield.inp -0.82968796540240 OK ( 1.47 sec) H2-emd-efield.inp -0.894866854822E+00 OK ( 2.03 sec) H2-emd-efield-ramp.inp -0.886674608725E+00 OK ( 1.96 sec) H2-emd-efield-custom.inp -0.902238072010E+00 OK ( 1.90 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349554 OK ( 0.91 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701485441 OK ( 3.23 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-rtp-2 (144 of 230) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/NEB/regtest-4 (158 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509169301557 OK ( 0.33 sec) ace_ala_nme_pm6_01.inp -67.527159993653186 OK ( 1.40 sec) ace_ala_nme_pm6_02.inp -67.527159993652958 OK ( 1.40 sec) ace_ala_nme_pm6_03.inp -67.527159993652958 OK ( 1.31 sec) ace_ala_nme_pm6_04.inp -67.527160019356870 OK ( 0.89 sec) ace_ala_nme_pm6_05.inp -67.527160019356870 OK ( 0.90 sec) ace_ala_nme_pm6_06.inp -67.527160019356870 OK ( 0.92 sec) ace_ala_nme_pm6_07.inp -67.527159822622934 OK ( 1.34 sec) ace_ala_nme_pm6_08.inp -67.527159402693314 OK ( 1.46 sec) ace_ala_nme_pm6_09.inp -67.527159402693314 OK ( 1.39 sec) ace_ala_nme_pm6_10.inp -67.527164714465016 OK ( 0.89 sec) ace_ala_nme_pm6_11.inp -67.527159837484305 OK ( 0.90 sec) ace_ala_nme_pm6_12.inp -67.527159837484305 OK ( 0.93 sec) H2O-32-dftb-trs4.inp -32.574186155822062 OK ( 0.23 sec) H2O-32-dftb-ls-5.inp -65.156508930405806 OK ( 0.33 sec) H2O-32-dftb-ls-6.inp -65.156509169301557 OK ( 0.35 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-dm-ls-scf-2 (148 of 230) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-meta (159 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2148548638 OK ( 5.18 sec) si8_lsd_broy_wc_list.inp 992.1692767338 OK ( 5.04 sec) si8_lsd_broy_wc_list_rst.inp 991.9475503798 OK ( 5.14 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 5.08 sec) c8_kerker.inp -44.11857062837838 OK ( 1.18 sec) c8_pmix.inp -43.56688833744330 OK ( 1.17 sec) c8_pmix_gapw.inp -41.11266625407770 OK ( 1.90 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-gpw-6-3 (145 of 230) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-mp2-2 (160 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.21 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.22 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.22 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.22 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.25 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.24 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.23 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.21 sec) fixed_points.inp 17.200199874623532 OK ( 0.02 sec) mtd_test0.inp -0.752844452871E-02 OK ( 3.75 sec) mtd_test0_hill.inp -0.827793953455E-02 OK ( 4.09 sec) mtd_test0_cuthill.inp -0.876148635041E-02 OK ( 3.90 sec) mtd_test0_hillslow.inp -0.975271933344E-02 OK ( 4.00 sec) mtd_test0_cuthillslow.inp -0.980794744892E-02 OK ( 4.21 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-15 (146 of 230) done in 26.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.09 sec) ch2o-2.inp -5.82159061359821 OK ( 0.15 sec) ch2o-3.inp -5.81373413468792 OK ( 0.16 sec) ch2o-r.inp -5.81373413468792 OK ( 0.15 sec) h2-1.inp -0.70875565358819 OK ( 0.03 sec) h2-2.inp -0.70875565358819 OK ( 0.04 sec) h2-3.inp -0.70875565358819 OK ( 0.05 sec) h2-4.inp -0.71042952969308 OK ( 0.09 sec) h2o-32_1.inp -131.08636939008778 OK ( 0.50 sec) h2o-32_2.inp -131.07999691054354 OK ( 0.47 sec) h2o-32_3.inp -131.07520911566402 OK ( 0.31 sec) h2o-32_4.inp -131.07520911521181 OK ( 1.98 sec) MoS.inp -2.99616182900091 OK ( 0.27 sec) n2.inp -4.86560729572790 OK ( 0.65 sec) s2.inp -4.83731808711857 OK ( 0.20 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.10 sec) MoS_atprop.inp -2.99616182900091 OK ( 0.27 sec) h2o-32_atprop.inp -131.08636939008778 OK ( 0.52 sec) co2_1.inp -8.55586246566686 OK ( 0.07 sec) co2_2.inp -8.55586246566686 OK ( 0.07 sec) co2_3.inp -8.55586246566686 OK ( 0.07 sec) si_kp1.inp -10.06358203475393 OK ( 0.74 sec) si_kp2.inp - OK ( 4.98 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/DFTB/regtest-nonscc (150 of 230) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-gpw-2-1 (162 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615063 OK ( 1.77 sec) HeH-cdft-newton-fd1backward.inp -2.80114929864655 OK ( 1.63 sec) HeH-cdft-newton-fd2.inp -2.71354889463867 OK ( 2.03 sec) HeH-cdft-newton-fd1central.inp -2.76375596221608 OK ( 1.99 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44882603790052 OK ( 5.40 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516113 OK ( 1.17 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211811760841 OK ( 6.84 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-cdft-4-2 (149 of 230) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-dft-vdw-corr-1 (163 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-pexsi test_pexsi_md.inp -17.161733576724885 OK ( 4.62 sec) test_pexsi.inp -103.006481136711827 OK ( 4.12 sec) test_entropic_pexsi.inp -31.161826984986760 OK ( 11.58 sec) rho_mixing_pexsi.inp -43.839713739202665 OK ( 20.16 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-pexsi (137 of 230) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-ot-refine-2 (161 of 230) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QMMM/DFTB/regtest (164 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581195 OK ( 2.86 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728331 OK ( 4.42 sec) CH3-hybrid-handh-lsd.inp -39.50416074421452 OK ( 3.80 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535629 OK ( 3.81 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303269 OK ( 3.88 sec) NE-hybrid-HSE03-lda.inp -128.91384797314137 OK ( 3.57 sec) NE-hybrid-HSE06-lda.inp -128.80112152310562 OK ( 3.38 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-hybrid-2 (147 of 230) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-gpw-9 (165 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/SE/regtest-4 4ring1.inp -596.99320489058277 OK ( 1.82 sec) 4ring2.inp -596.99253725258359 OK ( 1.88 sec) 5ring1.inp -747.21035426293167 OK ( 1.80 sec) 5ring2.inp -747.21035426293042 OK ( 1.78 sec) 5ring3.inp -747.20965558442072 OK ( 