StartDate: 2019-04-20 11:38:28+00:00 CpuId: Intel Core i7-5000 Extreme Edition (Haswell R2) / Xeon E5-x600 / Xeon E5-4800 / Xeon E5-8800 v3 (Haswell-EP), 22nm CommitSHA: 9b854928f9428404e08014e66c830cb9ebc75b77 CommitTime: 2019-04-19 21:35:02 +0200 CommitAuthor: Ole Schütt CommitSubject: Docker: Simplify ci_entrypoint.sh after CI refactoring Trying to pull image cp2k-toolchain... success :-) Trying to pull image cp2k-pdbg... success :-) #################### Running Image cp2k-pdbg #################### ========== Fetching Git Commit ========== From https://github.com/cp2k/cp2k * branch 9b854928f9428404e08014e66c830cb9ebc75b77 -> FETCH_HEAD HEAD is now at 9b85492 Docker: Simplify ci_entrypoint.sh after CI refactoring CommitSHA: 9b854928f9428404e08014e66c830cb9ebc75b77 CommitTime: 2019-04-19 21:35:02 +0200 CommitAuthor: Ole Schütt CommitSubject: Docker: Simplify ci_entrypoint.sh after CI refactoring ========== Running Test ========== ========== Running Regtests ========== Discovering programs ... cd /workspace/cp2k/regtesting/local/pdbg; /workspace/cp2k/tools/regtesting/do_regtest -quick -arch local -version pdbg -cp2kdir ../../../ *************************** testing started ****************************** started on Sat Apr 20 11:39:49 UTC 2019 configuration: local-pdbg regtesting location summary file: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49 regtesting location last dir: /workspace/cp2k/regtesting/local/pdbg/LAST-local-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/pdbg/../../..//exe/local/cp2k.pdbg cp2k_postfix = cp2k_version = pdbg dir_triplet = local 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: 9b854928f9428404e08014e66c830cb9ebc75b77 Commmit SHA of submodule in exts/dbcsr: 6de25b481648968e56d3759715c7e61bcd9141fe Commmit SHA of submodule in exts/dbcsr/modules/tools/fprettify: 8f78aa8d3bcc2948f03bc3158ca8be7afe72f8f7 Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 679566c6a4b67d5484aafe2accd513b8bd9eacd8 CommitTime: 2019-04-19 21:35:02 +0200 CommitAuthor: Ole Schütt CommitAuthorEmail: ole@schuett.name CommitSubject: Docker: Simplify ci_entrypoint.sh after CI refactoring --------------------------- Resource limits ------------------------------ RESOURCE DESCRIPTION SOFT HARD UNITS AS address space limit unlimited unlimited bytes CORE max core file size 0 0 bytes CPU CPU time unlimited unlimited seconds DATA max data size unlimited unlimited bytes FSIZE max file size unlimited unlimited bytes LOCKS max number of file locks held unlimited unlimited locks MEMLOCK max locked-in-memory address space 65536 65536 bytes MSGQUEUE max bytes in POSIX mqueues 819200 819200 bytes NICE max nice prio allowed to raise 0 0 NOFILE max number of open files 1048576 1048576 files NPROC max number of processes unlimited unlimited processes RSS max resident set size unlimited unlimited bytes RTPRIO max real-time priority 0 0 RTTIME timeout for real-time tasks unlimited unlimited microsecs SIGPENDING max number of pending signals 115756 115756 signals STACK max stack size 8388608 unlimited bytes --------------------------- SELinux -------------------------------------- No SELinux installation found --------------------------- Preparations --------------------------------- Quick testing, no realclean --------------------------- ARCH-file ------------------------------------ CC = /opt/cp2k-toolchain/install/gcc-8.3.0/bin/gcc CXX = /opt/cp2k-toolchain/install/gcc-8.3.0/bin/g++ CPP = AR = ar -r FC = mpif90 LD = mpif90 # DFLAGS = -D__LIBXSMM -D__parallel -D__FFTW3 -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__LIBXC -D__HAS_smm_dnn -D__SCALAPACK -D__ELPA=201705 -D__LIBPEXSI -D__QUIP -D__SPGLIB -D__JSON -D__HAS_IEEE_EXCEPTIONS -D__CHECK_DIAG # 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 -fsanitize=leak -fcheck=all -ffpe-trap=invalid,zero,overflow -finit-derived -finit-real=snan -finit-integer=-42 -Werror=realloc-lhs-all -finline-matmul-limit=0 CFLAGS = -march=native -fno-omit-frame-pointer -g -O1 -I'/opt/cp2k-toolchain/install/mpich-3.3/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.8/include' -I'/opt/cp2k-toolchain/install/libint-1.1.6/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.10.0/include' -I'/opt/cp2k-toolchain/install/elpa-2017.05.003/include/elpa-2017.05.003/modules' -I'/opt/cp2k-toolchain/install/elpa-2017.05.003/include/elpa-2017.05.003/elpa' -I'/opt/cp2k-toolchain/install/scotch-6.0.0/include' -I'/opt/cp2k-toolchain/install/parmetis-4.0.3/include' -I'/opt/cp2k-toolchain/install/superlu_dist-5.1.2/include' -I'/opt/cp2k-toolchain/install/pexsi-0.10.2/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -I'/opt/cp2k-toolchain/install/gsl-2.5/include' -I/opt/cp2k-toolchain/install/spglib-1.12.2/include -I/opt/cp2k-toolchain/install/hdf5-1.10.4/include -I'/opt/cp2k-toolchain/install/json_fortran-7.0.0/include' $(DFLAGS) FCFLAGS = -march=native -fno-omit-frame-pointer -g -O1 -I'/opt/cp2k-toolchain/install/mpich-3.3/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.8/include' -I'/opt/cp2k-toolchain/install/libint-1.1.6/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.10.0/include' -I'/opt/cp2k-toolchain/install/elpa-2017.05.003/include/elpa-2017.05.003/modules' -I'/opt/cp2k-toolchain/install/elpa-2017.05.003/include/elpa-2017.05.003/elpa' -I'/opt/cp2k-toolchain/install/scotch-6.0.0/include' -I'/opt/cp2k-toolchain/install/parmetis-4.0.3/include' -I'/opt/cp2k-toolchain/install/superlu_dist-5.1.2/include' -I'/opt/cp2k-toolchain/install/pexsi-0.10.2/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -I'/opt/cp2k-toolchain/install/gsl-2.5/include' -I/opt/cp2k-toolchain/install/spglib-1.12.2/include -I/opt/cp2k-toolchain/install/hdf5-1.10.4/include -I'/opt/cp2k-toolchain/install/json_fortran-7.0.0/include' $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) # LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -L'/opt/cp2k-toolchain/install/mpich-3.3/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/mpich-3.3/lib' -L'/opt/cp2k-toolchain/install/lapack-3.8.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/lapack-3.8.0/lib' -L'/opt/cp2k-toolchain/install/fftw-3.3.8/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/fftw-3.3.8/lib' -L'/opt/cp2k-toolchain/install/libint-1.1.6/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libint-1.1.6/lib' -L'/opt/cp2k-toolchain/install/libxc-4.3.4/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxc-4.3.4/lib' -L'/opt/cp2k-toolchain/install/libsmm/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libsmm/lib' -L'/opt/cp2k-toolchain/install/libxsmm-1.10.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.10.0/lib' -L'/opt/cp2k-toolchain/install/scalapack-2.0.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/scalapack-2.0.2/lib' -L'/opt/cp2k-toolchain/install/elpa-2017.05.003/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/elpa-2017.05.003/lib' -L'/opt/cp2k-toolchain/install/scotch-6.0.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/scotch-6.0.0/lib' -L'/opt/cp2k-toolchain/install/parmetis-4.0.3/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/parmetis-4.0.3/lib' -L'/opt/cp2k-toolchain/install/superlu_dist-5.1.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/superlu_dist-5.1.2/lib' -L'/opt/cp2k-toolchain/install/pexsi-0.10.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/pexsi-0.10.2/lib' -L'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/lib' -L'/opt/cp2k-toolchain/install/gsl-2.5/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/gsl-2.5/lib' -L'/opt/cp2k-toolchain/install/spglib-1.12.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.12.2/lib' -L'/opt/cp2k-toolchain/install/hdf5-1.10.4/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/hdf5-1.10.4/lib' -L'/opt/cp2k-toolchain/install/json_fortran-7.0.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/json_fortran-7.0.0/lib' LIBS = -ljsonfortran -lsymspg -lquip_core -latoms -lFoX_sax -lFoX_common -lFoX_utils -lFoX_fsys -lpexsi -lsuperlu_dist -lptscotchparmetis -lptscotch -lptscotcherr -lscotchmetis -lscotch -lscotcherr -lelpa -lscalapack -lxsmmf -lxsmm -ldl -lpthread -lsmm_dnn -lxcf03 -lxc -Wl,-Bstatic -lderiv -lint -Wl,-Bdynamic -lfftw3_mpi -lfftw3 -lmpi -lmpicxx -llapack -lblas -lstdc++ # FYPPFLAGS = -n --line-marker-format=gfortran5 -------------------------- Build-Tools ----------------------------------- =========== FC (pdbg) =========== mpif90 --version GNU Fortran (GCC) 8.3.0 Copyright (C) 2018 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== CC (pdbg) =========== /opt/cp2k-toolchain/install/gcc-8.3.0/bin/gcc --version gcc (GCC) 8.3.0 Copyright (C) 2018 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== AR (pdbg) =========== ar V GNU ar (GNU Binutils for Ubuntu) 2.30 Copyright (C) 2018 Free Software Foundation, Inc. This program is free software; you may redistribute it under the terms of the GNU General Public License version 3 or (at your option) any later version. This program has absolutely no warranty. ========== Make (pdbg) ========== make --version GNU Make 4.1 Built for x86_64-pc-linux-gnu Copyright (C) 1988-2014 Free Software Foundation, Inc. License GPLv3+: GNU GPL version 3 or later This is free software: you are free to change and redistribute it. There is NO WARRANTY, to the extent permitted by law. ========= Python (pdbg) ========= /usr/bin/env python --version Python 2.7.15rc1 ----------------------- External Modules --------------------------------- DBCSR Version: 2.0.0-alpha1 (2019-04-16) ---------------------------- Modules ------------------------------------- Module system not installed. ------------------------ compiling cp2k ---------------------------------- make -j 32 ARCH=local VERSION=pdbg (make output is written to /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/make.out) make -j 32 ARCH=local VERSION=pdbg went fine (0 warnings) ------------------------ regtesting cp2k --------------------------------- ------------------------- dynamic libraries linked ----------------------- ldd /workspace/cp2k/regtesting/local/pdbg/../../..//exe/local/cp2k.pdbg : linux-vdso.so.1 (0x00007f28fa0f8000) liblsan.so.0 => /opt/cp2k-toolchain/install/gcc-8.3.0/lib64/liblsan.so.0 (0x00007f28f902c000) libjsonfortran.so.7.0 => /opt/cp2k-toolchain/install/json_fortran-7.0.0/lib/libjsonfortran.so.7.0 (0x00007f28f8dff000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.12.2/lib/libsymspg.so.1 (0x00007f28f8bb4000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007f28f89b0000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007f28f8791000) libmpi.so.12 => /opt/cp2k-toolchain/install/mpich-3.3/lib/libmpi.so.12 (0x00007f28f823a000) libmpicxx.so.12 => /opt/cp2k-toolchain/install/mpich-3.3/lib/libmpicxx.so.12 (0x00007f28f8017000) libstdc++.so.6 => /opt/cp2k-toolchain/install/gcc-8.3.0/lib64/libstdc++.so.6 (0x00007f28f7c8e000) libmpifort.so.12 => /opt/cp2k-toolchain/install/mpich-3.3/lib/libmpifort.so.12 (0x00007f28f7a4f000) libgfortran.so.5 => /opt/cp2k-toolchain/install/gcc-8.3.0/lib64/libgfortran.so.5 (0x00007f28f75e0000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007f28f7242000) libgcc_s.so.1 => /opt/cp2k-toolchain/install/gcc-8.3.0/lib64/libgcc_s.so.1 (0x00007f28f702a000) libquadmath.so.0 => /opt/cp2k-toolchain/install/gcc-8.3.0/lib64/libquadmath.so.0 (0x00007f28f6dea000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007f28f69f9000) /lib64/ld-linux-x86-64.so.2 (0x00007f28f9ed3000) librt.so.1 => /lib/x86_64-linux-gnu/librt.so.1 (0x00007f28f67f1000) libz.so.1 => /lib/x86_64-linux-gnu/libz.so.1 (0x00007f28f65d4000) -------------------------------------------------------------------------- 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 has_ieee_exceptions spglib json check_diag Skipping SIRIUS/regtest-1 : missing required feature : sirius Skipping SIRIUS/regtest-1 : missing required feature : sirius Skipping QS/regtest-rma-3D : missing required feature : mpiranks==8 Skipping TMC/regtest_ana_on_the_fly : missing required feature : mpiranks>2 Skipping Fist/regtest-plumed2 : missing required feature : plumed2 Starting unit test in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/test/UNIT/libcp2k_unittest (1 of 237) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-cdft-hirshfeld-2 (2 of 237) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-cdft-hirshfeld (3 of 237) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/xTB/regtest-1 (4 of 237) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/xTB/regtest-3 (6 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/UNIT/libcp2k_unittest (1 of 237) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/xTB/regtest-2 (5 of 237) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/xTB/regtest-4 (7 of 237) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-almo-strong (8 of 237) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-elpa-2 (9 of 237) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-cdft-5 (10 of 237) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-mp2-grad (13 of 237) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-kp-2 (14 of 237) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-pao-2 (15 of 237) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Pimd/regtest-1 (11 of 237) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-tddfpt-2 (16 of 237) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Pimd/regtest-2 (12 of 237) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-p-efield (17 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-elpa-2 H2O-elpa-redistribute.inp -16.973327967225579 OK ( 0.51 sec) H2O-elpa-redistribute-forced.inp -16.973327967225579 OK ( 0.77 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-elpa-2 (9 of 237) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-mp2-stress (18 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615057 OK ( 2.30 sec) He+-noconstraint.inp -2.05007934458371 OK ( 0.73 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.88 sec) HeH-cdft-1.inp 1.135281644087 OK ( 0.67 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.66 sec) HeH-cdft-3.inp 1.197176192994 OK ( 0.78 sec) HeH-cdft-4.inp 1.567706385954 OK ( 0.73 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-cdft-hirshfeld (3 of 237) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-ri-rpa (19 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-cdft-hirshfeld-2 HeH-noconstraint.inp -3.01067446615058 OK ( 2.46 sec) HeH-cdft-state-1.inp 0.161058337228 OK ( 1.82 sec) HeH-cdft-state-2.inp 1.849710969964 OK ( 3.67 sec) HeH-mixed-cdft-1.inp 204.357138289226 OK ( 1.13 sec) HeH-mixed-cdft-2.inp 154.149819064083 OK ( 1.16 sec) HeH-mixed-cdft-3.inp -2.80477609770105 OK ( 1.17 sec) HeH-mixed-cdft-8.inp 204.357138289226 OK ( 0.83 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-cdft-hirshfeld-2 (2 of 237) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-kg (20 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216350390700 OK ( 1.86 sec) H2O-32-xtb-ls-2.inp -46.150675511195793 OK ( 0.73 sec) H2O-32-xtb-ls-3.inp -92.315985257822774 OK ( 0.84 sec) H2O-32-xtb-ls-4.inp -92.315984068217972 OK ( 1.07 sec) H2O-32-xtb-ls-5.inp -92.315984914010542 OK ( 1.09 sec) H2O-32-xtb-ls-6.inp -92.315984068217972 OK ( 1.06 sec) H2O-32-xtb-ls-7.inp -92.315984893449809 OK ( 1.08 sec) H2O-32-xtb-ls-8.inp -92.315984916734877 OK ( 1.07 sec) H2O-xtb-tc2-1.inp -92.315984190681519 OK ( 1.11 sec) H2O-xtb-tc2-2.inp -92.315984190681931 OK ( 1.04 sec) H2O-32-xtb-trs4.inp -46.150675543227514 OK ( 0.68 sec) H2O-32-xtb-trs4-dyn.inp -46.150675543227514 OK ( 0.62 sec) h2o_vib.inp 1464.225856 WRONG RESULT TEST 8 <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/xTB/regtest-4 (7 of 237) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-gpw-4 (21 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102482 OK ( 1.33 sec) He2H-cdft-state-1a.inp 1.594524947128 OK ( 3.14 sec) He2H-cdft-state-1b.inp 0.515235783266 OK ( 6.21 sec) He2H-cdft-state-2a.inp 1.994632273702 OK ( 5.58 sec) He2H-cdft-state-2b.inp 1.852668458855 OK ( 2.71 sec) He2H-mixed-cdft-1.inp -6.84813719565837 OK ( 2.30 sec) He2H-mixed-cdft-2.inp -7.90368523829903 OK ( 2.33 sec) He2H-mixed-cdft-3.inp -5.78009324694175 OK ( 1.76 sec) He2H-mixed-cdft-4.inp -6.73674733843406 OK ( 9.61 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-cdft-5 (10 of 237) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-gpw-8 (22 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/xTB/regtest-3 NdF3.inp -16.30904020314352 OK ( 0.23 sec) h2o_rtp.inp -5.76549197065038 OK ( 5.36 sec) h2o_emd.inp -5.76506907932762 OK ( 14.44 sec) si8_wan.inp -14.36403405602336 OK ( 2.75 sec) si_kp.inp -14.75266668089120 OK ( 3.74 sec) tmol.inp -41.90853885813242 OK ( 1.30 sec) ch2o.inp -7.84456570305607 OK ( 0.44 sec) ch2o_print.inp -7.84456570305607 OK ( 0.56 sec) ch2o_cube.inp -7.21158537124032 OK ( 1.96 sec) ch2o_loc.inp -13.55045387785797 OK ( 2.01 sec) ch2o_mos.inp -7.21158537124032 OK ( 1.20 sec) si_print.inp -14.75266668089315 OK ( 3.70 sec) si_band.inp -14.75266668089315 OK ( 3.27 sec) H2O-geo-pdos.inp -5.76984102059289 OK ( 0.46 sec) graphite-stm.inp -7.91368202892368 OK ( 13.28 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/xTB/regtest-3 (6 of 237) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-gpw-2-3 (23 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-almo-strong atomic-water.inp -33.939454719891771 OK ( 19.11 sec) bn.inp -50.599959228858147 OK ( 21.17 sec) BNH2-sheet.inp -13.641848381243719 OK ( 17.74 sec) FH-chain.strong.inp -98.638850796080703 OK ( 4.41 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-almo-strong (8 of 237) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-sccs-3 (24 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665379895256 OK ( 20.18 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667238890010 OK ( 25.00 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-sccs-3 (24 of 237) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-gpw-5 (25 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 1.25 sec) ch2o_geo.inp -7.84652942485170 OK ( 0.48 sec) ch2o_lsd.inp -7.19650182424155 OK ( 3.44 sec) ch2o_smear.inp -7.19650182424155 OK ( 2.78 sec) tmol.inp -41.90853885813242 OK ( 1.12 sec) h2.inp -1.03458111733093 OK ( 0.65 sec) h2o-md.inp -185.15737385826566 OK ( 15.88 sec) h2o_str.inp -5.76530923252809 OK ( 5.54 sec) h2o-atprop.inp -185.17650218363852 OK ( 16.51 sec) h2o-atprop0.inp -187.45499307089011 OK ( 1.86 sec) si_geo.inp -14.55678348854958 OK ( 2.65 sec) si_kp.inp -14.75431646498735 OK ( 37.80 sec) h2o_dimer.inp -11.54506384130837 OK ( 2.03 sec) AdeThyvdW.inp -58.89501875211175 OK ( 40.81 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/xTB/regtest-1 (4 of 237) done in 141.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-hfx (26 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-mp2-stress H2O_stress_an.inp -8.33764718E-01 OK ( 37.44 sec) H2O_stress_numdiag_mme.inp -3.41719891E+00 OK ( 29.86 sec) H2_stress_num.inp -5.60041146E-01 OK ( 29.38 sec) H2_stress_num_mme.inp -5.49506490E-01 OK ( 26.35 sec) CH3_stress_an.inp 4.93422532E-01 OK ( 39.36 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-mp2-stress (18 of 237) done in 166.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-hfx-2 (27 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010512329 OK ( 2.91 sec) H2O-field-gopt-lsd.inp -5.76962022533472 OK ( 4.93 sec) H2O-field.inp - OK ( 105.29 sec) H2O-field-lsd.inp -5.76948986139976 OK ( 1.58 sec) HF-field.inp -5.62817044142931 OK ( 2.38 sec) HF-field-gopt.inp -5.66007154658045 OK ( 1.70 sec) HF-field-debug.inp - OK ( 16.20 sec) HF-dfilter-debug.inp - OK ( 8.57 sec) HF-dfield-gopt.inp -5.66113975867007 OK ( 3.44 sec) HF-dfield.inp -5.66099020967573 OK ( 1.43 sec) HF-dfield-debug.inp - OK ( 9.29 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.29 sec) HF-loc-field-gopt.inp -5.66976248351310 OK ( 2.23 sec) HF-loc-field-debug.inp - OK ( 2.19 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/xTB/regtest-2 (5 of 237) done in 171.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-7-1 (28 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759380189 OK ( 1.42 sec) H2O-sl.inp -16.68704759380183 OK ( 1.98 sec) H2O-lsd-c.inp -16.68704759380189 OK ( 1.60 sec) H2O-lsd-sl.inp -16.68704759380183 OK ( 2.18 sec) H2O-lsd-c_ic.inp -16.68704759380189 OK ( 1.56 sec) H2O-lsd-sl_ic.inp -16.68704759380183 OK ( 2.21 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-hfx-2 (27 of 237) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-mom-2 (29 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535885578 OK ( 1.72 sec) H2O-6.inp -17.14603641576939 OK ( 0.70 sec) H2-geo-1.inp -0.58531808517339 OK ( 1.36 sec) H2-geo-2.inp -1.12365243716354 OK ( 4.29 sec) H2-geo-3.inp -1.12364549811055 OK ( 3.60 sec) H2-geo-4.inp -1.09108573590438 OK ( 10.19 sec) H2-geo-5.inp -1.15154865141104 OK ( 25.79 sec) Cu.inp -64.51883502592329 OK ( 1.51 sec) H2O-debug-1.inp -8.12084591824419 OK ( 4.57 sec) H2O-debug-2.inp -16.00183627256370 OK ( 1.75 sec) H2O-debug-3.inp -15.74262975087414 OK ( 1.13 sec) H2O-debug-4.inp -15.74262975087414 OK ( 1.32 sec) C2H4-meta.inp -14.34735860769278 OK ( 1.73 sec) test-pdb.inp -115.77996962493069 OK ( 4.85 sec) H2O+SC.inp - OK ( 3.18 sec) spin_restraint.inp -4.63868802466902 OK ( 4.35 sec) H2O-meta_g.inp -17.16168353864566 OK ( 7.37 sec) H2O-meta_hydro.inp -77.65379785725685 OK ( 7.18 sec) H2O-7.inp -17.14737299477586 OK ( 2.71 sec) H2O_wavelet_free.inp -16.59417144697735 OK ( 1.99 sec) H2O_wavelet_free2.inp -16.58217277102578 OK ( 1.94 sec) H2O_wavelet_XZ.inp -16.58705134777258 OK ( 1.65 sec) NO2-EFG-1.inp 0.2895206349772472E+00 OK ( 1.47 sec) H2O-8.inp -16.99998002341023 OK ( 1.51 sec) H2O-9.inp -17.16151288983608 OK ( 10.98 sec) H.inp -0.40345508311902 OK ( 1.54 sec) basis_none_1.inp -17.10569678703753 OK ( 16.40 sec) basis_none_2.inp -17.11076726662870 OK ( 11.79 sec) cell-1.inp -21.0495583581 OK ( 1.50 sec) cell-2.inp -21.0496558677 OK ( 1.35 sec) He3_multi_ddapc.inp -7.33496694548836 OK ( 2.51 sec) N.inp -9.66927782045851 OK ( 1.02 sec) N_notfixedMM.inp -9.66080047890004 OK ( 0.96 sec) h2o-otdiag.inp -17.09951347001770 OK ( 4.20 sec) h2o-diag.inp -16.10105776220371 OK ( 0.69 sec) h2o-diag-sub.inp -17.10796281400148 OK ( 1.50 sec) h2o-otdiag-lsd.inp -12.43939517292134 OK ( 4.92 sec) H2O-extpot.inp -17.140002715561561 OK ( 6.04 sec) H-extpot.inp 0.367583149161544 OK ( 2.21 sec) H2O-analytic_vee.inp -17.165089831978857 OK ( 8.38 sec) H2O-read_cube.inp -17.165069594465493 OK ( 4.78 sec) 2H2O_meta_welltemp.inp -34.16302155141457 OK ( 4.80 sec) ND3_meta_welltemp.inp -11.80921591725915 OK ( 2.54 sec) H2O-gapw.inp -17.13880431623739 OK ( 3.45 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-gpw-4 (21 of 237) done in 216.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-gw (30 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28412117 OK ( 0.84 sec) si8_broy_stm.inp -30.92831595105472 OK ( 6.03 sec) si8_broy_wc.inp 1902.3466930253 OK ( 4.33 sec) si8_broy_wc_crazy.inp 149.4749285604 OK ( 5.30 sec) si8_broy_wc_crazy_ene.inp 154.1072048901 OK ( 5.45 sec) si8_broy_dav_t300.inp -30.97124289405600 OK ( 6.68 sec) si8_broy_dav_t300_r.inp -31.06536104799905 OK ( 10.15 sec) si8_broy_dav_t5000_r.inp -31.15851464023388 OK ( 6.61 sec) si8_broy_dav_t300_lsd.inp -30.97300207092855 OK ( 12.44 sec) si8_broy_std_md.inp -31.06548770704130 OK ( 16.04 sec) si8_broy_dav_md.inp -31.07283550679369 OK ( 15.93 sec) si8_broy_davsparse_md.inp -31.06607603272758 OK ( 14.90 sec) si8_broy_ch.inp -30.95911274380944 OK ( 12.59 sec) mao_1.inp -34.30168601782028 OK ( 17.44 sec) mao_2.inp -34.30168601782028 OK ( 17.14 sec) mao_3.inp -34.30168601782028 OK ( 17.84 sec) mao_4.inp -16.76483187199740 OK ( 19.10 sec) mao_5.inp -17.15424637319670 OK ( 5.11 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-gpw-8 (22 of 237) done in 205.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-rel (31 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -17.082601806552358 OK ( 20.63 sec) H2O_grad_gpw.inp -17.082584775511833 OK ( 32.60 sec) H2_H2_no_freeHFX.inp -2.307711033963856 OK ( 7.88 sec) O2_dyn.inp -31.653804574525587 OK ( 34.79 sec) O2_dyn_mme.inp 0.62545275 OK ( 31.42 sec) CH3_dyn_screen.inp -7.038334441642632 OK ( 52.39 sec) MOM_MP2_geoopt.inp -16.803428438888318 OK ( 44.95 sec) H2O_MD_mme.inp -17.056807611536872 OK ( 17.81 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-mp2-grad (13 of 237) done in 248.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-admm-qps (32 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420860661 OK ( 4.12 sec) H2O-field-gopt-lsd.inp -16.84348812830098 OK ( 7.22 sec) H2O-field.inp -15.90320150373297 OK ( 1.10 sec) H2O-field-lsd.inp -15.92914916395194 OK ( 1.89 sec) HF-field.inp -24.70767796237120 OK ( 9.41 sec) HF-field-gopt.inp -24.70292863028881 OK ( 26.07 sec) HF-field-debug.inp - OK ( 46.04 sec) HF-dfilter-debug.inp - OK ( 25.73 sec) HF-dfield-gopt.inp -24.70417205608731 OK ( 19.38 sec) HF-dfield.inp -24.70404339826419 OK ( 9.28 sec) HF-dfield-debug.inp - OK ( 41.35 sec) HF-loc-field.inp -24.70412191165753 OK ( 10.19 sec) HF-loc-field-gopt.inp -24.72100063320886 OK ( 29.50 sec) HF-loc-field-debug.inp - OK ( 23.14 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-p-efield (17 of 237) done in 264.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-sccs-1 (33 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764180 OK ( 7.25 sec) hcn_ts_r.inp 0.0841824039 OK ( 7.27 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 6.42 sec) hcn_ts_fix_e.inp -0.0641025094 OK ( 14.94 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 14.65 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 14.76 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 14.59 sec) hcn_md.inp -16.50121471893108 OK ( 8.99 sec) hcn_meta_coord.inp -16.65113632018283 OK ( 10.34 sec) hcn_meta_chaincoord.inp -16.64019903523857 OK ( 10.31 sec) hcn_meta_chaincoord_kind.inp -16.64019903523857 OK ( 10.32 sec) H2O_meta_pop.inp -17.15519751358827 OK ( 10.43 sec) H2O_meta_langevin.inp -17.16840567027318 OK ( 12.74 sec) Au13ico_mtd.inp -433.32355790137478 OK ( 19.02 sec) Au12_rmsd_AB_mtd.inp -397.79481882169375 OK ( 14.08 sec) Au12_rmsd_A_mtd.inp -397.77606915974530 OK ( 13.72 sec) H2O-tpss_lsd.inp -34.34058398102034 OK ( 9.31 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-gpw-2-3 (23 of 237) done in 211.