1.77 sec) 6ring1.inp -896.90110401255549 OK ( 1.71 sec) 6ring2.inp -896.90118006226976 OK ( 1.72 sec) 6ring3.inp -896.90058084917223 OK ( 1.74 sec) 6ring4.inp -896.90057395783413 OK ( 1.76 sec) 6ring5.inp -896.90289385073925 OK ( 1.77 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/SE/regtest-4 (152 of 230) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QMMM/QS/regtest-gapw (166 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 2.19 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 2.20 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 1.40 sec) o2-gapw-uks-1.inp 0.754484E+03 OK ( 5.26 sec) o2-gapw-uks-3.inp 0.106838E+04 OK ( 5.17 sec) o2-gapw-uks-4.inp 0.766312E+03 OK ( 3.62 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-nmr-5 (153 of 230) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-cdft-4-1 (167 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641576945 OK ( 0.34 sec) htest_2.inp -17.14603641576945 OK ( 0.37 sec) htest_3.inp -17.14603641576945 OK ( 0.44 sec) htest_4.inp -17.14603641576945 OK ( 0.40 sec) htest_5.inp -17.14603641576945 OK ( 0.40 sec) htest_6.inp -17.14603641576945 OK ( 0.56 sec) htest_7.inp -17.13771713040794 OK ( 0.52 sec) htest_8.inp -17.13771713040794 OK ( 0.52 sec) htest_9.inp -17.13771713040794 OK ( 0.71 sec) hlsd_1.inp -16.81101156919296 OK ( 0.68 sec) hlsd_2.inp -16.81101156919296 OK ( 0.93 sec) hlsd_3.inp -16.81101156919296 OK ( 0.75 sec) hlsd_4.inp -16.81101156919296 OK ( 0.71 sec) hlsd_5.inp -16.81101156919296 OK ( 0.88 sec) hlsd_6.inp -16.80070757657553 OK ( 0.93 sec) hlsd_7.inp -16.80070757657553 OK ( 0.97 sec) hlsd_8.inp -16.80070757657553 OK ( 1.20 sec) hlsd_9.inp -16.80070757657553 OK ( 1.22 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-hirshfeld (156 of 230) done in 18.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.19 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.25 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.21 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.07 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.08 sec) H2O-32_SPME_res_2.inp -0.589934803323E+00 OK ( 0.08 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.07 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.07 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.22 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.10 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.29 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.08 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.09 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.20 sec) water_IPBV.inp -0.774426618559E+01 OK ( 0.57 sec) water_IPBV_flex.inp -0.642809999235E+01 OK ( 0.51 sec) sod.inp 0.119421504330E+02 OK ( 0.24 sec) sod2.inp 0.119421504330E+02 OK ( 0.17 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 0.64 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 0.61 sec) nacl_wat.inp -0.911029622425E+01 OK ( 1.73 sec) H2O-ST_debug.inp 0.0000019781 OK ( 3.35 sec) H2O-32_SPME_fixed_clv.inp -0.802202744326E-04 OK ( 0.25 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.27 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 3.85 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 3.90 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.68 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-2 (151 of 230) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/TMC/regtest (169 of 230) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QMMM/QS/regtest-4 (168 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.432173E-02 OK ( 2.45 sec) LiH-stress-lda-uks.inp -5.413E-02 OK ( 3.71 sec) LiH-stress-pbe-rks.inp 3.105924E-01 OK ( 3.70 sec) LiH-stress-pbe-uks.inp 1.151E-01 OK ( 7.07 sec) SiC-stress-pbe-nlcc.inp -1.846324E+01 OK ( 3.10 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-stress (155 of 230) done in 22.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260919 OK ( 2.06 sec) 2gly_IT-NEB-CV.inp -1.78745287542121 OK ( 3.11 sec) 2gly_IT-NEB-CV-res.inp -1.79824935510679 OK ( 1.32 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379294971461 OK ( 5.58 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84500554509941 OK ( 5.12 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/NEB/regtest-4 (158 of 230) done in 19.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117666924 OK ( 0.29 sec) h2o_ot_chol_diis_1.inp -17.13847256793122 OK ( 0.31 sec) h2o_ot_lwdn_1.inp -17.09607220195597 OK ( 0.30 sec) h2o_ot_lwdn_diis_1.inp -17.13832134599279 OK ( 0.35 sec) o2_ot_chol_1.inp -31.70785812512138 OK ( 0.37 sec) o2_ot_chol_diis_1.inp -31.82229826057923 OK ( 0.47 sec) o2_ot_lwdn_1.inp -31.70373819276992 OK ( 0.40 sec) o2_ot_lwdn_diis_1.inp -31.81621403028418 OK ( 0.45 sec) h2o_ot_precond_2.inp -15.99989407894977 OK ( 0.15 sec) h2o_ot_precond_3.inp -15.99989407894977 OK ( 0.14 sec) h2o_ot_precond_5.inp -15.99918948158306 OK ( 0.16 sec) h2o_ot_precond_6.inp -15.99918948158306 OK ( 0.15 sec) h2o_ot_precond_7.inp -15.97103079410614 OK ( 0.17 sec) h2o_ot_precond_8.inp -15.97103079410614 OK ( 0.16 sec) h2o_ot_precond_10.inp -16.03148125381923 OK ( 0.16 sec) h2o_ot_precond_11.inp -16.03148125381923 OK ( 0.14 sec) no_ot_precond_2.inp -24.42342773825251 OK ( 0.23 sec) no_ot_precond_3.inp -24.42342773825251 OK ( 0.23 sec) no_ot_precond_5.inp -24.52785846603320 OK ( 0.24 sec) no_ot_precond_6.inp -24.52785846603320 OK ( 0.23 sec) no_ot_precond_7.inp -24.50843741738434 OK ( 0.24 sec) no_ot_precond_8.inp -24.50843741738434 OK ( 0.24 sec) no_ot_precond_10.inp -24.51330398784126 OK ( 0.24 sec) no_ot_precond_11.inp -24.51330398784126 OK ( 0.24 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-ot-refine-2 (161 of 230) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-1-1 (170 of 230) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-14 (172 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492428893166 OK ( 11.11 sec) input_shell.inp -178.836492432436529 OK ( 11.35 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QMMM/QS/regtest-shell-pol (154 of 230) done in 24.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.13 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.12 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.12 sec) wdimmc_nonscc.inp -4.10169797261566 OK ( 0.13 sec) epc_1.inp -4.07357205844602 OK ( 0.16 sec) epc_2.inp -4.07355023693330 OK ( 0.14 sec) epc_3.inp -4.10500910796087 OK ( 0.15 sec) epc_4.inp -4.07358020377115 OK ( 0.18 sec) fdeb_1.inp - OK ( 1.03 sec) fdeb_2.inp - OK ( 1.04 sec) fdeb_3.inp - OK ( 0.94 sec) fdeb_4.inp - OK ( 1.28 sec) fdeb_5.inp - OK ( 0.92 sec) fdeb_6.inp - OK ( 1.16 sec) fdeb_7.inp - OK ( 1.62 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QMMM/DFTB/regtest (164 of 230) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-chi-1 (171 of 230) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-10 (173 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.541352 OK ( 3.86 sec) H2-vib_tc.inp -5.75138548 OK ( 3.98 sec) H2O-2.inp -17.14619644954601 OK ( 0.87 sec) H2O-3.inp -17.14553123459431 OK ( 0.97 sec) H2O-4.inp -17.14677584574931 OK ( 0.93 sec) ZrO.inp -62.20520122489609 OK ( 0.61 sec) Ar-12.inp -21.04251999576048 OK ( 0.89 sec) Ar-13.inp -21.12624107439881 OK ( 0.85 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-gpw-2-1 (162 of 230) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-ot-refine (174 of 230) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-cdft-1 (175 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588389998E+02 OK ( 15.90 sec) acid_water_meta.inp -79.84585655592613 OK ( 3.98 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-meta (159 of 230) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QMMM/SE/regtest_2 (176 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976199 OK ( 4.97 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976199 OK ( 4.80 sec) Cu-H2-qmmm-image-2.inp -1.15440438006504 OK ( 4.63 sec) Cu-H2-qmmm-image-3.inp -1.11673069976218 OK ( 7.48 sec) Cu-H2-qmmm-image-4.inp -1.11520145054300 OK ( 1.75 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QMMM/QS/regtest-image (157 of 230) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-mp2-1 (177 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10962552566600 OK ( 17.76 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-gpw-9 (165 of 230) done in 19.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612487492 OK ( 10.54 sec) H2O-02.inp -17.157097357547624 OK ( 11.47 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-mp2-2 (160 of 230) done in 23.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/TMC/regtest TMC_walltime.inp 0.71136711932820296 OK ( 2.02 sec) TMC_1pot_H2ONH4.inp 0.20328768924021987 OK ( 0.10 sec) TMC_prot_reorder.inp 4.7761910846989455 OK ( 0.64 sec) TMC_atom_swap_test.inp 0.84895905876093891 OK ( 0.20 sec) TMC_PT.inp 0.55029051152245489 OK ( 0.15 sec) TMC_NPT.inp 4.4183527090890742 OK ( 0.25 sec) TMC_NPT_2pot.inp 4.7682876287347948 OK ( 0.73 sec) TMC_NPT_2pot_2.inp 4.7658426157334493 OK ( 0.66 sec) TMC_NPT_2pot_PT.inp 4.7855708318741650 OK ( 0.31 sec) TMC_sub_box.inp - OK ( 0.57 sec) TMC_test_restart_0.inp 0.56475525941138938 OK ( 0.07 sec) TMC_test_restart_1.inp 0.55218050338752289 OK ( 0.09 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/TMC/regtest (169 of 230) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-md-lgvregion (180 of 230) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-gapw-2 (178 of 230) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QMMM/QS/regtest-2-erf (179 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052093884 OK ( 2.93 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.27 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.09 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.10 sec) dftd2_t4.inp -0.02785607360072 OK ( 1.91 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.39 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.21 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.42 sec) dftd3src1.inp -0.02610167828267 OK ( 3.78 sec) dftd3src2.inp -0.01190472609911 OK ( 9.36 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-dft-vdw-corr-1 (163 of 230) done in 23.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046728028 OK ( 2.52 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973525 OK ( 2.51 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475021 OK ( 8.09 sec) H2O-qmmm-hfx.inp -0.176043379384E+02 OK ( 4.48 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QMMM/QS/regtest-gapw (166 of 230) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QMMM/QS/regtest-2-swave (181 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.20 sec) pot_input.inp 0.427871243040E-01 OK ( 0.05 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.07 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.08 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.07 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.08 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.10 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.08 sec) gmax.inp -0.108299222629E+01 OK ( 0.09 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.10 sec) argon_muc.inp -0.417066334171E+00 OK ( 0.73 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 0.75 sec) argon.inp -0.211229963864E+00 OK ( 0.59 sec) argon_npt.inp -0.205974024480E+00 OK ( 0.51 sec) water_1.inp 0.374760458659E-02 OK ( 0.77 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.12 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.12 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.11 sec) water_2.inp 0.268336530288E-02 OK ( 0.67 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 0.69 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-1-1 (170 of 230) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-cdft-2 (183 of 230) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-8 (182 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 0.55 sec) argon-nose.inp -0.169562375558E+00 OK ( 0.75 sec) argon-csvr.inp -0.170032262039E+00 OK ( 0.67 sec) argon-gle.inp -0.178882251343E+00 OK ( 0.64 sec) argon-gle_r.inp -0.170320310331E+00 OK ( 0.65 sec) water_mm3.inp 0.003534941656640 OK ( 0.01 sec) lamol.inp 0.734695738723E+00 OK ( 1.74 sec) imp_test_11.inp 0.804574647188983 OK ( 0.02 sec) imp_test_12.inp 0.804574647188983 OK ( 0.03 