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-kp-1 (34 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.160124539933861 OK ( 23.73 sec) RI_RPA_H2O_overlap_metric.inp -17.159915456243091 OK ( 20.66 sec) RI_RPA_CH3.inp -7.416548172701915 OK ( 30.74 sec) RI_RPA_H2O_SYRK.inp -17.160124539933861 OK ( 24.12 sec) RI_RPA_minimax_H_atom.inp -0.510122901484683 OK ( 5.27 sec) RI_RPA_H2O_minimax.inp -17.160123825539188 OK ( 24.21 sec) RI_RPA_H2O_im_time_minimax.inp -17.160043265155597 OK ( 6.01 sec) RI_RPA_H2O_PBE0.inp -17.137291323356905 OK ( 24.41 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.139647828523231 OK ( 30.90 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463745401 OK ( 5.74 sec) RPA_kpoints_H2O.inp -17.384611910789133 OK ( 30.47 sec) RPA_kpoints_H2O_non_zero_group_sizes.inp -17.384611923796520 OK ( 40.54 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-ri-rpa (19 of 237) done in 275.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-kp-3 (35 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.85331 OK ( 42.06 sec) ch2o_pbe_rks_t_tddfpt.inp 3.17512 OK ( 46.38 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.90427 OK ( 50.46 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.15874 OK ( 44.41 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87158 OK ( 40.88 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.87076 OK ( 30.51 sec) no_pbe_uks_d_tddfpt.inp 0.12287 OK ( 24.83 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-tddfpt-2 (16 of 237) done in 284.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-slab (36 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190562E-003 OK ( 51.75 sec) water-micro-helium-therminit.inp 1.0713749938279218E-003 OK ( 53.61 sec) w512_pint_nose.inp 9.5780711530210212 OK ( 2.96 sec) w512_pint_gle.inp -3.5646497002020916 OK ( 4.00 sec) w512_pint_pile.inp 0.86626194213386865 OK ( 4.85 sec) w512_pint_piglet.inp 74.121568533050052 OK ( 35.93 sec) w512_pint_qtb_fp0.inp 0.74500234403956522 OK ( 5.89 sec) w512_pint_qtb_fp1.inp 0.69230596409899015 OK ( 6.40 sec) w512_pint_qtb_fp1-1.restart 1.2482810107205857 OK ( 7.70 sec) centroid_velocity_init.inp 0.32999751991202325 OK ( 0.68 sec) he32_density.inp -6.8432379611996051E-005 OK ( 7.67 sec) he32_only_worm.inp -7.4218580526706133E-005 OK ( 32.45 sec) he32_only_worm_restart.inp -7.4132839644739642E-005 OK ( 13.01 sec) water-in-helium-worm.inp -4.2331644539136525E-004 OK ( 32.64 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Pimd/regtest-2 (12 of 237) done in 289.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/ATOM/regtest-pseudo (37 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812326306 OK ( 2.33 sec) H2O_pao_exp.inp -17.202700832965455 OK ( 14.06 sec) H2O_pao_fock.inp -17.202700809205822 OK ( 34.08 sec) H2O_pao_rotinv.inp -17.202692125278475 OK ( 78.53 sec) H2O_pao_eq_prim.inp -17.202700829851949 OK ( 1.17 sec) H2O_pao_gth.inp -17.202684748185426 OK ( 32.14 sec) H2O_pao_exp_cluster.inp -17.202700830164321 OK ( 1.35 sec) H2O_pao_exp_cluster_sp.inp -17.202700282382480 OK ( 1.11 sec) H2O_pao_exp_sp.inp -17.202700439655057 OK ( 1.11 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 31.56 sec) H2O_pao_exp_hybrid.inp -17.202700830084268 OK ( 6.10 sec) H2O_pao_fock_hybrid.inp -17.202700806798717 OK ( 9.97 sec) H2O_pao_rotinv_hybrid.inp -17.202694074012321 OK ( 26.54 sec) H2O_pao_gth_hybrid.inp -17.202681595944735 OK ( 3.76 sec) H2O_ref2.inp -17.202822380853700 OK ( 2.26 sec) H2O_pao_rotinv_restart.inp -17.202811345573608 OK ( 2.29 sec) H2O_pao_check_grad.inp - OK ( 16.69 sec) H2O_pao_mixing.inp -17.204697953022386 OK ( 21.56 sec) H2O_pao_minimal.inp -17.140031230468164 OK ( 2.89 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-pao-2 (15 of 237) done in 301.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300646942 OK ( 6.42 sec) si8_kerker.inp -31.15224294850914 OK ( 6.34 sec) si8_pulay.inp -31.16058546016053 OK ( 6.50 sec) si8_broy.inp -31.14863007616833 OK ( 6.48 sec) si8_pulay_md.inp -31.16148751725101 OK ( 24.03 sec) si8_pulay_skip.inp -31.16145405088848 OK ( 11.69 sec) si8_pulay_reduce.inp -31.16058546016045 OK ( 6.35 sec) si8_pulay_restore.inp -31.16058546016053 OK ( 6.41 sec) si8_pulay_inverse.inp -31.16058546016054 OK ( 6.69 sec) si8_pulay_inv_dbcsr.inp -31.16058546015533 OK ( 6.46 sec) si8_pulay_off.inp -33.01431207828877 OK ( 6.38 sec) si8_pmix_nosmear_mocubes.inp -31.18760296982239 OK ( 6.32 sec) si8_pulay_mocubes.inp -31.16058546016053 OK ( 6.39 sec) si7c_kerker_test4.inp -32.89092890918081 OK ( 8.00 sec) si7c_kerker_test4_nopmix.inp -32.96309487108206 OK ( 7.77 sec) si7c_pulay_gapw.inp -32.83710556023750 OK ( 10.08 sec) si7c_broy_gapw.inp -32.76991775855271 OK ( 11.52 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474205771 OK ( 14.30 sec) si7c_broy_gapw_a04_restart.inp -32.70494373736452 OK ( 2.56 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168871440 OK ( 14.16 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-gpw-5 (25 of 237) done in 187.00 sec Missing file TEST_FILES_RESET in DFTB/regtest-scc-2 ? Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/DFTB/regtest-scc-2 (39 of 237) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/DFTB/regtest-scc (38 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-kg H2_MD.inp -3.154884777254836 OK ( 21.81 sec) H2_MD-2.inp -3.154887170486454 OK ( 17.51 sec) H2_MD-3.inp -2.128219667685898 OK ( 12.17 sec) H2-libxc.inp -3.045352311648390 OK ( 1.10 sec) H2-libxc-ot.inp -3.045352311439545 OK ( 4.27 sec) H2-libxc-diag.inp -3.045352311652287 OK ( 2.27 sec) geo-phase-1.inp -2.229629926991726 OK ( 27.16 sec) geo-phase-2.inp - OK ( 0.21 sec) H2_KG-1.inp -3.085715086489010 OK ( 1.33 sec) H2_KG-2.inp -3.226998423854687 OK ( 5.38 sec) H2_H2O-xcLC.inp -18.143825547885850 OK ( 2.04 sec) H2_H2O-xcLLP.inp -18.143534964747051 OK ( 2.05 sec) H2_H2O-xcPW86.inp -18.143043340247040 OK ( 2.11 sec) H2_H2O-xcPW91.inp -18.142668216945410 OK ( 2.14 sec) H2_H2O-xcT92.inp -18.143724634599984 OK ( 2.05 sec) H2_H2O-xcLLP_ec.inp -18.1323810074 OK ( 2.11 sec) H2_H2O_ks.inp -18.130229622911159 OK ( 4.16 sec) H2_H2O_lsks.inp -18.130225854904943 OK ( 3.39 sec) H2_H2O_ec.inp -18.4641086282 OK ( 5.31 sec) H2_H2O_ecprim.inp -18.4071025433 OK ( 4.15 sec) 2H2O_ecmao.inp -34.0838901711 OK ( 16.78 sec) 2H2O_ecmao2.inp -34.5024586833 OK ( 109.91 sec) H2-none.inp -3.359679563626015 OK ( 3.37 sec) H2_H2O-vdW.inp -18.149003390914359 OK ( 2.20 sec) H2_H2O-lri.inp 0.00011458 OK ( 9.11 sec) H2_H2O-kglri.inp -18.315742963889345 OK ( 9.74 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-kg (20 of 237) done in 290.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913258755 OK ( 20.33 sec) H2O_sccs_td_cd5_fg.inp -17.23638536454363 OK ( 24.95 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-sccs-1 (33 of 237) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-gpw-3 (40 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089238 OK ( 2.49 sec) H2O-hfx-2.inp -75.88215405089241 OK ( 2.58 sec) H2O-hfx-3.inp -75.90339016479477 OK ( 2.58 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 7.50 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 7.31 sec) H2O_pw.inp -3.7204188635 OK ( 5.66 sec) 4H2O-disk.inp -301.75610704462127 OK ( 9.02 sec) 4H2O-mix-disk-ram.inp -301.75610704462127 OK ( 9.06 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704462127 OK ( 19.30 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 20.97 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 12.44 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 12.88 sec) H2O-hfx-atprop.inp -16.95511512921175 OK ( 2.66 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 11.77 sec) H2O-hfx-ls-rtp.inp -16.83980778496522 OK ( 6.21 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496522 OK ( 6.32 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 10.06 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 12.02 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-hfx (26 of 237) done in 172.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-ot (41 of 237) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-gpw-1 (42 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-kp-3 cc1.inp -45.38964266770496 OK ( 47.09 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-kp-3 (35 of 237) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-ps-implicit-2-1 (43 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 2.79 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 2.71 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 2.83 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 4.22 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 4.18 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 2.92 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 3.15 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 3.06 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.20 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.41 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.44 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 1.32 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.28 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 1.31 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 1.35 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 1.38 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 2.99 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 2.94 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 3.12 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 2.85 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 3.19 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 3.16 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 4.61 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 2.84 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 2.80 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 2.92 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 2.91 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 2.89 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 2.98 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 3.16 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 3.19 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 3.14 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 3.11 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 3.16 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 3.19 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 6.59 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 6.54 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 7.23 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 7.06 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 5.21 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 12.63 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 4.84 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 5.22 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 1.66 sec) UO2-4x4x4-core-shell-debug.inp 0.0000024837 OK ( 2.04 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 1.64 sec) UO2-4x4x4-autofit.inp -948.240950199940926 OK ( 2.04 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.30 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.49 sec) UO2-2x2x2-coord-0.inp -77.461096471996356 OK ( 0.29 sec) UO2-2x2x2-coord-1.inp -77.461096471996356 OK ( 0.27 sec) UO2-2x2x2-coord-2.inp -77.461096471996385 OK ( 0.32 sec) UO2-2x2x2-coord-3.inp -77.461096471996242 OK ( 0.29 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482422874 OK ( 0.27 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-7-1 (28 of 237) done in 188.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-rtp-3 (44 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 82.57 sec) Ar_2.inp -1055.79170847236605 OK ( 7.64 sec) Ar_3.inp -1055.30526447111060 OK ( 7.69 sec) Al_1_4.inp -8.27931596226289 OK ( 36.52 sec) H_sym.inp - OK ( 2.13 sec) cc1.inp -45.64761389790360 OK ( 38.84 sec) cc2.inp -46.03625569798415 OK ( 40.86 sec) C_bs.inp -11.26359819449279 OK ( 4.12 sec) C_band1.inp -45.08915810859662 OK ( 15.56 sec) C_band2.inp -45.08915810859662 OK ( 14.35 sec) C_band3.inp -45.08903830930058 OK ( 20.99 sec) ccn1.inp 12.8455 OK ( 14.07 sec) ccn2.inp 12.8456 OK ( 17.73 sec) ccn3.inp 3.7586 OK ( 7.11 sec) ccn4.inp 3.7586 OK ( 9.48 sec) cc2_lri.inp -55.63725191368329 OK ( 36.66 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-kp-2 (14 of 237) done in 366.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-dft-vdw-corr-3 (45 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24953726498480 OK ( 28.06 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94460291504248 OK ( 29.03 sec) h2o_pbe0_admm-none_mom_s2.inp -16.85700206144971 OK ( 37.14 sec) h2o_pbe0_admm-none_t1.inp -16.95601021348503 OK ( 48.61 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87732775152199 OK ( 41.30 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-mom-2 (29 of 237) done in 188.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-opt (46 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718063E-002 OK ( 0.30 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629521E-002 OK ( 0.35 sec) h2o_pint_qs_nve.inp -17.137404051108653 OK ( 11.62 sec) h2o_pint_qs_nose.inp -17.129537082523928 OK ( 12.13 sec) h2o_pint_qs_nose_restart.inp -17.129536881299590 OK ( 12.13 sec) h2o_pint_exact_harm.inp 2.8526159182178158E-003 OK ( 0.24 sec) h2o_pint_rpmd.inp 1.1503487725277883E-002 OK ( 0.24 sec) he32_only.inp -6.8432379611996051E-005 OK ( 57.67 sec) he32_only_restart.inp -6.9355037438371308E-005 OK ( 57.62 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 58.42 sec) water-in-helium-restart.inp 1.0716120146125484E-003 OK ( 55.74 sec) water-in-helium-lastforce.inp 1.0708166830830854E-003 OK ( 57.53 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Pimd/regtest-1 (11 of 237) done in 372.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-hfx-block (47 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.137164502731139 OK ( 24.95 sec) G0W0_H2O_PBE_ev_sc.inp -17.102011700622224 OK ( 25.73 sec) G0W0_OH_PBE_ev_sc.inp -16.449688523011815 OK ( 25.85 sec) G0W0_H2O_PBE_ev_sc_RI_HFX.inp -13.159626708391411 OK ( 24.79 sec) G0W0_H2O_PBE_periodic.inp -17.143194694009974 OK ( 16.08 sec) G0W0_H2O_PBE_pade.inp 16.38 OK ( 24.13 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-gw (30 of 237) done in 146.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-ls-rtp (48 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083291513 OK ( 12.81 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798082859475 OK ( 35.17 sec) H2O-ADMMP-OPTX.inp -16.85527517093382 OK ( 3.90 sec) H2O-ADMMS.inp -16.85334183947312 OK ( 5.40 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905327 OK ( 37.94 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257290 OK ( 47.03 sec) O2-triplett-ADMMS.inp -31.21968910688680 OK ( 10.30 sec) H2O-ADMMS-OPTX.inp -16.85655784132827 OK ( 4.67 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-admm-qps (32 of 237) done in 163.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QMMM/SE/regtest-force-mixing (49 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954554 OK ( 1.33 sec) base2.inp -4.08611630192435 OK ( 12.96 sec) base3.inp -4.08519715577319 OK ( 23.97 sec) str1.inp -32.71070364300919 OK ( 5.38 sec) str2.inp -32.71070076838452 OK ( 35.64 sec) str3.inp -4.08511848831294 OK ( 38.59 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/DFTB/regtest-scc-2 (39 of 237) done in 122.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-xc (50 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-kp-1 c_1.inp -45.10384660417800 OK ( 13.64 sec) c_2.inp -45.68042106170799 OK ( 25.30 sec) c_3.inp -45.66762356228014 OK ( 16.30 sec) c_4.inp -45.66762356228014 OK ( 16.23 sec) c_5.inp -46.02680478900361 OK ( 9.16 sec) c_6.inp -45.65758013574603 OK ( 8.80 sec) c_gapw.inp -302.06260708401373 OK ( 23.52 sec) c_gapwxc.inp -45.66746891705009 OK ( 19.40 sec) cn_1.inp -49.27303752714624 OK ( 22.26 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-kp-1 (34 of 237) done in 160.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-hfx-wfn-fitting (51 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74956799 OK ( 33.89 sec) hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 34.03 sec) hbn3_1h2o_dipcor_ff.inp 13.98723226 OK ( 35.08 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.32531993 OK ( 34.07 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 29.34 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-slab (36 of 237) done in 170.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-tddfpt (52 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-gpw-1 Ar.inp -21.04944232945006 OK ( 1.09 sec) NO2_lsd.inp -41.80953286582599 OK ( 3.34 sec) Ar-2.inp -21.04944232945006 OK ( 1.12 sec) Ar-3.inp -21.04610871679238 OK ( 0.77 sec) H2O_tddfpt.inp - OK ( 6.02 sec) H2O-tddfpt-saop.inp -17.25120086999037 OK ( 13.48 sec) Ar-4.inp -21.02354170107187 OK ( 2.07 sec) Ar-5.inp -20.99356122928001 OK ( 0.99 sec) pyridine.inp -57.88808977114638 OK ( 2.46 sec) Ar-12.inp -20.98454527375586 OK ( 0.33 sec) Ar-6.inp -63.10192148105188 OK ( 0.70 sec) Ar-7.inp -63.10192148105187 OK ( 0.70 sec) Ar-8.inp -63.10192148105187 OK ( 0.70 sec) Ar-9.inp -63.29915444324067 OK ( 1.18 sec) Ar-10.inp -63.29916456439324 OK ( 0.99 sec) Ar-11.inp -63.29916456439325 OK ( 1.05 sec) Ar-13.inp -21.19887771998747 OK ( 2.52 sec) K2.inp -0.37652979291129 OK ( 2.00 sec) H2.inp -1.06345574964568 OK ( 0.45 sec) H2O-geoopt.inp -17.15265558923488 OK ( 2.52 sec) H2O-fixed.inp -17.15247383311388 OK ( 2.53 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.84 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.82 sec) H2-inpp.inp - OK ( 0.60 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.83 sec) core_pp_1.inp -17.06757316657722 OK ( 0.45 sec) core_pp_2.inp -16.52445511125475 OK ( 0.72 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.19 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.81 sec) Ar-fine-1.inp -21.10344502369165 OK ( 0.55 sec) H2O-none.inp -17.64549062021283 OK ( 0.52 sec) H2O-noheader.inp -17.64549062021283 OK ( 0.47 sec) h4.t1.inp -2.09271001057167 OK ( 0.71 sec) h4.t2.inp -1.16908577342979 OK ( 0.79 sec) h4.t3.inp -2.02728809228231 OK ( 0.80 sec) h4.t4.inp 2.20545334176722 OK ( 0.77 sec) h4.t5.inp -2.09271001057167 OK ( 0.61 sec) h2.t1.inp -1.13667556231479 OK ( 7.59 sec) h2.t2.inp -1.13667556231480 OK ( 7.57 sec) Li2-0-SCF-PBE.inp -3.49794779473778 OK ( 31.16 sec) Li2-1-nSCF-EV.inp -3.56444711606907 OK ( 1.16 sec) Li2-2-nSCF-EV93.inp -3.88603502173859 OK ( 1.17 sec) Li2-3-nSCF-EV93.inp 0.054495957291 OK ( 1.19 sec) Li2-4-nSCF-EV93.inp -0.128988862489 OK ( 1.20 sec) Ne_debug.inp -34.33457110273914 OK ( 3.48 sec) ghost_md.inp 0.00000000000000 OK ( 3.62 sec) hf.inp -19.51410572351094 OK ( 0.46 sec) He_PBE.inp -1.14398524502663 OK ( 1.41 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-gpw-1 (42 of 237) done in 146.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-libxc (53 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105673133 OK ( 53.76 sec) H2plus2_implicit_md.inp -0.480570779543834 OK ( 38.86 sec) Hplus_dbl_cstr_md.inp -0.240556884150053 OK ( 20.73 sec) H2O_dbl_cstr_otcg.inp -17.21985837788911 OK ( 23.01 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-ps-implicit-2-1 (43 of 237) done in 140.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-ps-implicit-2-2 (54 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732554 OK ( 0.52 sec) ch2o-2.inp -5.75087368892706 OK ( 0.20 sec) ch2o-3.inp -5.75463060809440 OK ( 0.70 sec) H+.inp 0.23499952947293 OK ( 0.45 sec) ch2o-4.inp -5.75087369849486 OK ( 0.62 sec) ch2o-5.inp -5.75463063389102 OK ( 2.06 sec) ch2o.inp -5.75087391751536 OK ( 0.18 sec) ch2o-r.inp -5.75087391754637 OK ( 0.14 sec) ch2o-p.inp -5.75087391754637 OK ( 0.19 sec) co.inp -5.04980895105760 OK ( 0.11 sec) h2o-1.inp -130.55701160134808 OK ( 3.04 sec) h2o-2.inp -130.54671489579789 OK ( 2.31 sec) h2o-3.inp -130.53135445145844 OK ( 2.80 sec) h2o-4.inp -130.55701245809595 OK ( 3.02 sec) h2o.inp -130.41378131485649 OK ( 1.30 sec) h2o_hb_corr.inp -12.22019537999130 OK ( 2.99 sec) ch2o-ot1.inp -5.75817760657269 OK ( 0.39 sec) ch2o-ot2.inp -5.60300975790436 OK ( 0.32 sec) ch2o-ot3.inp -5.74238713882780 OK ( 0.37 sec) ch2o-ot4.inp -5.71482283252282 OK ( 0.34 sec) ch2o-ot6.inp -5.72519022607777 OK ( 0.30 sec) h2o-5.inp -130.55701160134808 OK ( 3.62 sec) test-lsd.inp -5.75878702495207 OK ( 1.33 sec) fa_atprop.inp -5.75463073188988 OK ( 0.52 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.19 sec) h2o_atprop.inp -130.55609411129299 OK ( 9.24 sec) h2o_md.inp -130.43511524968508 OK ( 5.58 sec) h2o_emd.inp -4.06522754234820 OK ( 4.38 sec) h2o_rtp.inp -4.06552855730937 OK ( 1.55 sec) c2h2_emd_mix.inp -3.91584441338064 OK ( 5.45 sec) h2o_hb_corr_1.inp -12.22019537999130 OK ( 2.87 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 2.97 sec) h2o_disp1.inp -130.41378131485649 OK ( 1.75 sec) h2o_disp2.inp -130.75835613183924 OK ( 1.69 sec) h2o_disp3.inp -130.76542984866683 OK ( 7.46 sec) h2o-6.inp -131.25337252595807 OK ( 6.87 sec) h2o-7.inp -131.26536755467671 OK ( 10.01 sec) h2o-atprop1.inp -130.77763634728421 OK ( 10.22 sec) h2o-atprop2.inp -131.68099550861837 OK ( 10.25 sec) h2o-atprop3.inp -131.33465894123020 OK ( 6.85 sec) c_kp1.inp -13.76936383448731 OK ( 16.34 sec) c_kp2.inp -13.76786043591555 OK ( 11.64 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/DFTB/regtest-scc (38 of 237) done in 168.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-gpw-3 H+.inp 0.01842623370778 OK ( 0.80 sec) H+.TI.inp 0.01842623370778 OK ( 0.79 sec) He2H-.inp -0.64219584186817 OK ( 0.72 sec) H+-bloechl.inp 0.01842328533378 OK ( 0.56 sec) He2H-bloechl-md.inp -0.53855807719422 OK ( 1.40 sec) He2H-bloechl.inp -0.33998448719961 OK ( 0.72 sec) H2O-bloechl.inp -17.15579833538233 OK ( 4.46 sec) H2O-bloechl-Spl.inp -17.15578542659976 OK ( 4.56 sec) H2O-bloechl-restraint.inp -17.14839328274392 OK ( 5.24 sec) CN.inp 0.751382 OK ( 0.87 sec) rsgrid-dist-1.inp -1.71460240870923 OK ( 3.64 sec) 2H2O_bsse.inp -0.000221 OK ( 2.22 sec) 2H2O_bsse_r.inp -0.000221 OK ( 1.55 sec) 3H2O_bsse.inp -1.271091 OK ( 4.19 sec) 3H2O_bsse_multi_LIST.inp -1.271091 OK ( 4.16 sec) OH-H2O-bsse.inp -0.112213 OK ( 10.53 sec) H2O-langevin-1.inp -17.14549194477158 OK ( 1.73 sec) H2O-langevin-2.inp -17.14566019283182 OK ( 1.15 sec) H2O-ref-1.inp -17.14023455321826 OK ( 2.40 sec) H2O-ref-2.inp -17.14023455852142 OK ( 1.36 sec) H2O-ata.inp -17.14619628848062 OK ( 1.49 sec) CN-lowdin.inp 1.000000 OK ( 0.82 sec) H-ROKS.inp -0.47437344090953 OK ( 1.03 sec) N-ROKS.inp -9.72861898224367 OK ( 1.25 sec) O2-ROKS.inp -31.86289250210088 OK ( 4.79 sec) H+solv1.inp -0.10460403923646 OK ( 3.37 sec) H2O-solv.inp -14.76967241572266 OK ( 3.52 sec) H2O-solv2.inp -14.76967241572266 OK ( 3.58 sec) H2O-xc_none.inp -13.34544335665429 OK ( 2.70 sec) dynamics.inp -15.53408184165369 OK ( 0.76 sec) CH3OH.inp - OK ( 0.78 sec) rsgrid-dist-2.inp -17.15330028497962 OK ( 3.04 sec) rsgrid-dist-3.inp -16.47649111001191 OK ( 3.55 sec) dynamics-2.inp -17.19699427513455 OK ( 3.83 sec) ghost_overlap.inp -17.10554013166113 OK ( 2.44 sec) ghost_overlap_vdw.inp -17.10561530236843 OK ( 2.28 sec) NO2-mulliken.inp 1.000000 OK ( 4.01 sec) NO2-lowdin.inp 1.000000 OK ( 3.98 sec) O2-UKS-GPW-relax_multip.inp -31.86509210046758 OK ( 1.22 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069235402 OK ( 8.63 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209571111 OK ( 26.94 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-gpw-3 (40 of 237) done in 161.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-gpw-6-2 (56 of 237) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QMMM/QS/regtest-1 (55 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-rel h2o-1.inp -75.93975427735067 OK ( 9.24 sec) h2o-2.inp -75.93978939363011 OK ( 9.34 sec) h2o-3.inp -75.94409355454647 OK ( 31.25 sec) h2o-4.inp -75.95928403944411 OK ( 34.64 sec) h2o-5.inp -75.51398967181463 OK ( 31.99 sec) Hg_rel.inp -19596.66535615441899 OK ( 115.13 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-rel (31 of 237) done in 236.