sec) imp_test_21.inp 0.804574647188983 OK ( 0.03 sec) imp_test_22.inp 0.804574647188983 OK ( 0.03 sec) opbend_test.inp 3.691532536434223 OK ( 0.09 sec) 11_exvdw_12_exei.inp 1.750198649929873 OK ( 0.04 sec) 11_exvdw_11_exei.inp -3.230293212724744 OK ( 0.03 sec) 12_exvdw_12_exei.inp 1.313453412771051 OK ( 0.03 sec) 12_exvdw_12_exei_list_1.inp -3.667038449883564 OK ( 0.04 sec) 12_exvdw_12_exei_list_1_check.inp -3.667038449883564 OK ( 0.04 sec) 12_exvdw_12_exei_list_2.inp 1.750198649929873 OK ( 0.04 sec) 12_exvdw_12_exei_list_2_c.inp 1.750198649929873 OK ( 0.03 sec) 12_exvdw_12_exei_list_empty.inp -3.230293212724744 OK ( 0.03 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.02 sec) ignore.inp -0.911636536623E-06 OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-14 (172 of 230) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-almo-eda (184 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615063 OK ( 1.82 sec) HeH-cdft-secant.inp -2.43380161368198 OK ( 2.64 sec) HeH-cdft-broyden-bt1.inp -2.43247404295723 OK ( 4.14 sec) HeH-cdft-broyden-bt2.inp -2.43226496741786 OK ( 4.08 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270548568262 OK ( 2.92 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-cdft-4-1 (167 of 230) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-gauss (185 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.09 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.13 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.10 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.14 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.15 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.13 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 0.59 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 0.52 sec) nh3-meta-2.inp 0.646119453294E-02 OK ( 0.54 sec) nh3-meta-3.inp 0.256487807804E-02 OK ( 0.50 sec) nh3-meta-4.inp 0.152944525815E-01 OK ( 1.01 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 0.97 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 0.92 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.17 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916537E+00 OK ( 0.75 sec) 2gly_mtd_rprmsd.inp -0.283975150002E+00 OK ( 0.82 sec) 2gly_mtd_dprmsd.inp -0.287254064956E+00 OK ( 0.77 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-10 (173 of 230) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/SE/regtest-3-3 (186 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830622547 OK ( 0.79 sec) h2o_ot_refine_2.inp -17.09533893326476 OK ( 0.76 sec) h2o_ot_refine_diis_1.inp -17.16034285285164 OK ( 0.90 sec) h2o_ot_refine_diis_2.inp -17.13286784413770 OK ( 0.89 sec) o2_ot_refine_1.inp -31.50322326962512 OK ( 1.31 sec) o2_ot_refine_2.inp -31.29867256671216 OK ( 1.28 sec) o2_ot_refine_diis_1.inp -31.68975974949660 OK ( 1.50 sec) o2_ot_refine_diis_2.inp -31.26277230138837 OK ( 1.53 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 1.36 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-ot-refine (174 of 230) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-epr-2 (187 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668712 OK ( 1.94 sec) water-cdft-1.inp 7.980507208154 OK ( 0.38 sec) water-cdft-2.inp 7.980507208154 OK ( 0.40 sec) water-cdft-3.inp 7.980507208154 OK ( 0.42 sec) water-cdft-4.inp 7.980507208154 OK ( 0.40 sec) water-cdft-5.inp 7.980507208154 OK ( 0.39 sec) water-cdft-6.inp 7.980507208154 OK ( 0.39 sec) water-cdft-9.inp 9.993315307080 OK ( 5.91 sec) water-cdft-7.inp 7.895327942825 OK ( 0.40 sec) water-cdft-8.inp 7.980463707323 OK ( 0.40 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-cdft-1 (175 of 230) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-ot-1-vib (188 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 2.25 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 2.23 sec) O2-uks-chi-gpw-1.inp 0.102379E+03 OK ( 4.57 sec) O2-uks-chi-gpw-2.inp 0.102379E+03 OK ( 4.57 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-chi-1 (171 of 230) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-elpa-qr (189 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440731408 OK ( 2.52 sec) crys_per_qmmm_anal.inp -0.03306937241443 OK ( 2.53 sec) crys_per_qmmm_spln.inp -0.03306936676756 OK ( 2.60 sec) crys_per_qmmm_none.inp -0.08375440731431 OK ( 1.46 sec) acn-qmmm-re.inp -14.78512402427962 OK ( 0.82 sec) acn-conn-1.inp -291.98859622100451 OK ( 2.36 sec) wat_nacl.inp -16.691503876218626 OK ( 2.54 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QMMM/QS/regtest-4 (168 of 230) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-all-electron (190 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 0.63 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 0.72 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 0.74 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 0.66 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.49 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 0.68 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 0.56 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 0.68 sec) Si_tersoff_qmmm.inp -3418.06809308958782 OK ( 4.13 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QMMM/SE/regtest_2 (176 of 230) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-hybrid-1 (191 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796694 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061196068 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560862269 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633924 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602230374 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653617 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584705 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178603 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069126068 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474165062 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340555374 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093558 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456139074 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773866 