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-12 (57 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543724 OK ( 0.70 sec) geo_opt_cg_2pnt.inp -35.282422123859682 OK ( 0.72 sec) geo_opt_cg_fit.inp -35.282422125840142 OK ( 1.46 sec) geo_opt_cg_gold.inp -35.282422125930708 OK ( 1.31 sec) geo_opt_lbfgs.inp -35.282422125160878 OK ( 0.42 sec) cell_opt_direct_bfgs.inp -35.644084205321576 OK ( 1.31 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340704 OK ( 1.44 sec) cell_opt_direct_cg_gold.inp -35.644084195146640 OK ( 3.96 sec) cell_opt_direct_lbfgs.inp -35.644084204254483 OK ( 0.72 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653557 OK ( 4.40 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084151345723 OK ( 2.25 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203937716 OK ( 5.56 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084203717632 OK ( 4.59 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084203654643 OK ( 1.82 sec) cs_geo_opt_bfgs.inp -34.165775691654964 OK ( 0.91 sec) cs_geo_opt_cg_2pnt.inp -34.165775860241929 OK ( 0.79 sec) cs_geo_opt_cg_fit.inp -34.165775838192239 OK ( 2.00 sec) cs_geo_opt_cg_gold.inp -34.165775835825720 OK ( 1.86 sec) cs_geo_opt_lbfgs.inp -34.165775670048284 OK ( 0.37 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233505 OK ( 1.42 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049034 OK ( 1.15 sec) cs_cell_opt_direct_cg_gold.inp -34.187395868578747 OK ( 3.28 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212142 OK ( 0.54 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767869 OK ( 2.42 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395836786287 OK ( 1.42 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859430424 OK ( 2.86 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395845080722 OK ( 1.82 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395786326405 OK ( 1.42 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266753 OK ( 0.83 sec) cell_sym_cubic.inp -129.122479135135876 OK ( 2.65 sec) cell_sym_hexagonal.inp -129.052065320816524 OK ( 3.22 sec) cell_sym_monoclinic.inp -129.286370323030326 OK ( 3.06 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702923540 OK ( 2.78 sec) cell_sym_none.inp -129.286370332914828 OK ( 3.02 sec) cell_sym_orthorhombic.inp -129.286369453590851 OK ( 2.78 sec) cell_sym_rhombohedral.inp -129.034371050829350 OK ( 2.32 sec) cell_sym_tetragonal_ab.inp -129.236924324824713 OK ( 2.59 sec) cell_sym_tetragonal_ac.inp -129.221950279007785 OK ( 2.60 sec) cell_sym_tetragonal_bc.inp -129.123186086817924 OK ( 2.11 sec) cell_sym_tetragonal.inp -129.236924324824713 OK ( 2.54 sec) cell_sym_triclinic.inp -129.286370332914828 OK ( 3.10 sec) cell_opt_constraint_none.inp -1210.562919201307068 OK ( 2.17 sec) cell_opt_constraint_xy.inp -1210.460826328303938 OK ( 2.72 sec) cell_opt_constraint_z.inp -1210.524637046745738 OK ( 2.02 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-opt (46 of 237) done in 118.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-lvlshift (58 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-ot C2H4-init.inp -12.67942274233262 OK ( 0.61 sec) C2H4.inp -13.40449179372094 OK ( 3.63 sec) He2_ddapc_constraint.inp -5.12409717641053 OK ( 4.57 sec) He2_ddapc_constraint-2.inp -45.93939057443978 OK ( 4.63 sec) He2_ddapc_constraint-3.inp -6.83736408150817 OK ( 5.91 sec) He2_none.inp -5.14307655580282 OK ( 2.42 sec) He2_none_full_all.inp -5.14633419449011 OK ( 5.46 sec) He2_none_full_single.inp -5.14635296460526 OK ( 4.90 sec) He2_none_full_inverse.inp -5.14635321481884 OK ( 4.71 sec) He2_lumos.inp - OK ( 13.11 sec) H2O-geo-ot-evals.inp -16.79779859561366 OK ( 1.96 sec) H2O-geo-ot-mols.inp -33.56384349082006 OK ( 3.51 sec) H2O-geo-ot-pdos.inp -17.11010057083332 OK ( 7.00 sec) H2O-geo-pdos.inp -17.11090886162137 OK ( 5.76 sec) H2O-geo-pdos_comp.inp -17.11090886166301 OK ( 9.13 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083329 OK ( 10.58 sec) H2O-geo-pdos_comp_list.inp -17.11090886166301 OK ( 9.04 sec) H2O-geo-ot-lumo-all.inp -17.08951226957504 OK ( 6.25 sec) sic_ddapc_rt.inp -13.49756230182660 OK ( 2.31 sec) He2_ddapc_constraint-4.inp -5.11306984458335 OK ( 4.58 sec) H2-BECKE-MD.inp -1.22343353229853 OK ( 23.42 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115980 OK ( 12.67 sec) sic_energy.inp -16.68885651350377 OK ( 1.11 sec) C2H4-elf.inp -13.40989428665442 OK ( 2.27 sec) He_a_xyz.inp -2.79892971636464 OK ( 0.39 sec) He_a_xz.inp -2.79892418663782 OK ( 0.41 sec) He_a_yz.inp -2.79892418663782 OK ( 0.42 sec) He_a_xy.inp -2.79892418663782 OK ( 0.41 sec) He_a_x.inp -2.79893091482718 OK ( 0.41 sec) He_a_y.inp -2.79893091482718 OK ( 0.41 sec) He_a_z.inp -2.79893091482718 OK ( 0.41 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-ot (41 of 237) done in 173.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104414310 OK ( 18.99 sec) H2-block-02.inp -5.92585104414310 OK ( 18.98 sec) H2-block-03.inp -5.92585104414310 OK ( 18.87 sec) H2-block-04.inp -5.92585104414310 OK ( 19.33 sec) H2-block-05.inp -6.05772455347396 OK ( 4.60 sec) H2-block-06.inp -5.79943194406133 OK ( 35.60 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-hfx-block (47 of 237) done in 121.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-embed (60 of 237) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-plus_u (59 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/ATOM/regtest-pseudo C-HF-q4.inp 0.0493498924 OK ( 29.63 sec) H-B3LYP-q1.inp 2.5421527970 OK ( 25.79 sec) O-B97-q6.inp 0.0006817004 OK ( 24.90 sec) O-PBE0-q6.inp 2055.4452427152 OK ( 49.80 sec) O_KG.inp 0.9385716531E-01 OK ( 0.10 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.12 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.47 sec) C_nlcc_3.inp 21.5247899883 OK ( 8.77 sec) C_nlcc_4.inp 1226.0074674575 OK ( 48.82 sec) upf1.inp -5.352864657647 OK ( 2.32 sec) upf2.inp -5.363886120382 OK ( 1.40 sec) ecp1.inp -5.362932801635 OK ( 0.11 sec) ecp2.inp -5.362932801635 OK ( 0.09 sec) ecp3.inp -14.882766372377 OK ( 0.13 sec) C_basis1.inp -37.747721651890 OK ( 0.59 sec) C_basis2.inp -37.728835366125 OK ( 0.10 sec) C_basis3.inp -13.923782735900 OK ( 0.62 sec) C_grb.inp -5.360945665362 OK ( 0.84 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/ATOM/regtest-pseudo (37 of 237) done in 205.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-ps-implicit-1-3 (61 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.03330689863472 OK ( 8.30 sec) argon06.inp -85.19494678034609 OK ( 4.21 sec) argon07.inp -85.02985035983619 OK ( 10.89 sec) argon08.inp -85.02799062154810 OK ( 10.55 sec) argon09.inp -85.03363749232179 OK ( 5.82 sec) argon10.inp -85.03362446785526 OK ( 6.02 sec) argon11.inp -84.67837136853497 OK ( 11.30 sec) argon12.inp -84.67843111943687 OK ( 15.25 sec) argon13.inp -84.82011288593009 OK ( 7.75 sec) argon14.inp -84.69943317947255 OK ( 4.07 sec) argon-beef.inp -42.46387625350552 OK ( 15.69 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.56 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 3.10 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 9.74 sec) dftd3bj_t4.inp -84.2983390350 OK ( 6.27 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-dft-vdw-corr-3 (45 of 237) done in 129.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-admm-4 (62 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718460 OK ( 7.72 sec) wfn_mix_1.inp -16.04727679179750 OK ( 3.33 sec) wfn_mix_2.inp -17.19408422718462 OK ( 14.72 sec) wfn_mix_loc-0.inp -17.18852591875699 OK ( 11.94 sec) wfn_mix_loc-1.inp -16.86459883778871 OK ( 5.43 sec) wfn_mix_loc_mark-0.inp -17.18852591875699 OK ( 11.46 sec) wfn_mix_loc_mark-1.inp -16.75084004876576 OK ( 3.62 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 10.32 sec) H2O-delta-01.inp -16.81088193410584 OK ( 22.60 sec) H2O-delta-02.inp -17.17819891050733 OK ( 10.33 sec) H2O-delta-03.inp -16.81088185881392 OK ( 23.56 sec) H2O-delta-04.inp -17.17819854564469 OK ( 11.18 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 10.20 sec) H2O_added_mos_emd.inp -17.16616425765393 OK ( 6.24 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-rtp-3 (44 of 237) done in 162.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/ATOM/regtest-1 (63 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964072633 OK ( 17.03 sec) CH3-PBE0.inp -7.36936246289284 OK ( 11.88 sec) CH3-PBE0_TC.inp -7.35880126708424 OK ( 29.49 sec) CH4-HSE06.inp -8.07752172778448 OK ( 10.91 sec) CH4-PBE0.inp -8.07859057522439 OK ( 8.26 sec) CH4-PBE0_TC.inp -8.06493647353966 OK ( 17.68 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-hfx-wfn-fitting (51 of 237) done in 100.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-gw-ic-model (64 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.05 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.04 sec) 1He_PBE0.inp -2.894541926125 OK ( 0.05 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.06 sec) 3He_PBE.inp -1.898978064584 OK ( 0.03 sec) 3He_PBEsol.inp -1.865368393941 OK ( 0.06 sec) 3He_PBE0.inp -1.898189558770 OK ( 0.05 sec) 3He_PBEsol0.inp -1.874085008704 OK ( 0.05 sec) 1Ne_PBE.inp -128.831202892088 OK ( 0.05 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.06 sec) 1Ne_PBE0.inp -128.836041444428 OK ( 0.06 sec) 1Ne_PBEsol0.inp -128.596981446280 OK ( 0.06 sec) 1H2_PBE.inp -1.15888443194966 OK ( 18.51 sec) 3H2_PBE.inp -0.79527067237464 OK ( 32.34 sec) 1H2_PBEsol.inp -1.14060061541862 OK ( 19.42 sec) 3H2_PBEsol.inp -0.77570074529717 OK ( 33.45 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-xc (50 of 237) done in 114.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-almo-md (65 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055452 OK ( 7.01 sec) H2O-ls-emd-ewindow.inp 0.05293807927656 OK ( 4.74 sec) H2O-ls-emd-ngs.inp -17.02550719537104 OK ( 2.44 sec) H2O-ls-rtp-bch.inp -17.08907706661389 OK ( 2.68 sec) H2O-ls-rtp.inp -17.08907732640687 OK ( 4.67 sec) H2O-ls-rtp-scf-restart.inp -17.08907732640687 OK ( 1.25 sec) H2O-ls-emd-scf-restart.inp -17.08906866055452 OK ( 1.77 sec) H2O-ls-emd-mcweeny.inp -17.08906866055452 OK ( 6.11 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336028 OK ( 1.87 sec) emd-KG.inp -18.11820168793887 OK ( 3.74 sec) H2plus-ls-rtp.inp -0.52809706445746 OK ( 3.29 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 3.02 sec) H2O-ls-emd-mixing.inp -17.08894042535899 OK ( 11.09 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556817139 OK ( 85.78 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-ls-rtp (48 of 237) done in 149.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-pao-1 (66 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.664207876421E+03 OK ( 104.97 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 21.88 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QMMM/SE/regtest-force-mixing (49 of 237) done in 130.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-ri-mp2 (67 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249490 OK ( 20.89 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698964 OK ( 21.09 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272540 OK ( 21.41 sec) si8_noort_broy_wc_direct_ene.inp 555.1772190225 OK ( 22.28 sec) si8_lsd_broy_stm.inp -30.92831595105473 OK ( 9.71 sec) si8_lsd_broy_wc_ene.inp 1440.4657848944 OK ( 7.94 sec) si8_lsd_broy_wc.inp 2032.3804935060 OK ( 8.14 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-gpw-6-2 (56 of 237) done in 116.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-almo-2 (68 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886946 OK ( 42.18 sec) H2O_mixed_periodic_planar.inp -17.23057683721552 OK ( 46.85 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192665 OK ( 27.03 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-ps-implicit-2-2 (54 of 237) done in 119.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525916 OK ( 7.18 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448824592 OK ( 5.61 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205540836 OK ( 5.75 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448824592 OK ( 5.62 sec) MD-1.inp -8.09070010079473 OK ( 21.97 sec) MD-2_OT.inp -8.08815690665304 OK ( 21.91 sec) MD-2_no_OT.inp -8.08817594703765 OK ( 22.27 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-admm-4 (62 of 237) done in 96.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 1.62 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 1.59 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.17 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.20 sec) water_massive.inp -0.643671130135E+01 OK ( 0.90 sec) water_3_dist_startC.inp -0.145189973904E-03 OK ( 1.70 sec) acn-3.inp - OK ( 1.00 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.27 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.25 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.29 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.23 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 1.05 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.51 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 1.01 sec) test_pair.inp -0.138093943980071 OK ( 0.14 sec) test_ub1.inp 3.217393655177664 OK ( 0.03 sec) test_ub2.inp 2.580760859555949 OK ( 0.05 sec) mfi.inp 0.433855168086E+00 OK ( 1.71 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 1.65 sec) water_3_dist_inter2.inp -0.150416431077E-03 OK ( 1.74 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 1.65 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.27 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.26 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.50 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.51 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 1.63 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 1.62 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 1.16 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 1.17 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 1.20 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 1.17 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 1.19 sec) water_3_dist_2_restr.inp 0.705966204146E-03 OK ( 1.52 sec) interface.inp -0.582242994901E+00 OK ( 0.21 sec) interface-2.inp - OK ( 0.19 sec) mfi_geo.inp 0.1229559807 OK ( 1.06 sec) mfi_geo2.inp 0.0119785072 OK ( 1.77 sec) mfi_geo3.inp 0.0000039863 OK ( 2.15 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.91 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.92 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.89 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.95 sec) argon_opt_cell.inp -0.1961397827 OK ( 18.11 sec) argon_opt_cell_ks.inp -0.1951755595 OK ( 14.05 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 1.48 sec) Si_tersoff.inp -4.9278652447 OK ( 3.12 sec) nptf_ortho.inp -0.168009364820E+01 OK ( 0.73 sec) nptf_ortho_screen.inp -0.168087079778E+01 OK ( 0.74 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.35 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.35 sec) ch4legendre.inp 0.000337730329915 OK ( 0.03 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.32 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-12 (57 of 237) done in 108.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-nonortho (69 of 237) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-gapw-4 (70 of 237) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QMMM/SE/regtest (71 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109222237 OK ( 13.08 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 13.22 sec) c2h2-gpw-off.inp -12.47387109222237 OK ( 13.04 sec) c2h2-gpw-off.inp 0.261219 OK ( 12.71 sec) c2h2-gpw-reduce.inp -12.47387109222237 OK ( 12.95 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 12.91 sec) c2h2-gpw-restore.inp -12.47387109222237 OK ( 12.82 sec) c2h2-gpw-restore.inp 0.261219 OK ( 13.27 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-lvlshift (58 of 237) done in 110.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-7-2 (72 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581178 OK ( 6.25 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251469095 OK ( 6.51 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833454131 OK ( 5.88 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251473407 OK ( 13.52 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581175 OK ( 4.84 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833454521 OK ( 11.63 sec) H2O-tpssx_libxc.inp -33.88300963207325 OK ( 3.87 sec) diamond_br89_libxc_uks.inp -11.06581614935770 OK ( 54.48 sec) diamond_br89_libxc.inp -11.06581614935770 OK ( 27.22 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-libxc (53 of 237) done in 140.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205270836 OK ( 0.61 sec) H2O-qmmm-gauss-1.inp -16.70851092183909 OK ( 9.21 sec) H2O-qmmm-gauss-2.inp -16.86188849951898 OK ( 1.34 sec) H2O-qmmm-gauss-3.inp -16.83342020737358 OK ( 1.55 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 2.83 sec) H2O-qmmm-gauss-5.inp -16.86188849951898 OK ( 1.32 sec) H2O-qmmm-gauss-6.inp -16.78375982392698 OK ( 1.32 sec) H2O-qmmm-gauss-7.inp -16.89896479547879 OK ( 1.26 sec) H2O-qmmm-gauss-8.inp -16.87501328402681 OK ( 1.31 sec) H2O-qmmm-gauss-9.inp -16.69361998788066 OK ( 1.16 sec) H2O-qmmm-gauss-10.inp -16.76034008277381 OK ( 0.99 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 1.80 sec) H2O-qmmm-gauss-12.inp -16.85836829399452 OK ( 1.43 sec) H2O-qmmm-gauss-13.inp -16.67363982385438 OK ( 3.00 sec) H2O-qmmm-none-1.inp -16.8984814277 OK ( 2.19 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 6.11 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 1.33 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 2.68 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 2.67 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 4.29 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 4.40 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414134167 OK ( 27.47 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620359775 OK ( 39.22 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QMMM/QS/regtest-1 (55 of 237) done in 134.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.604250E+00 OK ( 6.50 sec) H2O_tddfpt-t-1.inp 0.300284E+00 OK ( 8.98 sec) NO_tddfpt-s-1.inp 0.399639E+00 OK ( 21.14 sec) NO_tddfpt-t-1.inp 0.375288E+00 OK ( 21.66 sec) H2O_tddfpt-s-2.inp 0.547986E+00 OK ( 6.41 sec) H2O_tddfpt-t-2.inp 0.548674E+00 OK ( 7.28 sec) NO_tddfpt-t-2.inp 0.409701E+00 OK ( 20.68 sec) H2O_tddfpt-s-3.inp 0.549866E+00 OK ( 5.89 sec) H2O_tddfpt-t-3.inp 0.588369E+00 OK ( 8.49 sec) NO_tddfpt-s-3.inp 0.504784E+00 OK ( 17.18 sec) NO_tddfpt-t-3.inp 0.443382E+00 OK ( 20.68 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-tddfpt (52 of 237) done in 153.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-hybrid-4 (75 of 237) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-hfx-periodic (74 of 237) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-nmr-uks-1 (73 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388133893 OK ( 3.24 sec) H2O-rks-otcg.inp 0.00810424612549 OK ( 4.39 sec) H2O-uks-diag.inp 0.00708260994891 OK ( 3.49 sec) H2O-uks-otcg.inp 0.00708256762768 OK ( 6.67 sec) H2O-rks-diag-mulliken.inp 0.04016461184284 OK ( 3.34 sec) H2O-rks-otcg-mulliken.inp 0.04016161498672 OK ( 4.92 sec) H2O-uks-diag-mulliken.inp 0.04340477284228 OK ( 3.79 sec) H2O-uks-otcg-mulliken.inp 0.04340807278576 OK ( 5.74 sec) H2O-rks-diag-lowdin.inp 0.03063888608549 OK ( 1.51 sec) H2O-rks-otcg-lowdin.inp 0.03063889566710 OK ( 0.47 sec) H2O-uks-diag-lowdin.inp 0.03279091877786 OK ( 2.19 sec) H2O-uks-otcg-lowdin.inp 0.03279099850672 OK ( 2.66 sec) H2O-rks-u_ramping.inp 0.04016157930728 OK ( 10.58 sec) H2O-uks-u_ramping.inp 0.04016672580872 OK ( 17.12 sec) H2O-rks-u_ramping_reset.inp 0.04016030393032 OK ( 13.74 sec) H2O-uks-u_ramping_reset.inp 0.04016518529319 OK ( 22.84 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-plus_u (59 of 237) done in 117.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/ATOM/regtest-1 Ac.inp -24338.791030114269 OK ( 0.12 sec) Ag.inp -5315.691187428924 OK ( 0.59 sec) Al.inp -242.815232497784 OK ( 0.40 sec) Am.inp -30427.792798442668 OK ( 0.73 sec) Ar.inp -526.694446799818 OK ( 0.35 sec) As.inp -2260.822276847684 OK ( 0.51 sec) At.inp -21838.167125322841 OK ( 0.11 sec) Au.inp -19017.203789898453 OK ( 0.22 sec) Ba.inp -8135.267022793160 OK ( 0.18 sec) Be.inp -12.028666750855 OK ( 0.09 sec) Bi.inp -21538.492056252835 OK ( 0.80 sec) B.inp -24.642996122822 OK ( 0.41 sec) Bk.inp -29092.102935137078 OK ( 0.39 sec) Br.inp -2573.230344502085 OK ( 0.09 sec) Ca.inp -36.624348718726 OK ( 0.12 sec) Cd.inp -4755.162250522530 OK ( 0.07 sec) Ce.inp -7580.953295739648 OK ( 0.30 sec) Cf.inp -32945.088998311359 OK ( 0.15 sec) C.inp -37.800453482379 OK ( 0.36 sec) Cl.inp -12.014421996940 OK ( 0.12 sec) Cm.inp -32145.587504856023 OK ( 0.15 sec) Co.inp -1380.064008932944 OK ( 0.31 sec) Cr.inp -1048.280115347609 OK ( 0.37 sec) Cs.inp -7783.852858867011 OK ( 0.53 sec) Cu.inp -1660.947580362267 OK ( 0.58 sec) Dy.inp -12424.359254432462 OK ( 0.44 sec) Er.inp -13365.376348109774 OK ( 0.36 sec) Es.inp -28975.418149043566 OK ( 0.06 sec) Eu.inp -11038.900942216267 OK ( 0.43 sec) Fe.inp -1269.185907354050 OK ( 0.08 sec) F.inp -24.155930244393 OK ( 0.10 sec) Fm.inp -31274.345815344714 OK ( 0.38 sec) Fr.inp -24256.533496930751 OK ( 0.42 sec) Ga.inp -141.305136524845 OK ( 0.16 sec) Gd.inp -10382.687670791607 OK ( 0.34 sec) Ge.inp -2076.605271023547 OK ( 0.76 sec) He.inp -2.855160426154 OK ( 0.06 sec) Hf.inp -14315.157855084753 OK ( 0.28 sec) Hg.inp -18489.969415112191 OK ( 0.82 sec) H.inp -0.457648648451 OK ( 0.06 sec) Ho.inp -12061.463640656393 OK ( 0.40 sec) I.inp -6277.337937891362 OK ( 0.05 sec) In.inp -5742.002592064520 OK ( 0.49 sec) Ir.inp -16809.392853649319 OK ( 0.56 sec) K.inp -599.894767798057 OK ( 0.07 sec) Kr.inp -1202.238539503368 OK ( 0.14 sec) La.inp -8907.178393448130 OK ( 0.15 sec) Li.inp -7.448964316275 OK ( 0.04 sec) Lr.inp -33560.761446558725 OK ( 0.24 sec) Lu.inp -13847.754838319977 OK ( 0.17 sec) Md.inp -32034.920390459156 OK ( 0.22 sec) Mg.inp -199.838235999814 OK ( 0.06 sec) Mn.inp -1148.426745992360 OK ( 0.31 sec) Mo.inp -7.280764062212 OK ( 0.12 sec) Na.inp -162.164361900050 OK ( 0.83 sec) Nb.inp -3788.706944734594 OK ( 0.28 sec) Nd.inp -9285.360557295484 OK ( 0.77 sec) Ne.inp -128.741292431383 OK ( 0.59 sec) Ni.inp -1507.584369129009 OK ( 0.52 sec) N.inp -54.324392743876 OK ( 0.15 sec) No.inp -32781.062987846984 OK ( 0.17 sec) Np.inp -26324.227023421892 OK ( 0.16 sec) O.inp -74.916452218172 OK ( 0.13 sec) Os.inp -16293.593739778926 OK ( 0.27 sec) Pa.inp -25009.637645804240 OK ( 0.30 sec) Pb.inp -19523.620036653541 OK ( 0.56 sec) Pd.inp -4937.941493761913 OK ( 0.61 sec) P.inp -341.025422074612 OK ( 1.02 sec) Pm.inp -9651.249736044891 OK ( 0.40 sec) Po.inp -20670.502303047502 OK ( 0.36 sec) Pr.inp -8895.969300207931 OK ( 0.32 sec) Pt.inp -16995.855824396462 OK ( 0.30 sec) Pu.inp -27028.459891878916 OK ( 0.64 sec) Ra.inp -14723.104398983769 OK ( 0.14 sec) Rb.inp -2936.319637163678 OK ( 0.62 sec) Re.inp -15779.783125021482 OK ( 0.18 sec) Rh.inp -4682.991529519685 OK ( 0.10 sec) Rn.inp -21819.776384259432 OK ( 0.82 sec) Ru.inp -4438.882360361493 OK ( 0.33 sec) Sb.inp -6310.230407621430 OK ( 0.30 sec) Sc.inp -758.665287388328 OK ( 0.25 sec) Se.inp -2401.120959563847 OK ( 0.44 sec) Si.inp -289.360567005379 OK ( 0.36 sec) S.inp -398.093297681921 OK ( 0.49 sec) Sm.inp -10038.122558654823 OK ( 0.61 sec) Sn.inp -6019.814831869663 OK ( 0.39 sec) Sr.inp -3129.388218546488 OK ( 0.29 sec) Ta.inp -14795.474901677388 OK ( 0.40 sec) Tb.inp -11229.649115708366 OK ( 0.22 sec) Tc.inp -4206.714144398885 OK ( 0.17 sec) Te.inp -6614.277191170427 OK ( 0.48 sec) Th.inp -24362.665311389937 OK ( 0.53 sec) Ti.inp -849.069869775765 OK ( 0.39 sec) Tl.inp -18964.980392422724 OK ( 0.21 sec) Tm.inp -12943.673231341219 OK ( 0.60 sec) U.inp -25598.130377186040 OK ( 1.01 sec) V.inp -941.660675122608 OK ( 0.09 sec) W.inp -15283.018032218422 OK ( 0.38 sec) Xe.inp -5307.534782330826 OK ( 0.32 sec) Yb.inp -13395.794054369173 OK ( 0.20 sec) Y.inp -3333.557345854181 OK ( 0.16 sec) Zn.inp -1699.535304184783 OK ( 0.11 sec) Zr.inp -3536.662607697581 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/ATOM/regtest-1 (63 of 237) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-gapw (76 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012413 OK ( 24.21 sec) Ar_mixed_planar.inp -21.07446762463987 OK ( 21.61 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739782 OK ( 3.86 sec) Ar_spatial_dep_dielec.inp -33.08869360710988 OK ( 17.83 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132566 OK ( 48.30 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-ps-implicit-1-3 (61 of 237) done in 120.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-ot-1 (78 of 237) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-nmr-6 (77 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.40 OK ( 44.17 sec) IC_wavefunction_update.inp -2.50 OK ( 38.63 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-gw-ic-model (64 of 237) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QMMM/QS/regtest-cdft (79 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966911984 OK ( 1.66 sec) H2_pao_exp.inp -1.160920889690757 OK ( 20.91 sec) H2_pao_fock.inp -1.160920879042799 OK ( 19.12 sec) H2_pao_rotinv.inp -1.160920882472070 OK ( 5.81 sec) H2_pao_gth.inp -1.160920853941532 OK ( 12.14 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 8.24 sec) H2_pao_exp_checkgrad.inp - OK ( 2.89 sec) H2_pao_fock_checkgrad.inp - OK ( 5.23 sec) H2_pao_rotinv_checkgrad.inp - OK ( 3.49 sec) H2_pao_gth_checkgrad.inp - OK ( 10.88 sec) H2_pao_fock_checkforces.inp - OK ( 6.14 sec) H2_pao_rotinv_checkforces.inp - OK ( 6.11 sec) H2O_hybrid_ML.inp -17.187378917628561 OK ( 2.48 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-pao-1 (66 of 237) done in 114.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/SE/regtest-2-2 (80 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845206653663 OK ( 22.93 sec) almo-md-full-x-then-scf.inp -136.986095053499241 OK ( 32.65 sec) almo-md-no-aspc.inp -136.473484271103132 OK ( 11.63 sec) xalmo-scf-md.inp -136.705599282831685 OK ( 22.72 sec) almo-md.inp -136.622582483465891 OK ( 12.95 sec) almo-md-wannier.inp -136.473478972490227 OK ( 8.65 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-almo-md (65 of 237) done in 116.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-gapw-1 (81 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.056222251243572 OK ( 22.40 sec) RI_MP2_H2O_MME.inp -17.054236985397800 OK ( 3.71 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399834358 OK ( 7.20 sec) RI_MP2_CH3.inp -7.285019528816030 OK ( 27.14 sec) opt_basis_O_ext_init.inp -0.09704622640880 OK ( 11.27 sec) opt_basis_O_auto_gen.inp -0.09700205795195 OK ( 12.53 sec) opt_basis_O_num_func.inp -0.09706589676624 OK ( 11.29 sec) RI_MP2_CH3_auto.inp -7.284947608511059 OK ( 28.38 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-ri-mp2 (67 of 237) done in 129.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-ps-implicit-1-1 (82 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420359 OK ( 0.27 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482423017 OK ( 0.33 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549252 OK ( 0.49 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310725 OK ( 0.53 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672387 OK ( 0.58 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547741795 OK ( 0.56 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333299 OK ( 0.59 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839907 OK ( 0.60 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699706 OK ( 0.75 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184935005 OK ( 0.70 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535751 OK ( 0.46 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410289 OK ( 0.47 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843827 OK ( 0.55 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997920 OK ( 0.56 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055763 OK ( 0.62 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735594 OK ( 0.52 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515105977 OK ( 0.70 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522631 OK ( 0.68 sec) UO2-switch2binary_restart-1.inp -77.426302152735047 OK ( 0.65 sec) UO2-switch2binary_restart-2.inp -77.379440574247951 OK ( 0.64 sec) UO2-switch2binary_restart-3.inp -77.372160495540058 OK ( 0.67 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184137358864 OK ( 0.80 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600962788167 OK ( 0.68 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969918737930 OK ( 1.55 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440298183958134 OK ( 1.40 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246617041 OK ( 2.05 sec) UO2-2x2x2-genpot_units.inp -77.461096432231173 OK ( 0.78 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232752 OK ( 0.51 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309457 OK ( 1.13 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722132 OK ( 0.65 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950220080 OK ( 1.46 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455303 OK ( 0.46 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101333 OK ( 1.37 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618482 OK ( 0.61 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020459837 OK ( 1.67 sec) UO2-2x2x2-cascade-1.inp -77.223324647984839 OK ( 3.76 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455303 OK ( 0.45 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043114780 OK ( 0.60 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089653 OK ( 0.50 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549252 OK ( 0.47 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266336 OK ( 0.64 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972923 OK ( 0.52 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232752 OK ( 0.51 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377141 OK ( 0.62 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543729 OK ( 0.56 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549252 OK ( 0.50 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915493 OK ( 0.64 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499316 OK ( 0.49 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070566 OK ( 0.77 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774068065 OK ( 0.37 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070651 OK ( 0.38 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827853711 OK ( 2.87 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827850187 OK ( 0.41 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827854677 OK ( 0.33 sec) UO2-4x4x4-fixd.inp -619.588154772235043 OK ( 1.28 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 1.82 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 1.93 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 2.59 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 1.70 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-7-2 (72 of 237) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-pao-4 (83 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-nonortho graphite.inp -0.192814784355E+02 OK ( 1.89 sec) graphite2.inp -0.192700098595E+02 OK ( 2.13 sec) graphite3.inp -0.192814784355E+02 OK ( 1.89 sec) graphite-stm.inp - OK ( 16.66 sec) graphite-lumo.inp -15.517030 OK ( 4.42 sec) graph_b111.inp 2.15955388E+01 OK ( 24.05 sec) graph_b111_gapw.inp 1.70661153E+01 OK ( 41.20 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-nonortho (69 of 237) done in 98.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-pod (84 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 2.69 sec) CH4-PBE0_TC.inp -7.94392207396051 OK ( 6.92 sec) CH3-PBE0_TC.inp -7.34351803812911 OK ( 8.75 sec) CH3-PBE0_TC_LRC.inp -7.35848767040132 OK ( 13.92 sec) CH4-PBE0_TC_LRC.inp -7.96099821194745 OK ( 10.23 sec) farming-1.inp - OK ( 15.00 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853361 OK ( 2.00 sec) Ne-periodic-shortrange.inp -772.98184640121008 OK ( 13.62 sec) wB97X-V.inp -1.11098988553660 OK ( 4.77 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-hybrid-4 (75 of 237) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-5 (85 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.90 sec) mol.inp -0.713831957463E+02 OK ( 20.92 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.34 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.32 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.11 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.10 sec) water_3_fdbg.inp -348.94150458005095 OK ( 2.24 sec) water_3_fdbg_inv.inp -352.12828908277061 OK ( 2.83 sec) water_3_full.inp -12.8190719912 OK ( 1.42 sec) water_3_full_num.inp -12.8190719693 OK ( 1.41 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 6.47 sec) water_3_walls.inp -0.127764135533E+02 OK ( 6.56 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 6.54 sec) zwitt.inp -0.336338875788E+02 OK ( 6.18 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 7.70 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 8.20 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 9.14 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 10.59 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QMMM/SE/regtest (71 of 237) done in 103.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-nmr-1 (86 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504501118 OK ( 3.65 sec) H2O-trunc-auto.inp -75.99943504501118 OK ( 3.59 sec) H2O-coul-0.inp -76.02314790926955 OK ( 2.72 sec) H2O-trunc-auto-md.inp -0.752385976551E+02 OK ( 5.36 sec) CH3-trunc-auto.inp -39.13005531258012 OK ( 5.03 sec) CH3-trunc-1.inp -39.36116309552326 OK ( 6.74 sec) CH3-trunc-auto-md.inp -0.387264302018E+02 OK ( 11.52 sec) CH3-coul-0.inp -39.39910229689079 OK ( 6.25 sec) h2o-respa.inp -76.02310918725360 OK ( 30.31 sec) h2o-respa_restart.inp -76.02267217093710 OK ( 20.46 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-hfx-periodic (74 of 237) done in 102.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681317E+03 OK ( 7.69 sec) O2-UKS-NMR-2.inp 0.681804E+03 OK ( 8.56 sec) O2-UKS-NMR-3.inp 0.681173E+03 OK ( 7.71 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 3.69 sec) O2-UKS-NMR-5.inp 0.681804E+03 OK ( 8.61 sec) O2-UKS-NMR-6.inp 0.681804E+03 OK ( 8.55 sec) O2-UKS-NMR-7.inp 0.681071E+03 OK ( 8.32 sec) O2-UKS-NMR-8.inp 0.681804E+03 OK ( 8.21 sec) O2-UKS-NMR-9.inp 0.681173E+03 OK ( 7.57 sec) O2-UKS-NMR-10.inp 0.681071E+03 OK ( 8.41 sec) O2-UKS-NMR-11.inp 0.681804E+03 OK ( 8.75 sec) O2-UKS-NMR-12.inp 0.679905E+03 OK ( 8.45 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-nmr-uks-1 (73 of 237) done in 102.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-almo-1 (88 of 237) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-ot-2 (87 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QMMM/QS/regtest-cdft HeH-water-noconstraint.inp -2.95332848940708 OK ( 9.41 sec) HeH-water-cdft-state-1.inp - OK ( 19.35 sec) HeH-water-cdft-state-2.inp - OK ( 14.41 sec) HeH-water-mixed-cdft-1.inp 0.318940758387 OK ( 6.08 sec) HeH-water-mixed-cdft-2.inp 0.318940758387 OK ( 8.23 sec) HeH-water-mixed-cdft-3.inp -2.564762048008541 OK ( 16.85 sec) HeH-water-mixed-cdft-4.inp -2.564762048011928 OK ( 22.52 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QMMM/QS/regtest-cdft (79 of 237) done in 102.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-1-4 (89 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-ot-1 H2O.inp -17.13993164015303 OK ( 1.83 sec) H2O-print.inp -17.13993164015303 OK ( 3.76 sec) H2O-OT-1.inp -17.13993288492857 OK ( 2.75 sec) H2O-OT-2.inp -17.13993271168259 OK ( 2.35 sec) H2O-OT-3.inp -17.14010565282612 OK ( 8.10 sec) H2O-OT-4.inp -17.13983663781181 OK ( 1.33 sec) H2O-OT-5.inp -17.14028119979587 OK ( 0.77 sec) H2O-OT-6.inp -17.14023441029536 OK ( 4.38 sec) H2-1.inp -0.81434928939886 OK ( 3.69 sec) H2-2.inp -0.80551808334119 OK ( 3.00 sec) H2-3.inp -0.81893458480537 OK ( 3.75 sec) Ar-14.inp -20.95260103651541 OK ( 0.51 sec) Ar-15.inp -20.94915328744440 OK ( 0.72 sec) Ar-16.inp -20.95260103651541 OK ( 0.49 sec) Ar-17.inp -20.94915310647808 OK ( 0.56 sec) Ar-18.inp -20.95260103651541 OK ( 0.49 sec) Ar-19.inp -20.94915329488925 OK ( 0.66 sec) Ar-20.inp -20.95260103651541 OK ( 0.49 sec) Ar-21.inp -20.94915329581157 OK ( 0.64 sec) H2O-7.inp -16.61131961071498 OK ( 0.66 sec) H2O-8.inp -16.81098264028681 OK ( 2.73 sec) H2O-9.inp -16.81101028499618 OK ( 1.67 sec) H2O-10.inp -16.81101154767016 OK ( 1.99 sec) H2O-OT-ASPC-1.inp -17.13993294716181 OK ( 4.17 sec) H2O-OT-ASPC-2.inp -17.13994191007623 OK ( 3.35 sec) H2O-OT-ASPC-3.inp -17.13994199188305 OK ( 4.77 sec) H2O-OT-ASPC-4.inp -17.13994198373086 OK ( 4.66 sec) H2O-OT-ASPC-5.inp -17.13993068757215 OK ( 2.47 sec) H2O-OT-ASPC-6.inp -17.13941008471566 OK ( 2.30 sec) H2O-bs_input.inp -17.13993294311398 OK ( 2.15 sec) H2O-broyden-1.inp -17.16150836007282 OK ( 4.54 sec) H2O-broyden-2.inp -17.16049547859620 OK ( 3.62 sec) H2O-inverse_up.inp -17.14017488226970 OK ( 3.68 sec) H2O-magnetic.inp 0.00000000 OK ( 1.49 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-ot-1 (78 of 237) done in 106.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/SE/regtest-3-4 (90 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 3.57 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 2.09 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 3.67 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 3.39 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 3.06 sec) no-gapw-1.inp 0.239535E+04 OK ( 8.24 sec) no-gapw-2.inp 0.134947E+05 OK ( 4.04 sec) no-gapw-3.inp 0.135134E+05 OK ( 4.76 sec) no-gapw-4.inp 0.329469E+03 OK ( 7.51 sec) no-gapw-5.inp 0.163574E+05 OK ( 2.59 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 3.38 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 3.66 sec) no-gapw-1-distributed.inp 0.239542E+04 OK ( 8.60 sec) no-gapw-1-replicated.inp 0.239542E+04 OK ( 8.66 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 3.70 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 3.26 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 2.41 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 1.39 sec) no-gapw-gpw-1.inp 0.162123E+04 OK ( 1.88 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.78 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 5.57 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 5.51 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-nmr-6 (77 of 237) done in 106.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-mp2-3 (91 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-gapw-4 CO.inp -111.98853660284745 OK ( 1.76 sec) CO_xastpxfh.inp -92.34078808086294 OK ( 5.12 sec) CO_xastpxfh_locall.inp -92.76703520816129 OK ( 6.71 sec) CO_xastpxfh_150Ry.inp -92.84739365620375 OK ( 7.18 sec) CO_xastpxfh_pdos.inp -92.34078808086294 OK ( 6.30 sec) H2O_gpw.inp -17.10774257571010 OK ( 5.71 sec) Ne-BP.inp -128.04346037104062 OK ( 8.19 sec) H2O_gpw_full_gapw.inp -17.10774257571010 OK ( 5.57 sec) H2O_Onopaw.inp -17.10774257571010 OK ( 5.56 sec) H2O_allnopaw.inp -16.14000416610354 OK ( 40.19 sec) H2O_Hnopaw_pp.inp -14.67461511723812 OK ( 1.24 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 1.86 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 2.00 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 2.05 sec) H2O_Onopaw_gop.inp -17.10699808931048 OK ( 5.11 sec) Fe.inp -1169.32261586004097 OK ( 1.50 sec) H2O_constant_extpot_GAPW.inp -17.15693243216039 OK ( 6.17 sec) H2O_uniform_efield_GAPW.inp -17.15696477358597 OK ( 8.02 sec) O2_xas_beta_spin.inp -20.79715367779710 OK ( 12.49 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-gapw-4 (70 of 237) done in 145.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-sccs-2 (92 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488257269 OK ( 3.86 sec) ZrF2-PM6.inp -986.05934590958077 OK ( 1.52 sec) Hg_cat.inp -17.60873200000000 OK ( 0.29 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.09 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.09 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.10 sec) Fe2.inp -841.18110698087844 OK ( 0.61 sec) FeC.inp -545.05816363206441 OK ( 0.34 sec) FeH_1cat.inp -427.83088810217504 OK ( 0.38 sec) FeH_7cat.inp -144.32569270051403 OK ( 0.40 sec) FeH_8cat.inp -46.77363824958212 OK ( 0.44 sec) FeH_9cat.inp 11798.83943644446481 OK ( 0.10 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968342579 OK ( 3.58 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488257269 OK ( 3.88 sec) CH3Cl2.inp -675.24590158166961 OK ( 2.11 sec) c2h5cl.inp -567.95662868872796 OK ( 19.97 sec) sio2.inp -655.26147156432035 OK ( 6.77 sec) stp1.inp -1789.84713338782649 OK ( 0.39 sec) stp2.inp -1866.80999960501958 OK ( 0.43 sec) stp3.inp -1830.57737362865964 OK ( 0.44 sec) stp4.inp -1855.59205973407984 OK ( 0.39 sec) stp6.inp -1789.84713338782649 OK ( 0.34 sec) scan_zn_1w_cp2k.inp -282.31129947389240 OK ( 3.77 sec) zn_1w_debug.inp -329.29454943704815 OK ( 18.29 sec) H2O-32.inp -10178.11028409540631 OK ( 5.97 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983702 OK ( 0.54 sec) 2h2o_disp1.inp -649.05174548613343 OK ( 0.27 sec) 2h2o_disp2.inp -649.05174548613343 OK ( 0.29 sec) 2h2o_disp3.inp -649.14047694570957 OK ( 0.71 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/SE/regtest-2-2 (80 of 237) done in 94.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-dm-ls-scf-3 (93 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414225 OK ( 1.44 sec) H2O-gapw-all.inp -75.88129901176879 OK ( 1.83 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.68 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.72 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.66 sec) H2O-gapwxc-gth.inp -17.16421780562203 OK ( 3.64 sec) H2S-gapw.inp -11.26886317833791 OK ( 1.12 sec) HF_gapw_all_LB.inp -98.78814781395279 OK ( 2.36 sec) OF_gapw_all_lsd_LB.inp -174.10093735008513 OK ( 3.98 sec) H-gapw-all.inp -0.49303180665610 OK ( 0.82 sec) He2-all.inp -5.00398521082519 OK ( 1.29 sec) He2-all-md.inp -5.02915069972339 OK ( 6.59 sec) H2O-gapw-gth-pvh.inp -17.16034506414225 OK ( 1.63 sec) H2O-gapw-all_noortho.inp -75.88145710711666 OK ( 3.03 sec) H2O-gapw-all_localize_noortho.inp 7.0317611595 OK ( 1.01 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 0.99 sec) Be_GAPW.inp -14.78558413889729 OK ( 0.85 sec) Na_atom.inp -154.80563563672177 OK ( 21.98 sec) h2o_dist.inp -17.10541211310301 OK ( 3.15 sec) H2S-gapw-gop.inp -11.25667348915549 OK ( 2.89 sec) H2S-gapw-ot.inp -11.03318649902916 OK ( 1.25 sec) H2S-gapw-gop-ot.inp -11.25777225793755 OK ( 3.20 sec) xrd.inp - OK ( 2.07 sec) HF_gapw_TPSS.inp -100.48458714812708 OK ( 51.55 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-gapw (76 of 237) done in 133.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-hole-funct (94 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649992117 OK ( 6.95 sec) almo-no-deloc.inp -137.557304848837788 OK ( 6.12 sec) s-almo-no-deloc.inp -376.100811006941512 OK ( 10.30 sec) FH-chain.inp -98.108319996672151 OK ( 7.40 sec) ion-pair.inp -115.006279649268350 OK ( 64.27 sec) LiF.inp -127.539319485642480 OK ( 22.99 sec) zero-electron-frag.inp -98.728605260047232 OK ( 11.71 sec) matrix-iterate.inp -127.379124535900800 OK ( 28.23 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-almo-2 (68 of 237) done in 164.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/MC/regtest (95 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200878434 OK ( 10.28 sec) CH3_GPW.inp -7.299545145780596 OK ( 17.67 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-mp2-3 (91 of 237) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/SE/regtest-3-2 (96 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049549434 OK ( 20.14 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-sccs-2 (92 of 237) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-bs (97 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725408212 OK ( 10.90 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726265902 OK ( 12.41 sec) Ar_mixed_cuboidal.inp -21.07447022552327 OK ( 24.57 sec) Ar_mixed_cylindrical.inp -21.07447169544875 OK ( 23.75 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467316 OK ( 3.21 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467316 OK ( 3.26 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550814 OK ( 7.56 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-ps-implicit-1-1 (82 of 237) done in 91.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-dft-filtermat (98 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 14.54 sec) JAC_us.inp -0.123302841454E+03 OK ( 14.81 sec) JAC_gen.inp -0.125331681881E+03 OK ( 16.10 sec) arginine.inp 0.109450724370E+00 OK ( 0.49 sec) arginine0.inp 0.115267385339E+00 OK ( 0.44 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.36 sec) water_reord.inp 0.183700943310E-02 OK ( 1.63 sec) phenobenz.inp 0.218738848255E+00 OK ( 0.56 sec) liquid.inp -0.857747949868E+02 OK ( 1.57 sec) wat125.inp -0.201482786158E+01 OK ( 0.64 sec) wat125_Tanneal.inp 125.767 OK ( 0.64 sec) wat125_Tanneal_restart.inp 443.013 OK ( 0.54 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 1.18 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.19 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.18 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.52 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 1.06 sec) acn-2.inp - OK ( 1.05 sec) H2OFe-5_75-2.inp - OK ( 0.52 sec) I3.inp 0.130398739829E+02 OK ( 0.32 sec) water_tip4p.inp -0.111390529409E-01 OK ( 2.07 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-5 (85 of 237) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-nmr-4 (99 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005037 OK ( 11.26 sec) H2_dist_0.9_pao.inp -1.153696829898634 OK ( 12.51 sec) H2_dist_1.2_pao.inp -1.105593015894115 OK ( 9.92 sec) H2_dist_0.9_GP.inp -1.153605590903861 OK ( 1.09 sec) H2_dist_0.9_NN.inp -1.153602373734488 OK ( 4.32 sec) H2_dist_0.9_LAZY.inp -1.153510619362615 OK ( 1.08 sec) H2_GP_pot_checkforces.inp - OK ( 7.30 sec) H2_GP_overlap_checkforces.inp - OK ( 6.49 sec) H2_GP_r12_checkforces.inp - OK ( 7.49 sec) H2_LAZY_checkforces.inp - OK ( 7.47 sec) H2_NN_r12_checkforces.inp - OK ( 9.89 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-pao-4 (83 of 237) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-gpw-7 (100 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 4.22 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 3.44 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 4.35 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 3.81 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 3.50 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 4.30 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 4.33 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 3.98 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 4.34 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 3.92 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 4.00 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 4.48 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 4.13 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 4.14 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 15.61 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-nmr-1 (86 of 237) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-pol (101 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-almo-1 almo-x.inp -137.653122944336587 OK ( 5.37 sec) almo-guess.inp -137.653042893416284 OK ( 13.41 sec) almo-scf.inp -137.652214083887714 OK ( 14.36 sec) almo-d.inp -85.963944793537408 OK ( 24.21 sec) almo-fullx.inp -137.653899517584364 OK ( 6.82 sec) almo-fullx-then-scf.inp -137.653043387705964 OK ( 10.63 sec) almo-then-wannier.inp -137.653091046048388 OK ( 7.32 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-almo-1 (88 of 237) done in 88.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668915369 OK ( 9.57 sec) Al2O3.inp -202.455703790501047 OK ( 4.74 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 6.26 sec) Co_complex.inp -134.129933982067996 OK ( 2.31 sec) N3_rp_md.inp -270.165560049583178 OK ( 15.65 sec) N3_dp_md.inp -270.165693708853269 OK ( 15.64 sec) N3_rp_dp_md.inp -270.165612978418778 OK ( 15.79 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/SE/regtest-3-4 (90 of 237) done in 75.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-ot-2 N3-1.inp -29.59821176173586 OK ( 0.67 sec) N3-2.inp -29.65932125329000 OK ( 3.04 sec) N3-3.inp -29.49104040772880 OK ( 3.49 sec) N3-4.inp -29.21393266863149 OK ( 3.77 sec) N3-5.inp -29.50636857428132 OK ( 6.60 sec) N3-6.inp -29.47155900842325 OK ( 3.66 sec) N3-7.inp -29.34245996467996 OK ( 4.47 sec) N3-8.inp -27.49588880557764 OK ( 2.94 sec) N3-9.inp -29.51855255859065 OK ( 2.63 sec) N3-10.inp -29.76885496571989 OK ( 1.87 sec) H2O-sic-ad-1.inp -16.09479367270069 OK ( 1.01 sec) H2O-sic-ad-2.inp -16.19211475612121 OK ( 1.25 sec) H-1.inp -0.48747822927140 OK ( 0.57 sec) H-2.inp -0.48747588716604 OK ( 0.50 sec) H2O-1.inp -15.42239209734337 OK ( 0.52 sec) H2O.inp -17.16150637178127 OK ( 2.33 sec) H2O-dist-1.inp -34.28553811387586 OK ( 1.11 sec) H2O-dist-2.inp -34.28553811387586 OK ( 1.08 sec) H2O-dist-3.inp -34.28553811387586 OK ( 1.10 sec) H2O-dist-4.inp -34.28553811387586 OK ( 1.08 sec) H2O-dist-8.inp -33.47012389900128 OK ( 0.41 sec) H2_trip.inp -0.71619563505472 OK ( 1.14 sec) C-sic-1.inp -5.25260234791276 OK ( 2.62 sec) C-sic-2.inp -5.28420620593519 OK ( 1.68 sec) C_ot.inp -5.33746454516253 OK ( 0.80 sec) C_fermi.inp -5.34109284627944 OK ( 0.74 sec) Al_fermi.inp -8.17296838750618 OK ( 3.88 sec) H2O-plan-2.inp - OK ( 2.40 sec) H2O-plan-3.inp - OK ( 2.91 sec) H2O-broy.inp -15.92280592861545 OK ( 0.94 sec) H2O-dist-17.inp -33.47012389900128 OK ( 0.40 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-ot-2 (87 of 237) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-ps-implicit-1-2 (103 of 237) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-6 (102 of 237) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/SE/regtest-2-1 (104 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 1.61 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818486 OK ( 3.54 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106016 OK ( 3.58 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 2.44 sec) multipole_dipole.dbg_f_real.inp -0.386351982869722 OK ( 0.82 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345726 OK ( 4.40 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 3.31 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 3.47 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621473 OK ( 6.07 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.78 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.41 sec) multipole_ch_dip.dbg_st.inp 0.0000000140 OK ( 3.12 sec) multipole_ch_dip_qu.dbg_st.inp 0.0000000363 OK ( 2.22 sec) multipole_ch_qu.dbg_st.inp 0.0000000514 OK ( 1.78 sec) multipole_charge.dbg_st.inp 0.0000000017 OK ( 0.51 sec) multipole_dip_qu.dbg_st.inp 0.0000000326 OK ( 2.13 sec) multipole_dipole.dbg_st.inp 0.0000000107 OK ( 3.15 sec) multipole_quadrupole.dbg_st.inp 0.0000000579 OK ( 4.18 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 1.62 sec) water_charge_array.inp -0.396436748361E-03 OK ( 1.53 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 1.43 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 1.43 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 2.06 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 1.96 sec) argon_atprop.inp -0.211229963864E+00 OK ( 4.61 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 2.02 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 7.00 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 1.95 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-1-4 (89 of 237) done in 89.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-dft-vdw-corr-2 (105 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931219 OK ( 6.56 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832476 OK ( 8.09 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710761742 OK ( 1.66 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850055908 OK ( 1.61 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290239776 OK ( 0.63 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605729678 OK ( 3.15 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854821465 OK ( 1.46 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835147 OK ( 8.17 sec) CH_GV09_1.0.inp -4.43307760722441 OK ( 13.75 sec) H2O_GV09_1.0.inp -13.36025091212359 OK ( 16.03 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-hole-funct (94 of 237) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-sparsity (106 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-gapw-1 CO.inp -110.24233125205002 OK ( 0.96 sec) CO_xastphh.inp -100.25171072119667 OK ( 1.97 sec) CO_xastphh_r.inp -90.51322995242455 OK ( 3.96 sec) CO_xastpfh.inp -79.09997117400334 OK ( 5.29 sec) CH3SH_xastpfh_overlap.inp -430.51912534155230 OK ( 40.20 sec) CH3SH_xastpfh_list.inp -430.51907934798334 OK ( 11.23 sec) c8_pmix_gapw_all.inp -302.63376739633401 OK ( 14.10 sec) c8_pmix_gapw_all_xashh.inp -297.77088288742613 OK ( 10.81 sec) c8_broy_gapw_all.inp -303.76231051467522 OK ( 2.99 sec) c8_broy_gapw_all_xashh.inp -296.95066303779265 OK ( 27.14 sec) CO_xastpfh_gsot.inp -79.09997113686649 OK ( 7.22 sec) CO_xastpflex.inp -104.77564814885973 OK ( 22.73 sec) CO_xastpflex_c0.3l0.7.inp -96.35033708599262 OK ( 3.30 sec) CO_xastpflex_c0.3.inp -96.24333752602830 OK ( 3.33 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-gapw-1 (81 of 237) done in 164.