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146535 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718382204 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753631486 OK ( 0.37 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QMMM/QS/regtest-2-erf (179 of 230) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/FARMING/regtest-1 (192 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350376127493 OK ( 1.37 sec) langevin_regions-2.inp -34.29677997265399 OK ( 1.40 sec) langevin_regions-3.inp -34.28350376127493 OK ( 1.38 sec) langevin_regions-4.inp -34.28727275621155 OK ( 1.42 sec) langevin_regions-5.inp -34.36743837328375 OK ( 1.80 sec) langevin_regions-6.inp -34.36335765695711 OK ( 1.89 sec) langevin_regions-7.inp -34.37404052082813 OK ( 1.89 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-md-lgvregion (180 of 230) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/TMC/regtest_ana_post_proc (193 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-gauss gsscs-gsscs.inp -0.157193249321371 OK ( 0.01 sec) gss-gsscs.inp -0.178953914220066 OK ( 0.02 sec) gss-gss.inp -0.141427140569007 OK ( 0.01 sec) gss-pntcs.inp -0.166636417376163 OK ( 0.02 sec) pntcs-gsscs.inp -0.206348926910702 OK ( 0.02 sec) pntcs-pntcs.inp -0.202570939121215 OK ( 0.02 sec) pnt-gsscs.inp -0.213789292944910 OK ( 0.02 sec) pnt-gss.inp -0.191065289715061 OK ( 0.02 sec) pnt-pntcs.inp -0.206857725628395 OK ( 0.02 sec) pnt-pnt.inp -0.205901899421172 OK ( 0.02 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 ( 0.02 sec) gc_.gq_.inp -0.240496263356152 OK ( 0.02 sec) gc_.pcd.inp -0.186788602367862 OK ( 0.02 sec) g_d.g_d.inp 0.002890736790409 OK ( 0.01 sec) g_d.p_d.inp 0.001676117356686 OK ( 0.02 sec) pcd.gcd.inp -0.210803365501400 OK ( 0.02 sec) pcd.pcd.inp -0.247802765044786 OK ( 0.02 sec) pc_.gcd.inp -0.186788602367862 OK ( 0.01 sec) pc_.gq_.inp -0.212546527552354 OK ( 0.02 sec) pc_.pcd.inp -0.190337985083343 OK ( 0.02 sec) pc_.pq_.inp -0.251871329336476 OK ( 0.02 sec) p_d.g_d.inp 0.001676117356686 OK ( 0.01 sec) p_d.p_d.inp 0.003912081049702 OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-gauss (185 of 230) done in 8.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994174 OK ( 1.37 sec) NO2-ROKS.inp -203.77833570926987 OK ( 2.97 sec) C-levelshift.inp -37.44694658478177 OK ( 1.53 sec) H2-pbe-restart-run.inp -0.60698327541596 OK ( 5.03 sec) H2-pbe-restart-rerun.inp -0.60698327541597 OK ( 1.24 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-gapw-2 (178 of 230) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/FE/regtest-1 (194 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130709 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329895 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208430426 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743703 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733713 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918724453 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301897 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786991184 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974610 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888613 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760647 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635717024 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153532454 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491827 OK ( 0.35 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954617391 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259602523 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799563 OK ( 0.34 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QMMM/QS/regtest-2-swave (181 of 230) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-9 (195 of 230) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-ot-refine-3 (196 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235015636 OK ( 6.85 sec) Li.inp -7.442887463667930 OK ( 9.43 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-mp2-1 (177 of 230) done in 18.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/TMC/regtest_ana_post_proc TMC_ana_create_traj_without_ana.inp - OK ( 0.29 sec) TMC_ana_density.inp 0.13965929400215973 OK ( 0.06 sec) TMC_ana_G_R.inp 5.1211942058198472E-003 OK ( 0.07 sec) TMC_ana_dip_cl.inp 0.24431502075681766 OK ( 0.05 sec) TMC_ana_deviation.inp 0.76812571375286076 OK ( 0.06 sec) TMC_ana_all.inp 0.76812571375286076 OK ( 0.10 sec) TMC_ana_extend_trajectory.inp - OK ( 0.31 sec) TMC_ana_restart.inp 0.75766069922260437 OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/TMC/regtest_ana_post_proc (193 of 230) done in 4.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615063 OK ( 1.71 sec) He+-noconstraint.inp -2.05007934458372 OK ( 0.46 sec) H-noconstraint.inp -0.45734465780293 OK ( 0.47 sec) HeH-cdft-1.inp 1.200733561958 OK ( 0.34 sec) HeH-cdft-2.inp 1.599542796623 OK ( 0.44 sec) HeH-cdft-3.inp 1.415849431280 OK ( 0.36 sec) HeH-cdft-4.inp 1.707100731284 OK ( 0.42 sec) HeH-cdft-9.inp 0.000000000000 OK ( 0.50 sec) HeH-cdft-5.inp 0.1451730892727 OK ( 0.86 sec) HeH-cdft-6.inp 0.1451730892727 OK ( 0.90 sec) HeH-cdft-7.inp 0.1451730892727 OK ( 0.83 sec) HeH-cdft-8.inp 1.415849431280 OK ( 0.34 sec) HeH-cdft-10.inp 0.000000000000 OK ( 0.50 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-cdft-2 (183 of 230) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-as (198 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 1.89 sec) G87_2.inp -0.145433971013E+01 OK ( 1.91 sec) G96.inp -0.136974966200E+01 OK ( 1.84 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 1.84 sec) water.inp -0.217671791223E-04 OK ( 0.76 sec) water_vel.inp 0.326955141886E-03 OK ( 0.79 sec) water_2.inp 0.210987116850E-02 OK ( 0.77 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-8 (182 of 230) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-rtp-1 (199 of 230) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-13 (200 of 230) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-11 (197 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/FARMING/regtest-1 farming-1.inp - OK ( 0.65 sec) farming-2.inp - OK ( 0.65 sec) farming-3.inp - OK ( 0.38 sec) farming-4.inp - OK ( 0.65 sec) farming-5.inp - OK ( 0.83 sec) farming-6.inp - OK ( 0.32 sec) farming-7.inp - OK ( 0.57 sec) farming-8.inp - OK ( 0.69 sec) farming-9.inp - OK ( 0.09 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/FARMING/regtest-1 (192 of 230) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-nmr-3 (201 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073640828 OK ( 13.37 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-almo-eda (184 of 230) done in 15.