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-admm-2 (107 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833302156 OK ( 13.28 sec) cu2cl6_m3_std.inp -169.43148291742273 OK ( 13.60 sec) cu2cl6_m1_clp6cud9.inp -183.98920658853950 OK ( 13.31 sec) cu2cl6_m3_clp6cud9.inp -183.76051966168467 OK ( 13.55 sec) o2.inp -31.67129696552330 OK ( 16.79 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-bs (97 of 237) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-double-hybrid-2 (108 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508775777468 OK ( 0.71 sec) H2O-32-dftb-ls-8.inp -65.156509060772095 OK ( 0.71 sec) H2O-32-dftb-trs4-dyn.inp -32.574186155822055 OK ( 0.52 sec) H2_curvy-1.inp -27.808687287777069 OK ( 3.80 sec) H2_curvy-2.inp -27.808687287777069 OK ( 10.66 sec) H2_curvy-3.inp -27.808687287777069 OK ( 3.98 sec) H2O-chebyshev-01.inp -32.574187310759356 OK ( 1.99 sec) H2O-ewindow-01.inp -17.178459065016831 OK ( 11.67 sec) H2O-dft-ecube.inp -51.496123150108957 OK ( 7.67 sec) H2O-dipole.inp 0.48621123 OK ( 5.95 sec) H2O-restart-write.inp -51.496123150108957 OK ( 5.72 sec) H2O-restart-read.inp -51.496123419141625 OK ( 2.38 sec) H2O-restart-read-curvy.inp -51.496124074418276 OK ( 3.52 sec) H2O-curvy-prop.inp -17.163926787927860 OK ( 6.30 sec) H2O-dftb-tc2-1.inp -65.156509362226586 OK ( 0.61 sec) H2O-dftb-tc2-2.inp -65.156509357288655 OK ( 0.68 sec) ch4_DIIS-TRS4.inp -7.995026750654121 OK ( 1.41 sec) cho_DIIS-TRS4.inp -22.137028020221507 OK ( 2.09 sec) C_TRS4.inp -5.308502304662755 OK ( 8.93 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-dm-ls-scf-3 (93 of 237) done in 92.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641297901 OK ( 15.21 sec) Si_bulk8-2.inp -31.297821641297901 OK ( 15.13 sec) Si_bulk8-3.inp -31.297821641301230 OK ( 15.08 sec) Si_bulk8-4.inp -31.297821641286472 OK ( 15.54 sec) Si_bulk8-5.inp -31.297821640715039 OK ( 15.78 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-dft-filtermat (98 of 237) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-dm-ls-scf-1 (110 of 237) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/SE/regtest (109 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.03 sec) O2.inp -23.350344185743410 OK ( 4.08 sec) H2O-3.inp -23.374149178307547 OK ( 13.52 sec) N3-rp_colvar.inp -270.215634431174635 OK ( 14.25 sec) Periclase.inp -44.998481897027659 OK ( 4.93 sec) Periclase_2.inp -42.823082219462094 OK ( 10.95 sec) H2O-MNDO-KDSOd.inp -351.37908064005433 OK ( 4.85 sec) LM-KSDO.inp -5270.28169316254389 OK ( 7.04 sec) LM-KSDO-D.inp -5270.37710158088612 OK ( 10.77 sec) SiO2.inp -2190.75485613701949 OK ( 14.68 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/SE/regtest-3-2 (96 of 237) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-admm-dm (111 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216396096 OK ( 6.92 sec) si8_broy_kry.inp -31.06534449826372 OK ( 10.18 sec) si8_broy_kry_r.inp -31.06537126804888 OK ( 20.48 sec) H2O-meta-mindisp.inp -0.171442928644E+02 OK ( 6.97 sec) H2O-meta-mindisp2.inp -0.171500041399E+02 OK ( 7.76 sec) si8_broy_lsd.inp -31.14863007675814 OK ( 12.50 sec) md-01.inp -0.116386167908E+01 OK ( 9.19 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-gpw-7 (100 of 237) done in 79.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 1.42 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 4.16 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 3.59 sec) o2-gapw-uks-1.inp 0.754508E+03 OK ( 10.11 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 1.32 sec) c2h2_list-1.inp 0.287924E+03 OK ( 5.10 sec) no_list-1.inp 0.105739E+04 OK ( 8.62 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 7.10 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 10.34 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 4.61 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 2.57 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 3.58 sec) o2-gapw-uks-restart-1.inp 0.754508E+03 OK ( 10.15 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-nmr-4 (99 of 237) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-double-hybrid-3 (113 of 237) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-md-extrap (112 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 4.18 sec) MC_QS_restart.inp -51.34909000 OK ( 5.16 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 3.89 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 3.70 sec) GEMC_swap_box1.inp 0.55872200 OK ( 6.09 sec) canonical.inp 0.55333815 OK ( 0.25 sec) canonical_bias.inp 0.38566238 OK ( 0.75 sec) virial.inp -.723498E+03 OK ( 0.94 sec) hmc.inp -2.49775342 OK ( 19.57 sec) MC_QS_cluster.inp -123.50714373337354 OK ( 49.61 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/MC/regtest (95 of 237) done in 100.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-ps-implicit-2-3 (114 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.17 sec) H2OandI-dangchang.inp -0.264972264736E+01 OK ( 24.25 sec) deca_cg.inp -0.710872118265618 OK ( 0.55 sec) deca_sc.inp -0.252779471272457 OK ( 1.02 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.10 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.16 sec) nacl_cg.inp -160.303854183954797 OK ( 2.88 sec) nacl_sc.inp -160.303854183864075 OK ( 6.05 sec) quartz_cg.inp 0.110910625643E+02 OK ( 15.30 sec) quartz_sc.inp 0.110910625668E+02 OK ( 13.73 sec) flibe.inp -0.117512040363E+01 OK ( 0.27 sec) fli_small1.inp 1.310083443876858 OK ( 0.07 sec) fli_small2.inp -0.280532103030175 OK ( 0.06 sec) fli_small3.inp -0.204261021617205 OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-pol (101 of 237) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-gpw-2-2 (115 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587663 OK ( 2.06 sec) Ar-ref-2.inp -42.09263109461519 OK ( 2.50 sec) Ar-ref-3.inp -42.11488990470016 OK ( 10.93 sec) Ar-ref-4.inp -42.28547136845752 OK ( 13.76 sec) Ar-ref-5.inp -42.11488990470016 OK ( 4.36 sec) Ar-ref-6.inp -42.28547136845753 OK ( 5.34 sec) Ar-ref-7.inp -42.28547136845753 OK ( 5.17 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-sparsity (106 of 237) done in 50.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-embed H2O_H2_pbe.inp -18.324584645472346 OK ( 23.43 sec) H2O_H2_pbe_mp2.inp -18.317851247004690 OK ( 28.55 sec) H2O_H2_pbe_rpa_restart.inp -18.361086670578384 OK ( 10.41 sec) H4_H8_pbe_pbe0_const_pot.inp -3.973429059151193 OK ( 97.44 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711921 OK ( 12.42 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558188 OK ( 12.56 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244876 OK ( 25.04 sec) H2O_H2_pbe_grid.inp -18.324651451135200 OK ( 23.27 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387295 OK ( 10.97 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378214 OK ( 9.93 sec) H_H_given_embed.inp -0.490806789474798 OK ( 2.88 sec) H2O_H2_pbe_baerends_uks.inp -18.324654528256929 OK ( 69.26 sec) H2O_H2_pbe_FAB.inp -18.382658543410081 OK ( 35.20 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-embed (60 of 237) done in 371.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-epr-1 (116 of 237) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-4 (117 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 1.26 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 1.57 sec) JAC_distr.inp -0.123353543684E+03 OK ( 16.53 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.42 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.19 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 1.64 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.69 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 5.21 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.98 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.34 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.16 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 1.02 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 1.01 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 1.09 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 1.70 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 1.63 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 1.61 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 1.75 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 1.63 sec) cubane_15.inp 0.1143720633 OK ( 0.84 sec) cubane_0.inp 0.1143720633 OK ( 0.88 sec) cf_genpot_debug.inp - OK ( 0.42 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 2.60 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 1.65 sec) argon_ext.inp 0.184419373617E-01 OK ( 1.11 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.16 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.17 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.14 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.48 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.49 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.47 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.43 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.47 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-6 (102 of 237) done in 70.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797545 OK ( 12.23 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672461 OK ( 13.84 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209010 OK ( 14.41 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230253 OK ( 2.69 sec) Ar_neumann.inp -21.07453252008566 OK ( 25.20 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-ps-implicit-1-2 (103 of 237) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-rma (119 of 237) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-3 (118 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 2.98 sec) dftd3_t5.inp -0.00012095226817 OK ( 3.15 sec) dftd3_t6.inp -84.2986351038 OK ( 6.33 sec) dftd3_t7.inp -84.2986244998 OK ( 6.24 sec) dftd3_t8.inp -0.00115782786021 OK ( 10.11 sec) dftd3_t9.inp -0.00115772641844 OK ( 3.47 sec) dftd3_t10.inp -0.00117296325816 OK ( 3.67 sec) dftd3_t11.inp -84.2986400085 OK ( 6.43 sec) dftd3_t12.inp -0.00117296325816 OK ( 3.48 sec) dftd3_t13.inp -0.00045037056834 OK ( 0.96 sec) dftd3_t14.inp -0.00022349123009 OK ( 0.89 sec) argon01.inp -85.04629442522661 OK ( 1.76 sec) argon02.inp -85.20827670474658 OK ( 1.71 sec) argon03.inp -84.84223598446206 OK ( 3.27 sec) argon04.inp -84.50690854765949 OK ( 1.68 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-dft-vdw-corr-2 (105 of 237) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-hybrid-3 (120 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596212970 OK ( 20.84 sec) hellium-pbe-4A.inp -4.96152027219959 OK ( 39.98 sec) hellium-pbe-5A.inp -4.96149931120035 OK ( 31.00 sec) ethylene-pbe-4A.inp -26.56120428551343 OK ( 24.48 sec) furane-pbe-4A.inp -80.83277822270713 OK ( 67.11 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-pod (84 of 237) done in 187.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-excl-R (121 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273364 OK ( 0.14 sec) c2h4.inp -311.78373390456755 OK ( 0.14 sec) ch2o.inp -475.58698781898636 OK ( 0.25 sec) ch4.inp -180.05471494670982 OK ( 0.14 sec) ch4-restart.inp -180.05471494670982 OK ( 0.09 sec) h2o.inp -348.56201315272017 OK ( 0.40 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.62 sec) h2op.inp -325.35457974557698 OK ( 0.16 sec) hcn.inp -346.49686119222849 OK ( 0.12 sec) hf.inp -499.98506659307861 OK ( 0.45 sec) nh4.inp -256.98965446201584 OK ( 0.25 sec) st.inp -2068.33296097919174 OK ( 1.17 sec) ch4-ot.inp -180.05385433112914 OK ( 0.52 sec) h2o_lsd-ot.inp -348.56201309940201 OK ( 10.40 sec) O-ROKS.inp -316.09951999999998 OK ( 0.11 sec) O2-ROKS.inp -641.56947944509795 OK ( 0.65 sec) NO2-ROKS.inp -746.41195758854053 OK ( 0.59 sec) hf_z.inp -499.28113628477752 OK ( 0.51 sec) h2o_meta.inp -0.127588615393E+02 OK ( 4.79 sec) H2O-PDDG.inp -327.87747718063758 OK ( 0.15 sec) b2h6_pm6.inp -191.26932146375452 OK ( 0.43 sec) ch2o_pm6.inp -440.23051289700749 OK ( 0.38 sec) hcn_pm6.inp -314.52868313880833 OK ( 0.35 sec) md.inp -233.396761017515018 OK ( 3.35 sec) O2-ROKS-PM6.inp -580.14588779285600 OK ( 0.69 sec) hcl.inp -279.22122951626682 OK ( 7.32 sec) hcl_ot.inp -279.22471953331740 OK ( 22.07 sec) hcl_z.inp -279.21403016786422 OK ( 6.72 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/SE/regtest-2-1 (104 of 237) done in 80.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246289283 OK ( 10.02 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080372850 OK ( 11.35 sec) CH3-BP-CAUCHY.inp -7.36936246289284 OK ( 9.97 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080372850 OK ( 12.11 sec) CH4-BP-MO_DIAG.inp -8.07859057522439 OK ( 6.04 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522440 OK ( 5.98 sec) CH4-BP-NONE.inp -8.07630758920143 OK ( 5.90 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-admm-2 (107 of 237) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-excl-G (123 of 237) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QMMM/QS/regtest-3 (122 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.407240364456229 OK ( 35.11 sec) H2O_DSD-BLYP.inp -76.445481876244116 OK ( 37.45 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-double-hybrid-2 (108 of 237) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/ATOM/regtest-2 (124 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245524887 OK ( 12.03 sec) CH3-BP-NONE_DM.inp -7.36784986949249 OK ( 10.46 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787150447 OK ( 11.83 sec) CH4-BP-NONE_DM.inp -8.07630758920162 OK ( 6.14 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364430 OK ( 6.95 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448824592 OK ( 5.39 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554813 OK ( 7.65 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-admm-dm (111 of 237) done in 65.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/SE/regtest H2O-MNDO.inp -351.41062851273364 OK ( 0.14 sec) c2h4.inp -311.78373390456755 OK ( 0.14 sec) ch2o.inp -475.58698781898704 OK ( 0.19 sec) ch4.inp -180.05471494670982 OK ( 0.10 sec) ch4-restart.inp -180.05471494670982 OK ( 0.10 sec) h2o.inp -348.56201315272011 OK ( 0.45 sec) h2o_lsd.inp -348.56201315083558 OK ( 0.67 sec) h2op.inp -325.35457974557698 OK ( 0.19 sec) hcn.inp -346.49686119222849 OK ( 0.15 sec) hf.inp -499.98506659307856 OK ( 0.45 sec) nh4.inp -256.98965446201527 OK ( 0.21 sec) st.inp -2068.33296095230526 OK ( 1.26 sec) ch4-ot.inp -180.05385433112914 OK ( 0.60 sec) h2o_lsd-ot.inp -348.56201309940167 OK ( 10.55 sec) O-ROKS.inp -316.09951999999998 OK ( 0.07 sec) O2-ROKS.inp -641.56947944509875 OK ( 0.61 sec) NO2-ROKS.inp -746.41195754912167 OK ( 0.55 sec) c2h4_rm1.inp -306.76506723638977 OK ( 0.12 sec) h2op_2.inp -329.25843414814767 OK ( 1.48 sec) h2po4.inp -2630.34613336847497 OK ( 5.78 sec) geom.inp -5484.98115383712957 OK ( 8.19 sec) b2h6_pm6.inp -191.26932146375472 OK ( 0.44 sec) ch2o_pm6.inp -440.23051289700595 OK ( 0.39 sec) hcn_pm6.inp -314.52868313880998 OK ( 0.35 sec) H2O-MNDOD.inp -351.41062850631823 OK ( 0.59 sec) hcl.inp -277.98253318495534 OK ( 0.22 sec) brcl.inp -421.70439235613469 OK ( 0.23 sec) sih_x.inp -96.26092844300440 OK ( 0.28 sec) sih_y.inp -96.26092844300447 OK ( 0.15 sec) tio.inp -349.24954119989434 OK ( 0.19 sec) tio_noheader.inp -349.24954119989434 OK ( 0.21 sec) H2O-MNDO-si.inp -351.41062850810096 OK ( 0.14 sec) H2O-MNDO-si-nc.inp -351.41062851273364 OK ( 0.13 sec) h2o_gks.inp -312.50238362395925 OK ( 0.13 sec) h2o_gks_p.inp -312.50255232278573 OK ( 2.16 sec) h2o_gks_e.inp -312.28506268669202 OK ( 2.22 sec) ice-ewald-mol.inp -2502.02061965270013 OK ( 0.76 sec) ice-ewald-nomol.inp -2502.02061965270150 OK ( 0.76 sec) ice-ewald-r_cut.inp -2502.01852258319195 OK ( 0.70 sec) dimer_atprop.inp -697.08211512089190 OK ( 2.03 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/SE/regtest (109 of 237) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-lrigpw (125 of 237) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-lrigpw-2 (126 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-md-extrap extrap-1.inp -34.29743948288448 OK ( 2.35 sec) extrap-2.inp -34.29743973262727 OK ( 2.83 sec) extrap-3.inp -34.29743973259224 OK ( 2.62 sec) extrap-4.inp -23.96820372058754 OK ( 2.88 sec) extrap-5.inp -34.29743973259224 OK ( 2.51 sec) extrap-6.inp -34.29743996643140 OK ( 2.42 sec) extrap-7.inp -24.76644638274706 OK ( 2.78 sec) extrap-8.inp -34.29743818524957 OK ( 2.07 sec) extrap-9.inp -34.29743969070996 OK ( 2.87 sec) extrap-10.inp -34.29743973259224 OK ( 2.53 sec) extrap-1-far.inp -34.03789137521019 OK ( 2.22 sec) extrap-2-far.inp -34.03789135561562 OK ( 2.12 sec) extrap-3-far.inp -34.03789135566728 OK ( 2.27 sec) extrap-4-far.inp -34.03789135566569 OK ( 2.17 sec) extrap-5-far.inp -34.03789135566728 OK ( 2.30 sec) extrap-6-far.inp -34.03789123925029 OK ( 2.36 sec) extrap-7-far.inp -34.03789133026788 OK ( 2.67 sec) extrap-8-far.inp -34.03789135566645 OK ( 2.19 sec) extrap-9-far.inp -34.03789156693588 OK ( 2.92 sec) extrap-10-far.inp -34.03789135566728 OK ( 2.23 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-md-extrap (112 of 237) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-admm-3 (127 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.418589977568715 OK ( 24.92 sec) CH3_B2PLYP_allelec.inp -39.776989558289117 OK ( 36.80 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-double-hybrid-3 (113 of 237) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-cdft-3 (128 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055041135 OK ( 2.49 sec) H2-big-2.inp -27.808422055528240 OK ( 2.50 sec) H2-big-3.inp -27.808586398678841 OK ( 2.68 sec) H2-big-4.inp -27.808505168773866 OK ( 2.59 sec) H2-big-5.inp -18.233645147453643 OK ( 1.08 sec) H2-big-6.inp -18.233645147453643 OK ( 0.94 sec) H2-big-7.inp -27.808422055041135 OK ( 4.93 sec) H2-big-8.inp -27.808422055041135 OK ( 4.02 sec) H2-big-9.inp -27.808395635731468 OK ( 2.47 sec) H2-big-10.inp -27.861568808497978 OK ( 10.43 sec) H2-big-11.inp -27.861591199253908 OK ( 20.14 sec) H2-big-12.inp -27.808422055041135 OK ( 2.59 sec) H2O-32-se-ls-2.inp -91.844809918117349 OK ( 2.28 sec) H2-big-nimages.inp -27.808422055041145 OK ( 2.57 sec) H2O-32-dftb-ls-2.inp -32.574187310759356 OK ( 0.53 sec) H2O-32-dftb-ls-2-2.inp -32.566467831901434 OK ( 1.92 sec) H2O-32-dftb-ls-3.inp -65.156508574688985 OK ( 0.51 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-dm-ls-scf-1 (110 of 237) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-gw-cubic (129 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134796 OK ( 43.10 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400041285 OK ( 19.23 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-ps-implicit-2-3 (114 of 237) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-double-hybrid-1 (130 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674841394 OK ( 7.80 sec) H2O-meta.inp -17.16168353864566 OK ( 7.50 sec) H2O-meta_res0.inp -17.16173774136353 OK ( 3.16 sec) H2O-meta_res1.inp -17.16200759021189 OK ( 1.92 sec) H2O-meta_res2.inp -17.16019189138903 OK ( 4.70 sec) H2O-meta_res3.inp -17.16211383661780 OK ( 4.76 sec) H2O-tpss.inp -34.47564039699694 OK ( 3.17 sec) H2O-tpss_new.inp -34.47564039699694 OK ( 3.03 sec) farming.inp - OK ( 5.78 sec) H2O-meta_coord.inp -0.171568202244E+02 OK ( 7.89 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 4.25 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 4.75 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-gpw-2-2 (115 of 237) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-mp2-4 (131 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.27 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 1.11 sec) nh3-meta-ref.inp - OK ( 0.58 sec) nh3-meta-ref2.inp - OK ( 0.20 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 1.13 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 0.97 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 1.01 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 1.04 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 1.06 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 1.04 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 0.90 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.12 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.34 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.33 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.33 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.34 sec) H2O-restraint_3x3.inp 0.769155421056E-03 OK ( 0.12 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.38 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.37 sec) loop.inp -0.110975214201E+01 OK ( 0.50 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.34 sec) cyhex.inp 0.334467445119E-01 OK ( 0.40 sec) cycbut.inp 0.146699955633E+00 OK ( 0.42 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.14 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.15 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.15 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.15 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.20 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.17 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.36 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.23 sec) acn_respa.inp -0.161228239673E+00 OK ( 1.00 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.32 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.79 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.39 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.30 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.29 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 0.99 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 1.03 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.26 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.23 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 1.09 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 1.13 sec) nh3-meta-walks_1r.inp 0.955868401521E-02 OK ( 1.19 sec) nh3-meta-walks_2r.inp 0.146633526504E-01 OK ( 1.06 sec) H2O-meta-combine.inp 0.104312613924E-02 OK ( 0.27 sec) lewis.inp -25.423499443424969 OK ( 0.82 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-4 (117 of 237) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-sym-3 (132 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.17 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.31 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.18 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.42 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.16 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.27 sec) al2o3.inp -0.281494799779E+03 OK ( 0.91 sec) al2o3-res.inp -0.281518554272E+03 OK ( 2.38 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.52 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.47 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.63 sec) nh3_dist_npt.inp -0.612567549413E+00 OK ( 0.70 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.33 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.39 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.39 sec) cu_eam_3.inp -0.089118611086518 OK ( 3.08 sec) NaCl.inp -0.754271873807E+02 OK ( 0.73 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.64 sec) water_2_TS.inp -0.0007023080 OK ( 5.91 sec) water_2_TS_CG.inp -0.0034700359 OK ( 13.10 sec) argon.inp -0.0001787063 OK ( 2.20 sec) 2d_pot.inp -0.3565466437 OK ( 0.10 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.62 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.68 sec) ace_ala_nme-amber.inp -0.1257394724 OK ( 0.62 sec) agpt.inp -0.292077327941E+01 OK ( 1.13 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.20 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.06 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.07 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-3 (118 of 237) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-gpw-6-4 (133 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-excl-R (121 of 237) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/LIBTEST (134 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223430 OK ( 8.90 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401881 OK ( 3.94 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312713 OK ( 3.97 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702226 OK ( 10.97 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245470452 OK ( 3.37 sec) Li-hybrid-MCY3.inp -7.46323602712943 OK ( 15.64 sec) Ne-hybrid-MCY3.inp -128.86159937483490 OK ( 6.46 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-hybrid-3 (120 of 237) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-5-vib (135 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-excl-G (123 of 237) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-hfx-stress (136 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 11.28 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 16.84 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 15.91 sec) NO2-EPR-keys-1.inp -0.137161E-02 OK ( 10.58 sec) H2Om.inp -75.90112324269238 OK ( 12.17 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-epr-1 (116 of 237) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-admm-1 (137 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-rma H2O-32-dftb-ls-2_mult.inp -32.593258541379932 OK ( 0.50 sec) H2O-32-dftb-ls-2.inp -32.593258541379939 OK ( 0.50 sec) H2O-OT-ASPC-1.inp -17.13993294716181 OK ( 4.35 sec) H2O-OT-ASPC-1_clusters.inp -17.13993294716182 OK ( 4.39 sec) H2-big-nimages.inp -27.808422055041145 OK ( 2.45 sec) H2-big-nimages_clusters.inp -27.808422055041152 OK ( 2.56 sec) H2O_grad_gpw.inp -17.082584775511840 OK ( 33.36 sec) OH-H2O-bsse.inp -0.112213 OK ( 10.19 sec) H2O-6.inp -17.14603641576939 OK ( 0.66 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-rma (119 of 237) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-sym-4 (138 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166135153 OK ( 1.50 sec) C4H10-qmmm-gauss-1.inp -27.99615935895865 OK ( 1.02 sec) C4H10-qmmm-gauss-2.inp -14.5644203759 OK ( 1.19 sec) C4H10-qmmm-gauss-3.inp -16.28646466218864 OK ( 2.33 sec) C4H10-qmmm-gauss-4.inp -14.20640099629950 OK ( 2.36 sec) C4H10-qmmm-gauss-5.inp -14.20640099629949 OK ( 2.33 sec) C4H10-qmmm-gauss-6.inp -14.20640099629961 OK ( 2.31 sec) C4H10-qmmm-gauss-7.inp -14.93841856898771 OK ( 2.29 sec) C4H10-qmmm-gauss-9.inp -14.5593809075 OK ( 1.21 sec) C4H10-qmmm-gauss-10.inp -58.7819435512 OK ( 1.43 sec) C4H10-qmmm-gauss-11.inp -69.4186451941 OK ( 3.07 sec) C11H24-qmmm-gauss-0.inp -27.4305594837 OK ( 3.14 sec) sio2-qmmm-gauss-1.inp -487.25602647620701 OK ( 2.69 sec) sio2-qmmm-gauss-2.inp -487.31898447629749 OK ( 2.78 sec) sio2-qmmm-gauss-3.inp -488.02714101493734 OK ( 1.57 sec) constr.inp -28.2314151412 OK ( 6.12 sec) C4H10-qmmm-gauss-12.inp -14.20640099629936 OK ( 2.22 sec) constr_hb_mm.inp -30.72831524242602 OK ( 4.13 sec) constr_hb_qm.inp -30.55019251857213 OK ( 4.36 sec) water_3_dist.inp -0.171314409831E+02 OK ( 1.75 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QMMM/QS/regtest-3 (122 of 237) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-sym-2 (139 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.38 sec) He_1.inp -1.399307796698 OK ( 0.04 sec) He_2.inp -1.336212351224 OK ( 0.06 sec) He_3.inp -1.416270865184 OK ( 0.06 sec) He_4.inp -1.344280962964 OK ( 0.05 sec) He_5.inp -1.408879880907 OK ( 0.04 sec) F_1.inp -24.171954774816 OK ( 0.12 sec) F_2.inp -24.171954774816 OK ( 0.15 sec) F_3.inp -24.171954774816 OK ( 0.13 sec) F_4.inp -23.517790822115 OK ( 0.10 sec) F_5.inp -23.437623684262 OK ( 0.09 sec) U.inp -25598.253318868756 OK ( 8.77 sec) Ru.inp -15.9518066199 OK ( 3.66 sec) Ru_basis.inp -15.951806619855 OK ( 0.10 sec) Ru_conf.inp -15.9897774741 OK ( 5.45 sec) atom_1.inp -0.462506882641 OK ( 0.10 sec) atom_2.inp -0.356859139125 OK ( 0.10 sec) atom_3.inp -0.462506882641 OK ( 0.10 sec) atom_4.inp -0.146531730136 OK ( 0.10 sec) atom_5.inp -0.462506882641 OK ( 0.10 sec) atom_c1.inp -0.460470116001 OK ( 0.07 sec) atom_c2.inp -0.348633649362 OK ( 0.06 sec) atom_c3.inp -0.460470116001 OK ( 0.06 sec) atom_c4.inp -0.038182392054 OK ( 0.07 sec) atom_c5.inp -0.460470116001 OK ( 0.07 sec) slater_0.inp -2.847630187388 OK ( 0.04 sec) slater_1.inp -526.292493965898 OK ( 0.04 sec) slater_2.inp -24.243036046110 OK ( 0.41 sec) slater_3.inp -2.838751324071 OK ( 0.03 sec) slater_4.inp 8.063992740899 OK ( 0.05 sec) slater_5.inp 109583.1142107928 OK ( 0.07 sec) slater_6.inp 3762956.0627636616 OK ( 0.23 sec) slater_7.inp -2.8616551247 OK ( 1.08 sec) slater_8.inp -0.1875976021 OK ( 0.08 sec) slater_9.inp -525.7615443522 OK ( 0.39 sec) slater_10.inp -2.841058209720 OK ( 0.04 sec) Hg.inp -19601.624766751396 OK ( 4.27 sec) C.inp -37.799871796427 OK ( 0.37 sec) C_ADMM.inp -37.758721798835 OK ( 0.24 sec) C_tpss.inp -37.801438870459 OK ( 0.44 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/ATOM/regtest-2 (124 of 237) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-gapw-3 (140 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-cdft-3 HeH-noconstraint.inp -3.01067446615058 OK ( 3.05 sec) HeH-cdft-state-1.inp 0.048406444539 OK ( 4.09 sec) HeH-cdft-state-2.inp 1.819391902441 OK ( 4.47 sec) HeH-mixed-cdft-1.inp 509.054275707646 OK ( 0.82 sec) HeH-mixed-cdft-2.inp 509.054275707646 OK ( 0.88 sec) HeH-mixed-cdft-3.inp 544.950180204579 OK ( 0.89 sec) HeH-mixed-cdft-11.inp 616.641603573147 OK ( 0.87 sec) HeH-mixed-cdft-4.inp -2.432588089626466 OK ( 1.17 sec) HeH-mixed-cdft-5.inp -2.432588089626466 OK ( 1.19 sec) HeH-mixed-cdft-6.inp -2.438344396867016 OK ( 4.11 sec) HeH-mixed-cdft-7.inp -2.438344396867016 OK ( 4.18 sec) HeH-mixed-cdft-12.inp -2.84548287253426 OK ( 0.84 sec) HeH-mixed-cdft-8.inp 509.054275707646 OK ( 1.17 sec) HeH-mixed-cdft-9.inp -2.432588089626468 OK ( 1.61 sec) HeH-mixed-cdft-10.inp -2.438344396867004 OK ( 6.00 sec) HeH-mixed-cdft-13.inp -2.84548287253426 OK ( 1.17 sec) HeH-mixed-cdft-14.inp -2.432588089626469 OK ( 1.70 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-cdft-3 (128 of 237) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-sym-5 (141 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.07 sec) c_27_CdSb.inp - OK ( 0.06 sec) c_27_Cementite.inp - OK ( 0.13 sec) c_27_CNCl.inp - OK ( 0.10 sec) c_27_Co2Si.inp - OK ( 0.14 sec) c_27_CrB.inp - OK ( 0.09 sec) c_27_Cu3Sb.inp - OK ( 0.07 sec) c_27_CuSbS2.inp - OK ( 0.10 sec) c_27_CuTe.inp - OK ( 0.06 sec) c_27_Fe2C.inp - OK ( 0.09 sec) c_27_FeB.inp - OK ( 0.11 sec) c_27_FeS2.inp - OK ( 0.07 sec) c_27_Ga3Pt5.inp - OK ( 0.08 sec) c_27_GeS.inp - OK ( 0.09 sec) c_27_gPu.inp - OK ( 0.08 sec) c_27_HgCl2.inp - OK ( 0.10 sec) c_27_I2.inp - OK ( 0.06 sec) c_27_KCNS.inp - OK ( 0.12 sec) c_27_MgB2C2.inp - OK ( 0.19 sec) c_27_MgB4.inp - OK ( 0.10 sec) c_27_MnP.inp - OK ( 0.08 sec) c_27_MoPt2.inp - OK ( 0.10 sec) c_27_PbCl2.inp - OK ( 0.08 sec) c_27_PtSn4.inp - OK ( 0.08 sec) c_27_ReSi2.inp - OK ( 0.09 sec) c_27_Sb2O3.inp - OK ( 0.11 sec) c_27_Sb2S3.inp - OK ( 0.12 sec) c_27_sGa.inp - OK ( 0.07 sec) c_27_SnS.inp - OK ( 0.08 sec) c_27_SSi2.inp - OK ( 0.08 sec) c_27_TiO2.inp - OK ( 0.12 sec) c_27_TiS2.inp - OK ( 0.11 sec) c_27_TlF.inp - OK ( 0.08 sec) c_28_aHg.inp - OK ( 0.07 sec) c_28_arsenic.inp - OK ( 0.07 sec) c_28_bPo.inp - OK ( 0.07 sec) c_28_CO.inp - OK ( 0.06 sec) c_28_corundum.inp - OK ( 0.08 sec) c_28_CoU.inp - OK ( 0.07 sec) c_28_CuPt.inp - OK ( 0.08 sec) c_28_Ga4Ni.inp - OK ( 0.09 sec) c_28_NH3.inp - OK ( 0.09 sec) c_28_NiSSb.inp - OK ( 0.14 sec) c_29_Al12W.inp - OK ( 0.10 sec) c_29_aN2.inp - OK ( 0.06 sec) c_29_BC8.inp - OK ( 0.06 sec) c_29_bixbyite.inp - OK ( 0.22 sec) c_29_SC16.inp - OK ( 0.09 sec) c_29_skutterudite.inp - OK ( 0.10 sec) c_2_aPu.inp - OK ( 0.10 sec) c_2_Cf.inp - OK ( 0.07 sec) c_2_P2I4.inp - OK ( 0.08 sec) c_31_aMn.inp - OK ( 0.18 sec) c_31_AsCu3S4.inp - OK ( 0.11 sec) c_31_C3Pu2.inp - OK ( 0.10 sec) c_31_cl16.inp - OK ( 0.08 sec) c_31_Cu5Zn8.inp - OK ( 0.13 sec) c_31_Fe4C.inp - OK ( 0.08 sec) c_31_MgAgAs.inp - OK ( 0.15 sec) c_31_MgSnCu4.inp - OK ( 0.12 sec) c_31_SiF4.inp - OK ( 0.07 sec) c_31_sulvanite.inp - OK ( 0.09 sec) c_31_zincblende.inp - OK ( 0.08 sec) c_32_Ag2O.inp - OK ( 0.10 sec) c_32_aPo.inp - OK ( 0.08 sec) c_32_aReO3.inp - OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-sym-3 (132 of 237) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-ri-laplace-mp2 (142 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198120 OK ( 6.71 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522440 OK ( 6.10 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105474 OK ( 6.67 sec) CH4-BP-CAUCHY.inp -8.07859057522440 OK ( 5.96 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105474 OK ( 6.88 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554813 OK ( 7.66 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003346858 OK ( 7.28 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-admm-3 (127 of 237) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-pexsi (143 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557463598 OK ( 15.73 sec) H2O_ADMM_MP2.inp -17.275288074997960 OK ( 34.32 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-mp2-4 (131 of 237) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-sym-1 (144 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155212713795109 OK ( 18.98 sec) H2O_B2PLYP.inp -76.418606876210688 OK ( 37.16 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-double-hybrid-1 (130 of 237) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-rpa-cubic-scaling (145 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-gw-cubic G0W0_H2O_PBE0.inp 16.66 OK ( 9.02 sec) G0W0_H2O_PBE_periodic.inp 15.50 OK ( 36.40 sec) G0W0_OH_PBE.inp 11.65 OK ( 13.77 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-gw-cubic (129 of 237) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-cdft-4-3 (146 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.22 sec) wat_freq_norot.inp 1736.710173 OK ( 0.24 sec) wat_freq_freeze.inp -37.593284 OK ( 0.19 sec) wat_mode_sel.inp 3370.329819 OK ( 0.19 sec) wat_mode_sel_range.inp 7.162315 OK ( 0.19 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.61 sec) N3dye_geoopt.inp 0.5616272352 OK ( 23.74 sec) N3dye_vib_bfgs.inp 1503.828693 OK ( 4.70 sec) N3dye_vib_bfgs2.inp 1721.151828 OK ( 1.77 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.89 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.75 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.46 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 1.68 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.48 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-5-vib (135 of 237) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-1-2 (147 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.25 sec) c_32_B6Cu.inp - OK ( 0.07 sec) c_32_BaHg11.inp - OK ( 0.12 sec) c_32_bcc.inp - OK ( 0.09 sec) c_32_bcristobalite.inp - OK ( 0.18 sec) c_32_Ca33Ge.inp - OK ( 0.18 sec) c_32_Ca7Ge.inp - OK ( 0.29 sec) c_32_causterite.inp - OK ( 0.21 sec) c_32_cferrite.inp - OK ( 0.67 sec) c_32_Cr23C6.inp - OK ( 0.59 sec) c_32_Cr3Si.inp - OK ( 0.08 sec) c_32_CsCl.inp - OK ( 0.08 sec) c_32_Cu2Mg.inp - OK ( 0.18 sec) c_32_Cu3Au.inp - OK ( 0.08 sec) c_32_diamond.inp - OK ( 0.14 sec) c_32_F3W3C.inp - OK ( 0.34 sec) c_32_fcc.inp - OK ( 0.16 sec) c_32_ferrite.inp - OK ( 0.20 sec) c_32_fluorite.inp - OK ( 0.24 sec) c_32_Ga4Ni3.inp - OK ( 0.26 sec) c_32_hausterite.inp - OK ( 0.21 sec) c_32_Heusler.inp - OK ( 0.35 sec) c_32_hferrite16.inp - OK ( 0.18 sec) c_32_hferrite54.inp - OK ( 0.26 sec) c_32_La2O3.inp - OK ( 0.13 sec) c_32_NaCl.inp - OK ( 0.23 sec) c_32_NbO.inp - OK ( 0.08 sec) c_32_NiTi2.inp - OK ( 0.23 sec) c_32_Pt3O4.inp - OK ( 0.12 sec) c_32_Sb2Tl7.inp - OK ( 0.17 sec) c_32_Si34.inp - OK ( 0.27 sec) c_32_Si46.inp - OK ( 0.19 sec) c_32_spinel.inp - OK ( 0.25 sec) c_32_UB12.inp - OK ( 0.21 sec) c_3_Te.inp - OK ( 0.06 sec) c_4_PbZrO3.inp - OK ( 0.07 sec) c_5_AgAuTe4.inp - OK ( 0.09 sec) c_5_AlCl3.inp - OK ( 0.08 sec) c_5_AsCu3S4.inp - OK ( 0.11 sec) c_5_aSe.inp - OK ( 0.14 sec) c_5_AsGa.inp - OK ( 0.08 sec) c_5_AsK3S4.inp - OK ( 0.12 sec) c_5_Au5Mn2.inp - OK ( 0.10 sec) c_5_AuTe2.inp - OK ( 0.09 sec) c_5_B2Pd5.inp - OK ( 0.11 sec) c_5_bSe.inp - OK ( 0.10 sec) c_5_CdTe.inp - OK ( 0.07 sec) c_5_CeNiC2.inp - OK ( 0.11 sec) c_5_CuO.inp - OK ( 0.09 sec) c_5_FeCaSi2O6.inp - OK ( 0.17 sec) c_5_GeS2.inp - OK ( 0.10 sec) c_5_HgBr2.inp - OK ( 0.08 sec) c_5_KClO3.inp - OK ( 0.09 sec) c_5_NiTi.inp - OK ( 0.09 sec) c_5_O2.inp - OK ( 0.05 sec) c_5_P84.inp - OK ( 0.38 sec) c_5_PdSn2.inp - OK ( 0.06 sec) c_5_Pu.inp - OK ( 0.07 sec) c_5_ZrO2.inp - OK ( 0.07 sec) c_7_AgZn.inp - OK ( 0.08 sec) c_7_BiI3.inp - OK ( 0.08 sec) c_7_cubane.inp - OK ( 0.11 sec) c_7_FeTiO3.inp - OK ( 0.09 sec) c_7_PdAl.inp - OK ( 0.14 sec) c_8_AlF3.inp - OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-sym-4 (138 of 237) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-1-3 (148 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664222 OK ( 3.07 sec) c8_broy.inp -43.77621008751546 OK ( 3.29 sec) c8_broy_gop.inp -44.22132785405588 OK ( 5.87 sec) c8_broy_gapw.inp -41.31719460954858 OK ( 6.01 sec) c8_broy_gapw_gop.inp -41.82739236902595 OK ( 12.08 sec) Ne_nlcc_md.inp -70.15254024270206 OK ( 7.65 sec) c8_broy_elpa.inp -43.77621008751473 OK ( 3.22 sec) Ne_GAPW_nlcc_md.inp -70.17028025545552 OK ( 7.39 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-gpw-6-4 (133 of 237) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-cdft-diag (149 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/LIBTEST test_01.inp - OK ( 8.28 sec) test_02.inp - OK ( 1.75 sec) test_pw.inp - OK ( 0.26 sec) test_pw_02.inp - OK ( 0.08 sec) test_pw_03.inp - OK ( 0.02 sec) test_pw_04.inp - OK ( 1.41 sec) test_pw_05.inp - OK ( 0.04 sec) test_cp_fm_gemm_01.inp - OK ( 0.65 sec) test_cp_fm_gemm_02.inp - OK ( 0.28 sec) eig.inp - OK ( 0.04 sec) dbcsr_mm_blas.inp - OK ( 0.07 sec) dbcsr_multistack.inp - OK ( 0.18 sec) dbcsr_types.inp - OK ( 0.22 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.39 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.36 sec) dbcsr_blocks_03.inp 21561533688.640671 OK ( 0.32 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.33 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.32 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.23 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.24 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.26 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.24 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.23 sec) dbcsr_io_1.inp - OK ( 0.10 sec) dbcsr_order_N.inp 1910924.8949438382 OK ( 4.15 sec) test_eri_mme_accuracy.inp - OK ( 2.00 sec) test_eri_mme_performance.inp - OK ( 8.60 sec) test_minimax.inp - OK ( 0.90 sec) test_shg_integrals_01.inp - OK ( 3.82 sec) test_shg_integrals_02.inp - OK ( 1.67 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/LIBTEST (134 of 237) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-rtp-2 (150 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679E+00 OK ( 16.43 sec) ch3.inp 2.83902801E+01 OK ( 8.92 sec) ch4-admm.inp -7.10694725E+00 OK ( 14.64 sec) h2o.inp 1.26297506E+01 OK ( 5.57 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-hfx-stress (136 of 237) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-gpw-6-3 (151 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246289284 OK ( 9.97 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246289283 OK ( 10.08 sec) CH3-BP-NONE.inp -7.36784986949248 OK ( 10.17 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794174099 OK ( 11.43 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 7.79 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-admm-1 (137 of 237) done in 53.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731283726 OK ( 12.30 sec) H2_tz2p_lri_diag.inp -1.05776908391246 OK ( 3.86 sec) H2_tz2p_lri_ot.inp -1.10263848158001 OK ( 3.61 sec) O2_opt_lribas.inp 0.0001055025 OK ( 4.85 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 4.72 sec) O2_debug_ints.inp - OK ( 4.43 sec) H2O_lri_stress.inp -17.14960221353749 OK ( 4.42 sec) H2O_lri_inv_autoselect.inp -17.14529622380324 OK ( 2.02 sec) H2O_lri_shg.inp -10.25090613732856 OK ( 3.53 sec) H2O_lri_molopt.inp -17.16068981248453 OK ( 13.86 sec) H2O_lri_ppl.inp 0.00096169 OK ( 12.62 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-lrigpw (125 of 237) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-hybrid-2 (153 of 237) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-15 (152 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.08 sec) c_17_rutile.inp - OK ( 0.05 sec) c_17_sCrFe.inp - OK ( 0.26 sec) c_17_SeTl.inp - OK ( 0.10 sec) c_17_Si2U3.inp - OK ( 0.11 sec) c_17_SiU3.inp - OK ( 0.10 sec) c_17_TCC.inp - OK ( 0.07 sec) c_17_ThH2.inp - OK ( 0.05 sec) c_17_V4Zn5.inp - OK ( 0.11 sec) c_17_zircon.inp - OK ( 0.13 sec) c_1_AsKSe2.inp - OK ( 0.10 sec) c_1_FeS2.inp - OK ( 0.09 sec) c_21_bainite.inp - OK ( 0.09 sec) c_21_bquartz.inp - OK ( 0.07 sec) c_21_CrSi2.inp - OK ( 0.07 sec) c_21_Mg2Ni.inp - OK ( 0.08 sec) c_22_Al5C3N.inp - OK ( 0.10 sec) c_22_bgraphite.inp - OK ( 0.05 sec) c_22_BN.inp - OK ( 0.08 sec) c_22_moissanite4.inp - OK ( 0.07 sec) c_22_moissanite6.inp - OK ( 0.09 sec) c_22_wurzite.inp - OK ( 0.06 sec) c_23_calcite.inp - OK ( 0.11 sec) c_23_Fe2P.inp - OK ( 0.09 sec) c_23_KAgCN2.inp - OK ( 0.14 sec) c_24_aLa.inp - OK ( 0.06 sec) c_24_AlB4Mg.inp - OK ( 0.11 sec) c_24_AlCCr2.inp - OK ( 0.12 sec) c_24_AlN3Ti4.inp - OK ( 0.14 sec) c_24_AsTi.inp - OK ( 0.09 sec) c_24_BNk.inp - OK ( 0.08 sec) c_24_CaCu5.inp - OK ( 0.10 sec) c_24_CaIn2.inp - OK ( 0.08 sec) c_24_CMo.inp - OK ( 0.12 sec) c_24_CoSn.inp - OK ( 0.10 sec) c_24_Ctb.inp - OK ( 0.08 sec) c_24_Cu2Te.inp - OK ( 0.08 sec) c_24_CuS.inp - OK ( 0.11 sec) c_24_graphite.inp - OK ( 0.06 sec) c_24_hcpA3.inp - OK ( 0.05 sec) c_24_idealo.inp - OK ( 0.09 sec) c_24_InNi2.inp - OK ( 0.07 sec) c_24_lavesC14.inp - OK ( 0.07 sec) c_24_lavesC36.inp - OK ( 0.13 sec) c_24_Li3N.inp - OK ( 0.06 sec) c_24_LiBC.inp - OK ( 0.10 sec) c_24_londsalite.inp - OK ( 0.06 sec) c_24_MoS2.inp - OK ( 0.09 sec) c_24_Na3As.inp - OK ( 0.09 sec) c_24_Ni3Sn.inp - OK ( 0.07 sec) c_24_NiAs.inp - OK ( 0.06 sec) c_24_sHex.inp - OK ( 0.04 sec) c_24_tridymite.inp - OK ( 0.08 sec) c_24_W2B5.inp - OK ( 0.11 sec) c_25_AgAuSe.inp - OK ( 0.09 sec) c_25_AlPS4.inp - OK ( 0.09 sec) c_25_BaS3.inp - OK ( 0.09 sec) c_27_aIrV.inp - OK ( 0.09 sec) c_27_aNp.inp - OK ( 0.08 sec) c_27_aS.inp - OK ( 0.13 sec) c_27_aU.inp - OK ( 0.06 sec) c_27_bP.inp - OK ( 0.05 sec) c_27_C3Cr7.inp - OK ( 0.21 sec) c_27_CaCl2.inp - OK ( 0.09 sec) c_27_CaTiO3.inp - OK ( 0.11 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-sym-2 (139 of 237) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-dm-ls-scf-2 (154 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.09 sec) c_8_Fe2P.inp - OK ( 0.11 sec) c_8_gSe.inp - OK ( 0.04 sec) c_8_Ni3S2.inp - OK ( 0.08 sec) c_9_LiNbO3.inp - OK ( 0.08 sec) c_9_moissanite.inp - OK ( 0.10 sec) c_9_NiS.inp - OK ( 0.08 sec) c_s24_CrCl3.inp - OK ( 0.12 sec) G_C1.inp - OK ( 0.06 sec) G_C2h.inp - OK ( 0.06 sec) G_C2.inp - OK ( 0.07 sec) G_C2v.inp - OK ( 0.06 sec) G_C3h.inp - OK ( 0.07 sec) G_C3.inp - OK ( 0.07 sec) G_C3v.inp - OK ( 0.06 sec) G_C4h.inp - OK ( 0.06 sec) G_C4.inp - OK ( 0.07 sec) G_C4v.inp - OK ( 0.06 sec) G_C5h.inp - OK ( 0.07 sec) G_C5.inp - OK ( 0.04 sec) G_C5v.inp - OK ( 0.06 sec) G_C6h.inp - OK ( 0.05 sec) G_C6.inp - OK ( 0.07 sec) G_C6v.inp - OK ( 0.06 sec) G_C7h.inp - OK ( 0.07 sec) G_C7.inp - OK ( 0.05 sec) G_C7v.inp - OK ( 0.07 sec) G_C8h.inp - OK ( 0.04 sec) G_C8.inp - OK ( 0.07 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 ( 0.05 sec) G_D2d.inp - OK ( 0.06 sec) G_D2h.inp - OK ( 0.04 sec) G_D2.inp - OK ( 0.04 sec) G_D3d.inp - OK ( 0.03 sec) G_D3h.inp - OK ( 0.03 sec) G_D3.inp - OK ( 0.03 sec) G_D4d.inp - OK ( 0.05 sec) G_D4h.inp - OK ( 0.05 sec) G_D4.inp - OK ( 0.03 sec) G_D5d.inp - OK ( 0.04 sec) G_D5h.inp - OK ( 0.07 sec) G_D5.inp - OK ( 0.06 sec) G_D6d.inp - OK ( 0.04 sec) G_D6h.inp - OK ( 0.05 sec) G_D6.inp - OK ( 0.03 sec) G_D7d.inp - OK ( 0.04 sec) G_D7h.inp - OK ( 0.03 sec) G_D7.inp - OK ( 0.05 sec) G_D8d.inp - OK ( 0.04 sec) G_D8h.inp - OK ( 0.07 sec) G_D8.inp - OK ( 0.04 sec) G_Dinfh.inp - OK ( 0.04 sec) G_Ih.inp - OK ( 0.04 sec) G_I.inp - OK ( 0.13 sec) G_Kh.inp - OK ( 0.06 sec) G_Oh.inp - OK ( 0.04 sec) G_O.inp - OK ( 0.04 sec) G_S4.inp - OK ( 0.05 sec) G_S6.inp - OK ( 0.06 sec) G_S8.inp - OK ( 0.05 sec) G_Td.inp - OK ( 0.04 sec) G_Th.inp - OK ( 0.05 sec) G_T.inp - OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-sym-5 (141 of 237) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-cdft-4-2 (155 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38599896766860 OK ( 12.24 sec) 2H2O_dpa_2.inp -34.38595039551149 OK ( 12.41 sec) 2H2O_dpa_3.inp -34.38555801918627 OK ( 13.49 sec) 2H2O_dpa_4.inp -34.32111668388265 OK ( 12.03 sec) 2H2O_dpa_5.inp -34.38555810389968 OK ( 19.98 sec) 2H2O_dpa_6.inp -34.32111641414406 OK ( 19.34 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-lrigpw-2 (126 of 237) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/DFTB/regtest-nonscc (156 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.09 sec) c_10_Al3Ni2.inp - OK ( 0.10 sec) c_10_aSm.inp - OK ( 0.07 sec) c_10_BaPtSb.inp - OK ( 0.10 sec) c_10_bB.inp - OK ( 0.51 sec) c_10_Bi2Te3.inp - OK ( 0.06 sec) c_10_bO2.inp - OK ( 0.04 sec) c_10_CaC6.inp - OK ( 0.07 sec) c_10_caswellsiverite.inp - OK ( 0.09 sec) c_10_Fe7W6.inp - OK ( 0.11 sec) c_10_H3Ho.inp - OK ( 0.10 sec) c_10_hgraphite.inp - OK ( 0.06 sec) c_10_LiNbO3.inp - OK ( 0.10 sec) c_10_Mo2B5.inp - OK ( 0.10 sec) c_10_omega.inp - OK ( 0.06 sec) c_10_WC.inp - OK ( 0.05 sec) c_12_Al2CdS4.inp - OK ( 0.08 sec) c_12_BPO4.inp - OK ( 0.09 sec) c_13_MoNi4.inp - OK ( 0.07 sec) c_13_PdS.inp - OK ( 0.11 sec) c_13_Te4Ti5.inp - OK ( 0.09 sec) c_14_cristaobalite.inp - OK ( 0.10 sec) c_14_keatite.inp - OK ( 0.14 sec) c_14_ST12.inp - OK ( 0.07 sec) c_15_BaS3.inp - OK ( 0.06 sec) c_15_chalcopyrite.inp - OK ( 0.09 sec) c_15_PZT.inp - OK ( 0.07 sec) c_15_stannite.inp - OK ( 0.10 sec) c_17_Al2Cu.inp - OK ( 0.06 sec) c_17_Al3Ti.inp - OK ( 0.08 sec) c_17_Al3Zr.inp - OK ( 0.09 sec) c_17_Al4Ba.inp - OK ( 0.07 sec) c_17_anatase.inp - OK ( 0.06 sec) c_17_aPa.inp - OK ( 0.06 sec) c_17_AsCuSiZr.inp - OK ( 0.12 sec) c_17_AuCu.inp - OK ( 0.06 sec) c_17_B50.inp - OK ( 0.23 sec) c_17_bBeO.inp - OK ( 0.10 sec) c_17_BCT5Si.inp - OK ( 0.07 sec) c_17_bNp.inp - OK ( 0.07 sec) c_17_bSn.inp - OK ( 0.04 sec) c_17_bU.inp - OK ( 0.08 sec) c_17_Cu2Sb.inp - OK ( 0.09 sec) c_17_CuTi3.inp - OK ( 0.07 sec) c_17_Ga2Hf.inp - OK ( 0.08 sec) c_17_gCuTi.inp - OK ( 0.09 sec) c_17_HoCoGa5.inp - OK ( 0.09 sec) c_17_In2S3.inp - OK ( 0.15 sec) c_17_In.inp - OK ( 0.06 sec) c_17_Ir3Si.inp - OK ( 0.10 sec) c_17_Mn12Th.inp - OK ( 0.13 sec) c_17_Mn3O4.inp - OK ( 0.12 sec) c_17_MoB.inp - OK ( 0.10 sec) c_17_MoSi2.inp - OK ( 0.06 sec) c_17_N2.inp - OK ( 0.04 sec) c_17_NbNi8.inp - OK ( 0.11 sec) c_17_NbP.inp - OK ( 0.07 sec) c_17_PbO.inp - OK ( 0.07 sec) c_17_PPr4.inp - OK ( 0.23 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-sym-1 (144 of 237) done in 37.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.006619055781805 OK ( 21.62 sec) RI_laplace_MP2_CH3.inp -7.261684323126699 OK ( 26.30 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-ri-laplace-mp2 (142 of 237) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-2 (157 of 237) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/SE/regtest-4 (158 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.160043265155597 OK ( 6.20 sec) Cubic_RPA_H2O_check_filtering.inp -17.160043265154563 OK ( 6.25 sec) Cubic_RPA_H2O_check_group_sizes.inp -17.157441957210057 OK ( 5.49 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159936957407 OK ( 4.82 sec) Cubic_RPA_CH3.inp -7.415768771743427 OK ( 11.64 sec) Cubic_RPA_check_PAOs.inp -17.144594096520798 OK ( 6.78 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-rpa-cubic-scaling (145 of 237) done in 46.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.48 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.72 sec) H+.inp 0.016349647995117 OK ( 0.66 sec) ef.inp 0.000237442973528 OK ( 0.03 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.29 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.14 sec) multipole_charge.inp -15.287642442896628 OK ( 0.08 sec) multipole_charge_check.inp -15.287641646632403 OK ( 0.08 sec) multipole_charge2.inp 6.596674009793626 OK ( 0.02 sec) multipole_charge3.inp 2.733060249900690 OK ( 0.04 sec) multipole_charge_dipole.inp -0.075070707584016 OK ( 0.04 sec) multipole_charge_quadrupole.inp -0.075069611498002 OK ( 0.02 sec) multipole_dipole.inp -0.010818588952921 OK ( 0.02 sec) multipole_dipole_quadrupole.inp -0.002019442612467 OK ( 0.04 sec) multipole_quadrupole.inp -0.001005395772078 OK ( 0.05 sec) multipole_zero.inp 0.113890035603410 OK ( 0.04 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 2.42 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 2.15 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855519 OK ( 1.11 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717433 OK ( 4.28 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400947 OK ( 1.73 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 1.56 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783028 OK ( 3.59 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514104731 OK ( 5.83 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.37 sec) multipole_charge.dbg_f_real.inp -0.445548301020569 OK ( 0.61 sec) multipole_charge.dbg_f_rec.inp -0.448621623307337 OK ( 0.41 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-1-3 (148 of 237) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QMMM/QS/regtest-shell-pol (160 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 1.54 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 1.61 sec) water_3_dist.inp -0.146090953012E-03 OK ( 1.58 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.33 sec) water_hbonds_dist.inp 0.757996144597E-04 OK ( 1.62 sec) ethene.inp 0.300193181240E-02 OK ( 0.43 sec) butane.inp 0.465913117368E-01 OK ( 1.51 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.42 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.59 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 1.02 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.53 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.40 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.40 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.47 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.37 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.23 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.45 sec) h2po4.inp -0.793833783008E+01 OK ( 0.69 sec) multi_psf.inp -0.379512460146E+01 OK ( 2.57 sec) multi_frag.inp -0.417322869047E+01 OK ( 6.99 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 2.77 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.25 sec) water_intern.inp 0.326709021725E-02 OK ( 0.12 sec) argon_msst.inp 0.400621469680E+03 OK ( 0.17 sec) argon_msst_damped.inp 0.393987889378E+03 OK ( 0.17 sec) h2.inp 0.0031286159 OK ( 0.03 sec) h2_parse.inp 0.0031286159 OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-1-2 (147 of 237) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-stress (161 of 237) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-nmr-5 (159 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2148535754 OK ( 7.64 sec) si8_lsd_broy_wc_list.inp 992.1692768699 OK ( 7.63 sec) si8_lsd_broy_wc_list_rst.inp 991.9475505181 OK ( 7.78 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 8.10 sec) c8_kerker.inp -44.11857062837849 OK ( 1.82 sec) c8_pmix.inp -43.56688833744322 OK ( 1.84 sec) c8_pmix_gapw.inp -41.11266625407773 OK ( 3.09 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-gpw-6-3 (151 of 237) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-hirshfeld (162 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615058 OK ( 3.05 sec) HeH-cdft-newton-fd1.inp -2.432124886223665 OK ( 11.04 sec) HeH-cdft-md-newton-1-1.inp -2.438122049744149 OK ( 6.29 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661476810 OK ( 7.96 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661476810 OK ( 8.70 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966301788 OK ( 8.36 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-cdft-4-3 (146 of 237) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QMMM/QS/regtest-image (163 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509169301557 OK ( 0.69 sec) ace_ala_nme_pm6_01.inp -67.527159993652731 OK ( 2.62 sec) ace_ala_nme_pm6_02.inp -67.527159993652958 OK ( 2.59 sec) ace_ala_nme_pm6_03.inp -67.527159993652958 OK ( 2.72 sec) ace_ala_nme_pm6_04.inp -67.527160019357098 OK ( 1.75 sec) ace_ala_nme_pm6_05.inp -67.527160019357098 OK ( 1.93 sec) ace_ala_nme_pm6_06.inp -67.527160019357098 OK ( 1.90 sec) ace_ala_nme_pm6_07.inp -67.527159822622934 OK ( 2.71 sec) ace_ala_nme_pm6_08.inp -67.527159402693314 OK ( 2.88 sec) ace_ala_nme_pm6_09.inp -67.527159402693314 OK ( 2.81 sec) ace_ala_nme_pm6_10.inp -67.527164714465016 OK ( 1.69 sec) ace_ala_nme_pm6_11.inp -67.527159837484305 OK ( 1.91 sec) ace_ala_nme_pm6_12.inp -67.527159837484305 OK ( 1.74 sec) H2O-32-dftb-trs4.inp -32.574186155822055 OK ( 0.43 sec) H2O-32-dftb-ls-5.inp -65.156508930405778 OK ( 0.63 sec) H2O-32-dftb-ls-6.inp -65.156509169301557 OK ( 0.66 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-dm-ls-scf-2 (154 of 237) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/NEB/regtest-4 (164 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581172 OK ( 3.85 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728367 OK ( 6.00 sec) CH3-hybrid-handh-lsd.inp -39.50416074421430 OK ( 5.56 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535624 OK ( 5.66 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303279 OK ( 5.88 sec) NE-hybrid-HSE03-lda.inp -128.91384797313998 OK ( 5.22 sec) NE-hybrid-HSE06-lda.inp -128.80112152304480 OK ( 4.27 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-hybrid-2 (153 of 237) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-meta (165 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 2.14 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 3.11 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 2.26 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 2.07 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 2.01 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 2.30 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 1.04 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 1.91 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 0.80 sec) H2-rtp-efield.inp -0.82968796540245 OK ( 3.13 sec) H2-emd-efield.inp -0.894866854822E+00 OK ( 4.18 sec) H2-emd-efield-ramp.inp -0.886674608725E+00 OK ( 4.27 sec) H2-emd-efield-custom.inp -0.902238072010E+00 OK ( 3.98 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349550 OK ( 1.84 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701467051 OK ( 7.12 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-rtp-2 (150 of 237) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-mp2-2 (166 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-gapw-3 CO.inp -113.27555193628942 OK ( 8.42 sec) CO_xastpxhh.inp -103.60211898341214 OK ( 22.91 sec) CO_xastpval.inp -113.27555193676176 OK ( 1.41 sec) CO_xastpxhh_loclist.inp -89.94440214384498 OK ( 4.86 sec) CO_xes_core1homo0.inp -112.77416154443839 OK ( 10.87 sec) CO_xes_core0.5.inp -103.51266887220346 OK ( 21.27 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-gapw-3 (140 of 237) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-ot-refine-2 (167 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615058 OK ( 2.97 sec) HeH-cdft-newton-fd1backward.inp -2.80098785124350 OK ( 2.79 sec) HeH-cdft-newton-fd2.inp -2.71319689178890 OK ( 3.67 sec) HeH-cdft-newton-fd1central.inp -2.76357315492353 OK ( 3.78 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852166926040 OK ( 10.32 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516484 OK ( 2.09 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211811927554 OK ( 12.52 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-cdft-4-2 (155 of 237) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-gpw-2-1 (168 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.14 sec) ch2o-2.inp -5.82159061359820 OK ( 0.23 sec) ch2o-3.inp -5.81373413468792 OK ( 0.27 sec) ch2o-r.inp -5.81373413468792 OK ( 0.29 sec) h2-1.inp -0.70875565358819 OK ( 0.08 sec) h2-2.inp -0.70875565358819 OK ( 0.08 sec) h2-3.inp -0.70875565358819 OK ( 0.08 sec) h2-4.inp -0.71042952969309 OK ( 0.23 sec) h2o-32_1.inp -131.08636939008781 OK ( 1.02 sec) h2o-32_2.inp -131.07999691054360 OK ( 1.03 sec) h2o-32_3.inp -131.07520911566402 OK ( 0.69 sec) h2o-32_4.inp -131.07520911521175 OK ( 3.96 sec) MoS.inp -2.99616182900092 OK ( 0.39 sec) n2.inp -4.86560729572791 OK ( 1.34 sec) s2.inp -4.83731808711857 OK ( 0.32 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.15 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.40 sec) h2o-32_atprop.inp -131.08636939008781 OK ( 1.09 sec) co2_1.inp -8.55586246566686 OK ( 0.09 sec) co2_2.inp -8.55586246566686 OK ( 0.10 sec) co2_3.inp -8.55586246566686 OK ( 0.10 sec) si_kp1.inp -10.06358203475393 OK ( 1.73 sec) si_kp2.inp - OK ( 9.82 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/DFTB/regtest-nonscc (156 of 237) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-dft-vdw-corr-1 (169 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-pexsi test_pexsi_md.inp -17.161733576721328 OK ( 12.80 sec) test_pexsi.inp -103.006481136713347 OK ( 8.09 sec) test_entropic_pexsi.inp -31.161826985133604 OK ( 20.19 sec) rho_mixing_pexsi.inp -43.839713739194877 OK ( 35.86 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-pexsi (143 of 237) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QMMM/DFTB/regtest (170 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.47 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.52 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.53 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.52 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.53 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.51 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.51 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.58 sec) fixed_points.inp 17.200199874623529 OK ( 0.03 sec) mtd_test0.inp -0.752844452888E-02 OK ( 9.66 sec) mtd_test0_hill.inp -0.827793953458E-02 OK ( 10.20 sec) mtd_test0_cuthill.inp -0.876148634878E-02 OK ( 9.56 sec) mtd_test0_hillslow.inp -0.975271933341E-02 OK ( 10.08 sec) mtd_test0_cuthillslow.inp -0.980794744892E-02 OK ( 9.83 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-15 (152 of 237) done in 62.00 sec Missing file TEST_FILES_RESET in QMMM/xTB/regtest ? Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QMMM/xTB/regtest (171 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429753207 OK ( 15.75 sec) input_shell.inp -178.836492433311378 OK ( 15.88 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QMMM/QS/regtest-shell-pol (160 of 237) done in 34.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260921 OK ( 2.69 sec) 2gly_IT-NEB-CV.inp -1.78745287536026 OK ( 4.75 sec) 2gly_IT-NEB-CV-res.inp -1.79824935487272 OK ( 1.98 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379294917568 OK ( 6.98 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84478528461756 OK ( 6.33 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/NEB/regtest-4 (164 of 237) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-gpw-9 (172 of 237) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QMMM/QS/regtest-gapw (173 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/SE/regtest-4 4ring1.inp -596.99320483803410 OK ( 4.18 sec) 4ring2.inp -596.99253719756643 OK ( 4.25 sec) 5ring1.inp -747.21035426295066 OK ( 3.78 sec) 5ring2.inp -747.21035426294986 OK ( 3.81 sec) 5ring3.inp -747.20965558444311 OK ( 3.89 sec) 6ring1.inp -896.90110401255549 OK ( 3.50 sec) 6ring2.inp -896.90118006226896 OK ( 3.66 sec) 6ring3.inp -896.90058084917609 OK ( 3.73 sec) 6ring4.inp -896.90057395799772 OK ( 3.59 sec) 6ring5.inp -896.90289247650730 OK ( 3.73 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/SE/regtest-4 (158 of 237) done in 45.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.30 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.43 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.38 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.14 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.15 sec) H2O-32_SPME_res_2.inp -0.589934803323E+00 OK ( 0.15 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.15 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.14 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.35 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.14 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.58 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.14 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.14 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.31 sec) water_IPBV.inp -0.774426618559E+01 OK ( 0.78 sec) water_IPBV_flex.inp -0.642809999235E+01 OK ( 0.67 sec) sod.inp 0.119421504330E+02 OK ( 0.29 sec) sod2.inp 0.119421504330E+02 OK ( 0.30 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 1.08 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 1.06 sec) nacl_wat.inp -0.911029622425E+01 OK ( 2.84 sec) H2O-ST_debug.inp 0.0000019781 OK ( 5.07 sec) H2O-32_SPME_fixed_clv.inp -0.802202744327E-04 OK ( 0.43 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.39 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 6.03 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 6.12 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 1.09 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-2 (157 of 237) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-cdft-4-1 (174 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641576939 OK ( 0.64 sec) htest_2.inp -17.14603641576939 OK ( 0.63 sec) htest_3.inp -17.14603641576939 OK ( 0.74 sec) htest_4.inp -17.14603641576939 OK ( 0.63 sec) htest_5.inp -17.14603641576939 OK ( 0.64 sec) htest_6.inp -17.14603641576939 OK ( 0.87 sec) htest_7.inp -17.13771713040777 OK ( 0.92 sec) htest_8.inp -17.13771713040777 OK ( 0.89 sec) htest_9.inp -17.13771713040777 OK ( 1.18 sec) hlsd_1.inp -16.81101156919300 OK ( 1.26 sec) hlsd_2.inp -16.81101156919300 OK ( 1.61 sec) hlsd_3.inp -16.81101156919300 OK ( 1.19 sec) hlsd_4.inp -16.81101156919300 OK ( 1.27 sec) hlsd_5.inp -16.81101156919300 OK ( 1.54 sec) hlsd_6.inp -16.80070757657569 OK ( 1.76 sec) hlsd_7.inp -16.80070757657569 OK ( 1.81 sec) hlsd_8.inp -16.80070757657569 OK ( 2.13 sec) hlsd_9.inp -16.80070757657569 OK ( 1.86 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-hirshfeld (162 of 237) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/TMC/regtest (176 of 237) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QMMM/QS/regtest-4 (175 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.432173E-02 OK ( 4.25 sec) LiH-stress-lda-uks.inp -5.413E-02 OK ( 6.76 sec) LiH-stress-pbe-rks.inp 3.105924E-01 OK ( 6.09 sec) LiH-stress-pbe-uks.inp 1.151E-01 OK ( 11.23 sec) SiC-stress-pbe-nlcc.inp -1.846324E+01 OK ( 4.74 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-stress (161 of 237) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-1-1 (177 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117666933 OK ( 0.55 sec) h2o_ot_chol_diis_1.inp -17.13847256793131 OK ( 0.66 sec) h2o_ot_lwdn_1.inp -17.09607220195586 OK ( 0.60 sec) h2o_ot_lwdn_diis_1.inp -17.13832134599279 OK ( 0.68 sec) o2_ot_chol_1.inp -31.70785812512160 OK ( 0.73 sec) o2_ot_chol_diis_1.inp -31.82229826057907 OK ( 0.87 sec) o2_ot_lwdn_1.inp -31.70373819277020 OK ( 0.70 sec) o2_ot_lwdn_diis_1.inp -31.81621403028392 OK ( 0.88 sec) h2o_ot_precond_2.inp -15.99989407894976 OK ( 0.25 sec) h2o_ot_precond_3.inp -15.99989407894976 OK ( 0.28 sec) h2o_ot_precond_5.inp -15.99918948158304 OK ( 0.32 sec) h2o_ot_precond_6.inp -15.99918948158304 OK ( 0.27 sec) h2o_ot_precond_7.inp -15.97103079410608 OK ( 0.31 sec) h2o_ot_precond_8.inp -15.97103079410608 OK ( 0.29 sec) h2o_ot_precond_10.inp -16.03148125381919 OK ( 0.31 sec) h2o_ot_precond_11.inp -16.03148125381919 OK ( 0.30 sec) no_ot_precond_2.inp -24.42342773825242 OK ( 0.35 sec) no_ot_precond_3.inp -24.42342773825242 OK ( 0.40 sec) no_ot_precond_5.inp -24.52785846603322 OK ( 0.39 sec) no_ot_precond_6.inp -24.52785846603322 OK ( 0.41 sec) no_ot_precond_7.inp -24.50843741738434 OK ( 0.42 sec) no_ot_precond_8.inp -24.50843741738434 OK ( 0.43 sec) no_ot_precond_10.inp -24.51330398784122 OK ( 0.40 sec) no_ot_precond_11.inp -24.51330398784122 OK ( 0.43 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-ot-refine-2 (167 of 237) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-chi-1 (178 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 4.24 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 4.25 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 2.83 sec) o2-gapw-uks-1.inp 0.754508E+03 OK ( 10.18 sec) o2-gapw-uks-3.inp 0.106841E+04 OK ( 9.86 sec) o2-gapw-uks-4.inp 0.766186E+03 OK ( 6.62 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-nmr-5 (159 of 237) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-14 (179 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612482887 OK ( 17.34 sec) H2O-02.inp -17.157097357547684 OK ( 17.07 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-mp2-2 (166 of 237) done in 36.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976103 OK ( 7.39 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976103 OK ( 8.00 sec) Cu-H2-qmmm-image-2.inp -1.15440438006409 OK ( 7.46 sec) Cu-H2-qmmm-image-3.inp -1.11673069976121 OK ( 12.00 sec) Cu-H2-qmmm-image-4.inp -1.11520145054302 OK ( 2.80 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QMMM/QS/regtest-image (163 of 237) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-10 (180 of 237) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-ot-refine (181 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390000E+02 OK ( 31.17 sec) acid_water_meta.inp -79.84585655592815 OK ( 6.55 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-meta (165 of 237) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-cdft-1 (182 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.23 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.21 sec) wdimmc_scc.inp -4.07060757309578 OK ( 0.16 sec) wdimmc_nonscc.inp -4.10169797261566 OK ( 0.17 sec) epc_1.inp -4.07357205844602 OK ( 0.23 sec) epc_2.inp -4.07355023693330 OK ( 0.19 sec) epc_3.inp -4.10500910796087 OK ( 0.22 sec) epc_4.inp -4.07358020377115 OK ( 0.31 sec) fdeb_1.inp - OK ( 1.90 sec) fdeb_2.inp - OK ( 1.71 sec) fdeb_3.inp - OK ( 1.58 sec) fdeb_4.inp - OK ( 2.09 sec) fdeb_5.inp - OK ( 1.65 sec) fdeb_6.inp - OK ( 2.27 sec) fdeb_7.inp - OK ( 2.80 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QMMM/DFTB/regtest (170 of 237) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QMMM/SE/regtest_2 (183 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.541352 OK ( 8.91 sec) H2-vib_tc.inp -5.75138548 OK ( 8.58 sec) H2O-2.inp -17.14619644954590 OK ( 1.48 sec) H2O-3.inp -17.14553123459409 OK ( 1.62 sec) H2O-4.inp -17.14677584574921 OK ( 1.58 sec) ZrO.inp -62.20520122489680 OK ( 0.93 sec) Ar-12.inp -21.04251999575907 OK ( 1.34 sec) Ar-13.inp -21.12624107439709 OK ( 1.28 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-gpw-2-1 (168 of 237) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-mp2-1 (184 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/TMC/regtest TMC_walltime.inp 0.71136711932820296 OK ( 2.03 sec) TMC_1pot_H2ONH4.inp 0.20328768924022128 OK ( 0.16 sec) TMC_prot_reorder.inp 4.7761910846989535 OK ( 1.78 sec) TMC_atom_swap_test.inp 0.84895905876093902 OK ( 0.31 sec) TMC_PT.inp 0.55029051152245467 OK ( 0.28 sec) TMC_NPT.inp 4.4183527090890706 OK ( 0.81 sec) TMC_NPT_2pot.inp 4.7682876287348019 OK ( 1.82 sec) TMC_NPT_2pot_2.inp 4.7658426157334564 OK ( 1.80 sec) TMC_NPT_2pot_PT.inp 4.7855708318741730 OK ( 1.32 sec) TMC_sub_box.inp - OK ( 1.67 sec) TMC_test_restart_0.inp 0.56475525941138960 OK ( 0.15 sec) TMC_test_restart_1.inp 0.55218050338752245 OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/TMC/regtest (176 of 237) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-gapw-2 (185 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237045416 OK ( 0.34 sec) wdim_nonscc.inp -5.77017237045416 OK ( 0.33 sec) wdimmc_scc.inp -5.76659939304633 OK ( 0.36 sec) wdimmc_nonscc.inp -5.76659939304633 OK ( 0.36 sec) epc_1.inp -5.77019903371505 OK ( 0.36 sec) epc_2.inp -5.77017237045416 OK ( 0.34 sec) epc_3.inp -5.77019903371505 OK ( 0.35 sec) epc_4.inp -5.77021119364704 OK ( 0.42 sec) fdeb_1.inp - OK ( 2.03 sec) fdeb_2.inp - OK ( 1.98 sec) fdeb_3.inp - OK ( 1.92 sec) fdeb_4.inp - OK ( 2.39 sec) fdeb_5.inp - OK ( 1.74 sec) fdeb_6.inp - OK ( 2.32 sec) fdeb_7.inp - OK ( 2.99 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QMMM/xTB/regtest (171 of 237) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QMMM/QS/regtest-2-erf (186 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052093980 OK ( 4.31 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.46 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.13 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.14 sec) dftd2_t4.inp -0.02785607360072 OK ( 3.02 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.60 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.29 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.84 sec) dftd3src1.inp -0.02610167828267 OK ( 5.67 sec) dftd3src2.inp -0.01190472609911 OK ( 15.05 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-dft-vdw-corr-1 (169 of 237) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-md-lgvregion (187 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.32 sec) pot_input.inp 0.427871243040E-01 OK ( 0.10 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.12 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.13 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.11 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.14 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.13 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.13 sec) gmax.inp -0.108299222629E+01 OK ( 0.16 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.20 sec) argon_muc.inp -0.417066334171E+00 OK ( 1.33 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 1.39 sec) argon.inp -0.211229963864E+00 OK ( 1.19 sec) argon_npt.inp -0.205974024480E+00 OK ( 1.12 sec) water_1.inp 0.374760458659E-02 OK ( 1.53 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.24 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.24 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.23 sec) water_2.inp 0.268336530288E-02 OK ( 1.49 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 1.49 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-1-1 (177 of 237) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QMMM/QS/regtest-2-swave (188 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10962552566520 OK ( 30.36 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-gpw-9 (172 of 237) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-8 (189 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615058 OK ( 2.98 sec) HeH-cdft-secant.inp -2.43380161366957 OK ( 4.50 sec) HeH-cdft-broyden-bt1.inp -2.43247404298232 OK ( 7.33 sec) HeH-cdft-broyden-bt2.inp -2.43226496743131 OK ( 7.29 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270790309097 OK ( 5.23 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-cdft-4-1 (174 of 237) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-cdft-2 (190 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440731388 OK ( 4.03 sec) crys_per_qmmm_anal.inp -0.03306937241457 OK ( 3.95 sec) crys_per_qmmm_spln.inp -0.03306936676743 OK ( 4.20 sec) crys_per_qmmm_none.inp -0.08375440731412 OK ( 2.26 sec) acn-qmmm-re.inp -14.78512402428044 OK ( 1.34 sec) acn-conn-1.inp -291.98859621231048 OK ( 4.79 sec) wat_nacl.inp -16.691503876219247 OK ( 4.19 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QMMM/QS/regtest-4 (175 of 237) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-almo-eda (191 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 1.18 sec) argon-nose.inp -0.169562375558E+00 OK ( 1.30 sec) argon-csvr.inp -0.170032262039E+00 OK ( 1.25 sec) argon-gle.inp -0.178882251343E+00 OK ( 1.28 sec) argon-gle_r.inp -0.170320310332E+00 OK ( 1.34 sec) water_mm3.inp 0.003534941656640 OK ( 0.02 sec) lamol.inp 0.734695738723E+00 OK ( 2.75 sec) imp_test_11.inp 0.804574647188983 OK ( 0.05 sec) imp_test_12.inp 0.804574647188983 OK ( 0.05 sec) imp_test_21.inp 0.804574647188983 OK ( 0.05 sec) imp_test_22.inp 0.804574647188983 OK ( 0.05 sec) opbend_test.inp 3.691532536434223 OK ( 0.12 sec) 11_exvdw_12_exei.inp 1.750198649929873 OK ( 0.06 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.04 sec) 12_exvdw_12_exei.inp 1.313453412771051 OK ( 0.05 sec) 12_exvdw_12_exei_list_1.inp -3.667038449883563 OK ( 0.07 sec) 12_exvdw_12_exei_list_1_check.inp -3.667038449883563 OK ( 0.04 sec) 12_exvdw_12_exei_list_2.inp 1.750198649929873 OK ( 0.04 sec) 12_exvdw_12_exei_list_2_c.inp 1.750198649929873 OK ( 0.07 sec) 12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.07 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.03 sec) ignore.inp -0.911636536623E-06 OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-14 (179 of 237) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-gauss (192 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046728147 OK ( 4.61 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973526 OK ( 4.34 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475007 OK ( 14.79 sec) H2O-qmmm-hfx.inp -0.176043379385E+02 OK ( 8.23 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QMMM/QS/regtest-gapw (173 of 237) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/SE/regtest-3-3 (193 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 4.01 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 4.01 sec) O2-uks-chi-gpw-1.inp 0.102373E+03 OK ( 8.37 sec) O2-uks-chi-gpw-2.inp 0.102373E+03 OK ( 8.38 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-chi-1 (178 of 237) done in 28.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830622523 OK ( 1.30 sec) h2o_ot_refine_2.inp -17.09533893326595 OK ( 1.24 sec) h2o_ot_refine_diis_1.inp -17.16034285285234 OK ( 1.50 sec) h2o_ot_refine_diis_2.inp -17.13286784413786 OK ( 1.45 sec) o2_ot_refine_1.inp -31.50322326962443 OK ( 2.18 sec) o2_ot_refine_2.inp -31.29867256671145 OK ( 2.13 sec) o2_ot_refine_diis_1.inp -31.68975974949591 OK ( 2.65 sec) o2_ot_refine_diis_2.inp -31.26277230138733 OK ( 2.56 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 2.15 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-ot-refine (181 of 237) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-ot-1-vib (195 of 237) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-epr-2 (194 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 1.21 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 1.34 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 1.30 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 1.25 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.90 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 1.30 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 1.07 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 1.28 sec) Si_tersoff_qmmm.inp -3418.06809308961238 OK ( 7.47 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QMMM/SE/regtest_2 (183 of 237) done in 23.