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377880940 OK ( 1.53 sec) wfn_ex2.inp -636.12635360967386 OK ( 1.47 sec) wfn_ex3.inp -636.12635356502744 OK ( 1.75 sec) wfn_ex4.inp -636.12635359100284 OK ( 1.82 sec) H2O-4.inp -636.04298707892383 OK ( 2.81 sec) LiH.inp 1.045281E+01 OK ( 0.73 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/SE/regtest-3-3 (186 of 230) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-cdft-3-1 (203 of 230) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/NEB/regtest-2 (202 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.34 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.20 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.17 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.32 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.30 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.19 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.33 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.20 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.18 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.24 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.21 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.24 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.23 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-9 (195 of 230) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-mom-1 (204 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 2.08 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 2.79 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 6.81 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-all-electron (190 of 230) done in 14.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 6.49 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 2.70 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 3.53 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-epr-2 (187 of 230) done in 14.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088696 OK ( 2.77 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104186 OK ( 2.71 sec) H2O-hybrid-pbe0.inp -76.31995335312756 OK ( 2.86 sec) H2O-hybrid-b3lyp.inp -76.37338940401915 OK ( 2.87 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-hybrid-1 (191 of 230) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-kind (206 of 230) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-pao-3 (207 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.19 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.19 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.17 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.18 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.19 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.17 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.20 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.20 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.23 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.21 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.24 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.20 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-11 (197 of 230) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/NEB/regtest-1 (205 of 230) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/optimize_input/regtest-1 (208 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715681678 OK ( 0.42 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715681677 OK ( 0.46 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200231794 OK ( 0.72 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200231794 OK ( 0.71 sec) h2o_ot_refine_3.inp -17.08884672062627 OK ( 0.28 sec) h2o_ot_refine_4.inp -17.11857283462044 OK ( 0.30 sec) o2_ot_refine_3.inp -31.60858514412415 OK ( 0.46 sec) o2_ot_refine_4.inp -31.58768162894910 OK ( 0.43 sec) h2o_ot_precond_1.inp -16.05766867320431 OK ( 0.16 sec) h2o_ot_precond_2.inp -16.06790080245653 OK ( 0.15 sec) h2o_ot_precond_3.inp -16.02559849773780 OK ( 0.16 sec) h2o_ot_precond_4.inp -15.85782186381704 OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-ot-refine-3 (196 of 230) done in 8.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-elpa-qr si128-elpa.inp 0.24150048520189 OK ( 4.41 sec) si128-elpa-qr.inp 0.24150048520189 OK ( 4.26 sec) si128-elpa-qr-unsafe.inp 0.24150048520189 OK ( 4.58 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-elpa-qr (189 of 230) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-properties/resp (210 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 2.99 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 3.17 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 3.23 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/FE/regtest-1 (194 of 230) done in 11.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-13 pc-222.inp -0.105177118522E+02 OK ( 4.60 sec) check_ex_14.inp 0.005020140884419 OK ( 0.08 sec) test_ex_14.inp 0.005020140884419 OK ( 0.08 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.04 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 ( 0.02 sec) SF6_topo_excl.inp 0.050504879801888 OK ( 0.01 sec) Pt_1H2O_eam_tersoff.inp -0.323317211983553 OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-13 (200 of 230) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/SE/regtest-3-1 (212 of 230) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-spin-spin-1 (209 of 230) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-nmr-2 (211 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706565002 OK ( 1.53 sec) H2plus-rtp-1.inp -0.52809706565002 OK ( 0.68 sec) H2-rtp.inp -0.90223968349597 OK ( 0.96 sec) H2-emd.inp -0.902240019418E+00 OK ( 1.25 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 0.93 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 1.54 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-rtp-1 (199 of 230) done in 10.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.09 sec) driver.inp 0.1072347063760514E+03 OK ( 0.31 sec) driver-restart.inp 0.1076965059321578E+03 OK ( 0.59 sec) driver-stride.inp 0.1072343388958499E+03 OK ( 0.22 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/optimize_input/regtest-1 (208 of 230) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-field (213 of 230) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/FE/regtest-3 (214 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555821 OK ( 0.25 sec) H-0.inp -0.319258384771667 OK ( 0.07 sec) H2-0.inp -0.993280881213762 OK ( 0.16 sec) H2.inp -0.037305167769230 OK ( 0.13 sec) H2O-MNDO.inp -12.913048351744973 OK ( 0.67 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/SE/regtest-3-1 (212 of 230) done in 3.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153734 OK ( 0.86 sec) He_pao_initguess_exp.inp -2.888972913351178 OK ( 0.52 sec) He_pao_initguess_fock.inp -2.888972913351178 OK ( 0.51 sec) He_pao_initguess_rotinv.inp -2.888972913351178 OK ( 0.51 sec) He_pao_initguess_gth.inp -2.888972913351178 OK ( 0.47 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-pao-3 (207 of 230) done in 6.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-as h2o.inp -17.12434837099506 OK ( 1.96 sec) be.inp -14.49107600944530 OK ( 7.77 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-as (198 of 230) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-optbas (215 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-field efield.inp - OK ( 0.16 sec) dfield.inp - OK ( 0.11 sec) efield_md.inp 0.374760458659E-02 OK ( 0.66 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-field (213 of 230) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-elpa (216 of 230) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-linearscaling (217 of 230) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/SWARM/regtest-glbopt-1 (218 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-elpa H2O-6.inp -17.14603641576944 OK ( 0.37 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-elpa (216 of 230) done in 1.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 4.23 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 2.26 sec) no-gapw-nics.inp 0.165144E+05 OK ( 1.51 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-nmr-3 (201 of 230) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/TAMC/regtest (219 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615063 OK ( 1.78 sec) HeH-cdft-state-1.inp 0.048406446047 OK ( 2.21 sec) HeH-cdft-state-2-reversed.inp -1.819391902440 OK ( 2.42 sec) HeH-mixed-cdft-reversed-1.inp 616.641603574081 OK ( 0.61 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-cdft-3-1 (203 of 230) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS (220 of 230) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/NEB/regtest-3 (221 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383607204 OK ( 1.39 sec) 2gly_DIIS-NEB.inp -2.62726002520453 OK ( 1.06 sec) 2gly_DIIS-SD-NEB.inp -0.92697352460273 OK ( 0.81 sec) 2gly_DIIS-SD-2.inp -1.06490775790886 OK ( 1.04 sec) 2gly_DIIS-DNEB.inp -1.91989337360897 OK ( 1.08 sec) 2gly_DIIS-SM.inp 1.75820641299342 OK ( 1.03 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/NEB/regtest-2 (202 of 230) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-polar (222 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775185 OK ( 1.35 sec) 2gly_CI-NEB.inp -0.18925537289844 OK ( 1.30 sec) 2gly_EB-NEB.inp 49.32408422891191 OK ( 1.23 sec) 2gly_IT-NEB.inp 0.38518828458756 OK ( 1.10 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/NEB/regtest-1 (205 of 230) done in 7.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.24 sec) LJ10_minhop_2.inp -0.28421844E-01 OK ( 0.14 sec) LJ10_mincrawl_1.inp -0.28422306E-01 OK ( 0.92 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/SWARM/regtest-glbopt-1 (218 of 230) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QMMM/QS/regtest-lrigpw (224 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524416959 OK ( 0.93 sec) h2o_pbe_mom_s1.inp -16.95846444424906 OK ( 0.80 sec) h2o_pbe_mom_s2.inp -16.85959056542199 OK ( 0.93 sec) h2o_pbe_mom_s3.inp -16.81975343064455 OK ( 0.82 sec) h2o_pbe_t1.inp -16.96729857609419 OK ( 0.96 sec) h2o_pbe_mom_t2.inp -16.87080862223544 OK ( 0.83 sec) h2o_pbe_mom_t3.inp -16.82720533369728 OK ( 0.79 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-mom-1 (204 of 230) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-lsroks (223 of 230) Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/FE/regtest-2 (225 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.49 sec) CH3OH_periodic.inp 2.456029 OK ( 0.50 sec) graphite.inp -1.073313 OK ( 1.54 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.46 sec) graphite_REPEAT.inp 0.006058 OK ( 1.63 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-properties/resp (210 of 230) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-fftw (226 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 0.55 sec) w3-filter.inp -51.14051793380922 OK ( 0.93 sec) w3-filter-2.inp -78.30555080270757 OK ( 0.32 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-linearscaling (217 of 230) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-quip (227 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 2.19 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 1.46 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/FE/regtest-3 (214 of 230) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/ATOM/regtest-libxc (228 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-quip Quip_Cu_LJ.inp 1232949.871903293998912 OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/Fist/regtest-quip (227 of 230) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-sto (229 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 4.38 sec) he2_bug_disp.inp 0.144732E+03 OK ( 1.11 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-nmr-2 (211 of 230) done in 7.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/ATOM/regtest-libxc C_tpss_libxc.inp -37.642908568791 OK ( 0.35 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/ATOM/regtest-libxc (228 of 230) done in 1.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 0.85 sec) ch4-gapw-issc-2.inp 0.1124131341939785E+01 OK ( 0.97 sec) no-gapw-issc-1.inp 0.2411285287842715E+03 OK ( 1.16 sec) nh3-issc-op-1.inp 0.1840828423510560E+02 OK ( 0.53 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 0.79 sec) he-polar-1.inp 0.136258E+02 OK ( 0.31 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-spin-spin-1 (209 of 230) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-ri-laplace-mp2-cubic (230 of 230) >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664214 OK ( 0.98 sec) 2gly_IT-NEB-res.inp 0.38518828458755 OK ( 1.01 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/NEB/regtest-3 (221 of 230) done in 3.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-kind ch2o_1.inp -22.56644338703020 OK ( 0.73 sec) ch2o_2.inp -22.56644338703020 OK ( 0.69 sec) ch2o_3.inp -59.93603129436784 OK ( 0.75 sec) ch2o_4.inp -59.93603129436784 OK ( 0.67 sec) ch2o_5.inp -22.56644338703020 OK ( 0.65 sec) ch2o_6.inp -59.93603129436784 OK ( 0.70 sec) ch2o_7.inp -22.56644338703020 OK ( 0.67 sec) ch2o_8.inp -22.56644338703020 OK ( 0.66 sec) ch2o_9.inp -22.56644338703020 OK ( 0.52 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-kind (206 of 230) done in 10.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-fftw H2-big-1.inp -28.149134409272456 OK ( 1.04 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-fftw (226 of 230) done in 3.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026096265 OK ( 1.68 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QMMM/QS/regtest-lrigpw (224 of 230) done in 3.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845292 OK ( 1.29 sec) opt-1.inp -.46916008E+03 OK ( 2.95 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-optbas (215 of 230) done in 5.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 1.92 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/FE/regtest-2 (225 of 230) done in 3.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-lsroks O2.inp -31.43642997434015 OK ( 2.01 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-lsroks (223 of 230) done in 3.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/TAMC/regtest dimer.inp -31.336010693587067 OK ( 3.96 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/TAMC/regtest (219 of 230) done in 5.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS C.inp -5.33863059846510 OK ( 4.75 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS (220 of 230) done in 6.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-sto H2O_t1.inp -75.65968909944291 OK ( 2.85 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-sto (229 of 230) done in 4.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.009948 OK ( 1.12 sec) H2O-VIB-MS-INT-2.inp 0.009948 OK ( 1.16 sec) vib-mixed.inp 2160.694012 OK ( 4.17 sec) dip-mixed.inp -17.248506334900807 OK ( 1.04 sec) vib-int-mixed.inp 2284.491113 OK ( 16.16 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-ot-1-vib (188 of 230) done in 26.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846842 OK ( 2.09 sec) He2-cdft-diag-1.inp -4.526329437291757 OK ( 2.42 sec) He2-cdft-diag-2.inp -4.526329530761172 OK ( 2.37 sec) He2-mixed-cdft-diag-1.inp 444.493157682007 OK ( 1.51 sec) He2-mixed-cdft-diag-2.inp 0.120864933677 OK ( 1.49 sec) He2-mixed-cdft-diag-3.inp 444.493471275985 OK ( 1.51 sec) He2-mixed-cdft-diag-5.inp 444.493471275985 OK ( 1.50 sec) He2-mixed-cdft-diag-6.inp 34.273313989931 OK ( 1.50 sec) He2-mixed-cdft-diag-7.inp 535.869873289153 OK ( 1.44 sec) He2-cdft-alphabeta-diag-1.inp -3.044689111740546 OK ( 2.10 sec) He2-cdft-alphabeta-diag-2.inp -3.044689416890488 OK ( 2.13 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790228015 OK ( 1.44 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520530 OK ( 13.75 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492476 OK ( 12.80 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075439696 OK ( 16.63 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550177692 OK ( 14.44 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401516 OK ( 5.02 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-cdft-diag (143 of 230) done in 90.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp -17.006591086720587 OK ( 5.04 sec) RI_laplace_cubic_MP2_CH3.inp -7.262098964944650 OK ( 5.78 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-ri-laplace-mp2-cubic (230 of 230) done in 12.00 sec >>> /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-polar h2o_LRraman.inp 0.00613 OK ( 0.50 sec) h2o_LRraman_noort.inp 0.02330 OK ( 3.41 sec) H2O_md_polar.inp 0.63555 OK ( 15.05 sec) <<< /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/tests/QS/regtest-polar (222 of 230) done in 21.00 sec -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local_coverage/pdbg/TEST-local_coverage-pdbg-2019-02-13_11-30-03 regtesting location last dir: /workspace/cp2k/regtesting/local_coverage/pdbg/LAST-local_coverage-pdbg --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3109 Number of NEW tests 0 Total number of tests 3109 GREPME 0 0 3109 0 3109 X Summary: correct: 3109 / 3109; 12min Status: OK -------------------------------------------------------------------------- Regtest took 712.00 seconds. -------------------------------------------------------------------------- Wed Feb 13 11:41:54 UTC 2019 *************************** testing ended ******************************** removed '/workspace/cp2k/obj/local_coverage/pdbg/almo_scf_types.gcda' removed '/workspace/cp2k/obj/local_coverage/pdbg/mp2_types.gcda' Reading tracefile coverage.info Summary coverage rate: lines......: 80.5% (365852 of 454687 lines) functions..: 69.3% (8548 of 12336 functions) branches...: no data found Plot: name="cov", title="Test Coverage", ylabel="Coverage %" PlotPoint: name='lines', plot='cov', label='Lines', y=80.5, yerr=0 PlotPoint: name='funcs', plot='cov', label='Functions', y=69.3, yerr=0 EndDate: 2019-02-13 11:46:05+00:00