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.24 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.23 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.22 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.27 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.29 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.28 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 1.09 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 1.01 sec) nh3-meta-2.inp 0.646119453308E-02 OK ( 1.05 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 1.00 sec) nh3-meta-4.inp 0.152944525815E-01 OK ( 1.99 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 2.20 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 2.10 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.33 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 1.25 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 1.19 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 1.18 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-10 (180 of 237) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-elpa-qr (196 of 237) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-all-electron (197 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668711 OK ( 3.75 sec) water-cdft-1.inp 7.980507208154 OK ( 0.76 sec) water-cdft-2.inp 7.980507208154 OK ( 0.77 sec) water-cdft-3.inp 7.980507208154 OK ( 0.73 sec) water-cdft-4.inp 7.980507208154 OK ( 0.74 sec) water-cdft-5.inp 7.980507208154 OK ( 0.74 sec) water-cdft-6.inp 7.980507208154 OK ( 0.77 sec) water-cdft-9.inp 9.993315307080 OK ( 11.05 sec) water-cdft-7.inp 7.895327942825 OK ( 0.74 sec) water-cdft-8.inp 7.980463707323 OK ( 0.74 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-cdft-1 (182 of 237) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-hybrid-1 (198 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796692 OK ( 0.48 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061196071 OK ( 0.46 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560862247 OK ( 0.47 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633923 OK ( 0.47 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602230406 OK ( 0.49 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653665 OK ( 0.48 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584684 OK ( 0.48 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178599 OK ( 0.50 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069126081 OK ( 0.53 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474165067 OK ( 0.51 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340555361 OK ( 0.47 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093563 OK ( 0.52 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456139047 OK ( 0.52 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773841 OK ( 0.57 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146545 OK ( 0.51 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718382166 OK ( 0.54 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753631510 OK ( 0.55 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QMMM/QS/regtest-2-erf (186 of 237) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/FARMING/regtest-1 (199 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235012367 OK ( 9.77 sec) Li.inp -7.442887463667667 OK ( 14.89 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-mp2-1 (184 of 237) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/TMC/regtest_ana_post_proc (200 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994163 OK ( 2.29 sec) NO2-ROKS.inp -203.77833570926927 OK ( 5.72 sec) C-levelshift.inp -37.44694658478291 OK ( 2.75 sec) H2-pbe-restart-run.inp -0.60698327541570 OK ( 7.94 sec) H2-pbe-restart-rerun.inp -0.60698327541576 OK ( 1.87 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-gapw-2 (185 of 237) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/FE/regtest-1 (201 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130708 OK ( 0.48 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329911 OK ( 0.47 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208430419 OK ( 0.48 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743678 OK ( 0.45 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733718 OK ( 0.47 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918724425 OK ( 0.47 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301942 OK ( 0.48 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786991167 OK ( 0.52 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974590 OK ( 0.49 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888607 OK ( 0.50 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760651 OK ( 0.49 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635717048 OK ( 0.51 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153532482 OK ( 0.53 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491836 OK ( 0.51 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954617379 OK ( 0.55 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259602524 OK ( 0.53 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799581 OK ( 0.59 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QMMM/QS/regtest-2-swave (188 of 237) done in 19.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-gauss gsscs-gsscs.inp -0.157193249321371 OK ( 0.04 sec) gss-gsscs.inp -0.178953914220066 OK ( 0.02 sec) gss-gss.inp -0.141427140569007 OK ( 0.03 sec) gss-pntcs.inp -0.166636417376163 OK ( 0.02 sec) pntcs-gsscs.inp -0.206348926910702 OK ( 0.03 sec) pntcs-pntcs.inp -0.202570939121215 OK ( 0.04 sec) pnt-gsscs.inp -0.213789292944910 OK ( 0.04 sec) pnt-gss.inp -0.191065289715061 OK ( 0.03 sec) pnt-pntcs.inp -0.206857725628395 OK ( 0.02 sec) pnt-pnt.inp -0.205901899421172 OK ( 0.02 sec) gcd.gcd.inp -0.237489897094127 OK ( 0.02 sec) gcd.pcd.inp -0.210803365501400 OK ( 0.03 sec) gc_.gcd.inp -0.195304427242750 OK ( 0.02 sec) gc_.gq_.inp -0.240496263356152 OK ( 0.03 sec) gc_.pcd.inp -0.186788602367862 OK ( 0.02 sec) g_d.g_d.inp 0.002890736790409 OK ( 0.04 sec) g_d.p_d.inp 0.001676117356686 OK ( 0.04 sec) pcd.gcd.inp -0.210803365501400 OK ( 0.04 sec) pcd.pcd.inp -0.247802765044786 OK ( 0.02 sec) pc_.gcd.inp -0.186788602367862 OK ( 0.04 sec) pc_.gq_.inp -0.212546527552354 OK ( 0.03 sec) pc_.pcd.inp -0.190337985083343 OK ( 0.05 sec) pc_.pq_.inp -0.251871329336476 OK ( 0.02 sec) p_d.g_d.inp 0.001676117356686 OK ( 0.02 sec) p_d.p_d.inp 0.003912081049702 OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-gauss (192 of 237) done in 15.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350376127469 OK ( 2.35 sec) langevin_regions-2.inp -34.29677997265435 OK ( 2.41 sec) langevin_regions-3.inp -34.28350376127469 OK ( 2.46 sec) langevin_regions-4.inp -34.28727275621166 OK ( 2.49 sec) langevin_regions-5.inp -34.36743837328397 OK ( 3.43 sec) langevin_regions-6.inp -34.36335765695709 OK ( 3.53 sec) langevin_regions-7.inp -34.37404052082775 OK ( 3.44 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-md-lgvregion (187 of 237) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-9 (202 of 237) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-ot-refine-3 (203 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/TMC/regtest_ana_post_proc TMC_ana_create_traj_without_ana.inp - OK ( 0.46 sec) TMC_ana_density.inp 0.13965929400215982 OK ( 0.13 sec) TMC_ana_G_R.inp 5.1211942058198472E-003 OK ( 0.15 sec) TMC_ana_dip_cl.inp 0.24431502075681544 OK ( 0.12 sec) TMC_ana_deviation.inp 0.76812571375286065 OK ( 0.13 sec) TMC_ana_all.inp 0.76812571375286065 OK ( 0.18 sec) TMC_ana_extend_trajectory.inp - OK ( 0.47 sec) TMC_ana_restart.inp 0.75766069922260437 OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/TMC/regtest_ana_post_proc (200 of 237) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-as (205 of 237) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-11 (204 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 2.99 sec) G87_2.inp -0.145433971013E+01 OK ( 2.95 sec) G96.inp -0.136974966200E+01 OK ( 2.95 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 2.94 sec) water.inp -0.217671791224E-04 OK ( 1.74 sec) water_vel.inp 0.326955141886E-03 OK ( 1.60 sec) water_2.inp 0.210987116850E-02 OK ( 1.72 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-8 (189 of 237) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-rtp-1 (206 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615057 OK ( 3.00 sec) He+-noconstraint.inp -2.05007934458371 OK ( 0.67 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.80 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.61 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.66 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.58 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.67 sec) HeH-cdft-9.inp 0.000000000000 OK ( 0.76 sec) HeH-cdft-5.inp 0.1451730892952 OK ( 1.52 sec) HeH-cdft-6.inp 0.1451730892952 OK ( 1.53 sec) HeH-cdft-7.inp 0.1451730892952 OK ( 1.47 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.64 sec) HeH-cdft-10.inp 0.000000000000 OK ( 0.75 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-cdft-2 (190 of 237) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-13 (207 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073641211 OK ( 21.82 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-almo-eda (191 of 237) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-nmr-3 (208 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/FARMING/regtest-1 farming-1.inp - OK ( 1.34 sec) farming-2.inp - OK ( 1.35 sec) farming-3.inp - OK ( 0.86 sec) farming-4.inp - OK ( 1.27 sec) farming-5.inp - OK ( 1.77 sec) farming-6.inp - OK ( 0.67 sec) farming-7.inp - OK ( 1.42 sec) farming-8.inp - OK ( 1.49 sec) farming-9.inp - OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/FARMING/regtest-1 (199 of 237) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/NEB/regtest-2 (209 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088636 OK ( 3.90 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104208 OK ( 3.95 sec) H2O-hybrid-pbe0.inp -76.31995335312713 OK ( 3.95 sec) H2O-hybrid-b3lyp.inp -76.37338940401881 OK ( 3.70 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-hybrid-1 (198 of 237) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-cdft-3-1 (210 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 4.08 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 4.16 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 3.96 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/FE/regtest-1 (201 of 237) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-mom-1 (211 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 3.58 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 4.42 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 10.93 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-all-electron (197 of 237) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/NEB/regtest-1 (212 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377880861 OK ( 3.52 sec) wfn_ex2.inp -636.12635360967454 OK ( 3.37 sec) wfn_ex3.inp -636.12635356502892 OK ( 3.56 sec) wfn_ex4.inp -636.12635359100261 OK ( 4.12 sec) H2O-4.inp -636.04298707893395 OK ( 6.20 sec) LiH.inp 1.045281E+01 OK ( 1.35 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/SE/regtest-3-3 (193 of 237) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-kind (213 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.53 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.36 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.31 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.52 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.48 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.33 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.53 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.34 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.32 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.35 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.36 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.39 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-9 (202 of 237) done in 13.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.31 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.35 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.31 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.29 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.36 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.28 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.36 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.30 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.36 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.33 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.33 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.32 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-11 (204 of 237) done in 13.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 12.11 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 4.61 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 6.14 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-epr-2 (194 of 237) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-pao-3 (214 of 237) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/optimize_input/regtest-1 (215 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-elpa-qr si128-elpa.inp 0.24150048520094 OK ( 7.23 sec) si128-elpa-qr.inp 0.24150048520094 OK ( 7.15 sec) si128-elpa-qr-unsafe.inp 0.24150048520094 OK ( 7.18 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-elpa-qr (196 of 237) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-spin-spin-1 (216 of 237) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-properties/resp (217 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-13 pc-222.inp -0.105177118522E+02 OK ( 6.04 sec) check_ex_14.inp 0.005020140884419 OK ( 0.11 sec) test_ex_14.inp 0.005020140884419 OK ( 0.12 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.08 sec) H2O2_auto_excl.inp 1.344430914415782 OK ( 0.02 sec) H2O2_topo_excl.inp 1.351188670996930 OK ( 0.02 sec) SF6_auto_excl.inp 0.036554090374405 OK ( 0.02 sec) SF6_topo_excl.inp 0.050504879801888 OK ( 0.02 sec) Pt_1H2O_eam_tersoff.inp -0.323317211983553 OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-13 (207 of 237) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-nmr-2 (218 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715681654 OK ( 0.95 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715681653 OK ( 0.99 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200231914 OK ( 1.42 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200231914 OK ( 1.44 sec) h2o_ot_refine_3.inp -17.08884672062653 OK ( 0.62 sec) h2o_ot_refine_4.inp -17.11857283462034 OK ( 0.58 sec) o2_ot_refine_3.inp -31.60858514412411 OK ( 0.86 sec) o2_ot_refine_4.inp -31.58768162894826 OK ( 0.73 sec) h2o_ot_precond_1.inp -16.05766867320427 OK ( 0.33 sec) h2o_ot_precond_2.inp -16.06790080245652 OK ( 0.27 sec) h2o_ot_precond_3.inp -16.02559849773784 OK ( 0.34 sec) h2o_ot_precond_4.inp -15.85782186381701 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-ot-refine-3 (203 of 237) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/SE/regtest-3-1 (219 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.10 sec) driver.inp 0.1072347063760515E+03 OK ( 0.47 sec) driver-restart.inp 0.1076965059321589E+03 OK ( 0.92 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.38 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/optimize_input/regtest-1 (215 of 237) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-field (220 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-as h2o.inp -17.12434837099558 OK ( 3.04 sec) be.inp -14.49107600944466 OK ( 12.20 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-as (205 of 237) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/FE/regtest-3 (221 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153457 OK ( 1.31 sec) He_pao_initguess_exp.inp -2.888972913350902 OK ( 0.75 sec) He_pao_initguess_fock.inp -2.888972913350902 OK ( 0.77 sec) He_pao_initguess_rotinv.inp -2.888972913350902 OK ( 0.73 sec) He_pao_initguess_gth.inp -2.888972913350902 OK ( 0.72 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-pao-3 (214 of 237) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-optbas (222 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-field efield.inp - OK ( 0.22 sec) dfield.inp - OK ( 0.18 sec) efield_md.inp 0.374760458659E-02 OK ( 1.42 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-field (220 of 237) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-elpa (223 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775511 OK ( 1.48 sec) 2gly_CI-NEB.inp -0.18925537289845 OK ( 1.67 sec) 2gly_EB-NEB.inp 49.32408422891449 OK ( 1.53 sec) 2gly_IT-NEB.inp 0.38518828458659 OK ( 1.39 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/NEB/regtest-1 (212 of 237) done in 9.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564988 OK ( 3.00 sec) H2plus-rtp-1.inp -0.52809706564988 OK ( 1.26 sec) H2-rtp.inp -0.90223968349591 OK ( 1.96 sec) H2-emd.inp -0.902240019418E+00 OK ( 2.43 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 1.80 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 2.87 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-rtp-1 (206 of 237) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-linearscaling (224 of 237) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/SWARM/regtest-glbopt-1 (225 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555827 OK ( 0.40 sec) H-0.inp -0.319258384771667 OK ( 0.17 sec) H2-0.inp -0.993280881213762 OK ( 0.27 sec) H2.inp -0.037305167769230 OK ( 0.27 sec) H2O-MNDO.inp -12.913048351744969 OK ( 1.15 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/SE/regtest-3-1 (219 of 237) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/TAMC/regtest (226 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604437 OK ( 1.79 sec) 2gly_DIIS-NEB.inp -2.62726002520179 OK ( 1.43 sec) 2gly_DIIS-SD-NEB.inp -0.92697352460279 OK ( 1.07 sec) 2gly_DIIS-SD-2.inp -1.06490775790879 OK ( 1.39 sec) 2gly_DIIS-DNEB.inp -1.91989337360981 OK ( 1.47 sec) 2gly_DIIS-SM.inp 1.75820641299369 OK ( 1.54 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/NEB/regtest-2 (209 of 237) done in 12.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-elpa H2O-6.inp -17.14603641576939 OK ( 0.65 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-elpa (223 of 237) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS (227 of 237) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/NEB/regtest-3 (228 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 7.25 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 4.09 sec) no-gapw-nics.inp 0.165144E+05 OK ( 2.73 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-nmr-3 (208 of 237) done in 16.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.82 sec) CH3OH_periodic.inp 2.456029 OK ( 0.79 sec) graphite.inp -1.073313 OK ( 2.15 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.79 sec) graphite_REPEAT.inp 0.006058 OK ( 2.10 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-properties/resp (217 of 237) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-polar (229 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 2.89 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 1.93 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/FE/regtest-3 (221 of 237) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QMMM/QS/regtest-lrigpw (231 of 237) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-lsroks (230 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615058 OK ( 3.00 sec) HeH-cdft-state-1.inp 0.048406444539 OK ( 4.00 sec) HeH-cdft-state-2-reversed.inp -1.819391902441 OK ( 4.40 sec) HeH-mixed-cdft-reversed-1.inp 616.641603573147 OK ( 1.16 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-cdft-3-1 (210 of 237) done in 16.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524416964 OK ( 1.50 sec) h2o_pbe_mom_s1.inp -16.95846444424902 OK ( 1.40 sec) h2o_pbe_mom_s2.inp -16.85959056542187 OK ( 1.56 sec) h2o_pbe_mom_s3.inp -16.81975343064440 OK ( 1.38 sec) h2o_pbe_t1.inp -16.96729857609426 OK ( 1.82 sec) h2o_pbe_mom_t2.inp -16.87080862223540 OK ( 1.41 sec) h2o_pbe_mom_t3.inp -16.82720533369757 OK ( 1.46 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-mom-1 (211 of 237) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/FE/regtest-2 (232 of 237) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-fftw (233 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 1.17 sec) 2gly_IT-NEB-res.inp 0.38518828458658 OK ( 1.16 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/NEB/regtest-3 (228 of 237) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-quip (234 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 1.47 sec) ch4-gapw-issc-2.inp 0.1124131341939845E+01 OK ( 1.69 sec) no-gapw-issc-1.inp 0.2411285287547794E+03 OK ( 2.17 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 0.88 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 1.48 sec) he-polar-1.inp 0.136258E+02 OK ( 0.52 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-spin-spin-1 (216 of 237) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/ATOM/regtest-libxc (235 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 0.97 sec) w3-filter.inp -51.14051793380913 OK ( 1.85 sec) w3-filter-2.inp -78.30555080270770 OK ( 0.64 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-linearscaling (224 of 237) done in 6.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-quip Quip_Cu_LJ.inp 1232949.871903293998912 OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/Fist/regtest-quip (234 of 237) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-sto (236 of 237) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-ri-laplace-mp2-cubic (237 of 237) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 7.22 sec) he2_bug_disp.inp 0.144732E+03 OK ( 1.99 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-nmr-2 (218 of 237) done in 11.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/ATOM/regtest-libxc C_tpss_libxc.inp -37.642908568791 OK ( 0.42 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/ATOM/regtest-libxc (235 of 237) done in 1.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-kind ch2o_1.inp -22.56644338703022 OK ( 1.13 sec) ch2o_2.inp -22.56644338703022 OK ( 1.12 sec) ch2o_3.inp -59.93603129436766 OK ( 1.17 sec) ch2o_4.inp -59.93603129436766 OK ( 1.08 sec) ch2o_5.inp -22.56644338703022 OK ( 1.16 sec) ch2o_6.inp -59.93603129436766 OK ( 1.12 sec) ch2o_7.inp -22.56644338703022 OK ( 1.13 sec) ch2o_8.inp -22.56644338703022 OK ( 1.06 sec) ch2o_9.inp -22.56644338703022 OK ( 1.08 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-kind (213 of 237) done in 16.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026096190 OK ( 2.86 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QMMM/QS/regtest-lrigpw (231 of 237) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845323 OK ( 2.23 sec) opt-1.inp -.46916008E+03 OK ( 4.98 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-optbas (222 of 237) done in 9.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-fftw H2-big-1.inp -28.149134409271159 OK ( 2.26 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-fftw (233 of 237) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 2.73 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/FE/regtest-2 (232 of 237) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-lsroks O2.inp -31.43642997434281 OK ( 3.77 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-lsroks (230 of 237) done in 6.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS C.inp -5.33863059845551 OK ( 7.55 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS (227 of 237) done in 9.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.41 sec) LJ10_minhop_2.inp -0.28422123E-01 OK ( 0.31 sec) LJ10_mincrawl_1.inp -0.28421624E-01 OK ( 6.99 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/SWARM/regtest-glbopt-1 (225 of 237) done in 10.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/TAMC/regtest dimer.inp -31.336010796285720 OK ( 7.97 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/TAMC/regtest (226 of 237) done in 10.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846817 OK ( 3.29 sec) He2-cdft-diag-1.inp -4.526329437291809 OK ( 3.95 sec) He2-cdft-diag-2.inp -4.526329530761156 OK ( 3.84 sec) He2-mixed-cdft-diag-1.inp 444.493157682009 OK ( 2.32 sec) He2-mixed-cdft-diag-2.inp 0.120864933552 OK ( 2.14 sec) He2-mixed-cdft-diag-3.inp 444.493471275986 OK ( 2.22 sec) He2-mixed-cdft-diag-5.inp 444.493471275986 OK ( 2.22 sec) He2-mixed-cdft-diag-6.inp 34.273313989932 OK ( 2.26 sec) He2-mixed-cdft-diag-7.inp 535.869873289154 OK ( 2.25 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112787013 OK ( 3.55 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417937082 OK ( 3.62 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790072767 OK ( 2.45 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520259 OK ( 23.02 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492470 OK ( 20.45 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075421543 OK ( 27.84 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550178013 OK ( 25.25 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401464 OK ( 12.90 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-cdft-diag (149 of 237) done in 154.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-sto H2O_t1.inp -75.65968909944858 OK ( 5.92 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-sto (236 of 237) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.009948 OK ( 2.03 sec) H2O-VIB-MS-INT-2.inp 0.009948 OK ( 2.06 sec) vib-mixed.inp 2160.694012 OK ( 7.57 sec) dip-mixed.inp -17.248506334900593 OK ( 1.96 sec) vib-int-mixed.inp 2284.491113 OK ( 30.93 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-ot-1-vib (195 of 237) done in 48.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp -17.006591086720093 OK ( 9.46 sec) RI_laplace_cubic_MP2_CH3.inp -7.262098964944642 OK ( 11.32 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-ri-laplace-mp2-cubic (237 of 237) done in 23.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-polar h2o_LRraman.inp 0.00613 OK ( 0.89 sec) h2o_LRraman_noort.inp 0.02330 OK ( 4.17 sec) H2O_md_polar.inp 0.63555 OK ( 26.72 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/tests/QS/regtest-polar (229 of 237) done in 35.00 sec -------------------------------------------------------------------------- xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/xTB/regtest-4/h2o_vib.inp.out : VIB|Frequency : ref = 1467.812892 new = 1464.225856 relative error : 2.44978327e-03 > numerical tolerance = 1.0E-09 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-04-20_11-39-49 regtesting location last dir: /workspace/cp2k/regtesting/local/pdbg/LAST-local-pdbg --------------------------------- Timings -------------------------------- Plot: name="timings", title="Timing Distribution", ylabel="time [s]" PlotPoint: name="100th_percentile", plot="timings", label="100th %ile", y=115.13, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=46.0876, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=36.4336, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=23.427, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=13.754, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=6.978, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 1 Number of CORRECT tests 3186 Number of NEW tests 0 Total number of tests 3187 GREPME 0 1 3186 0 3187 X Summary: correct: 3186 / 3187; wrong: 1; 20min Status: FAILED -------------------------------------------------------------------------- Regtest took 1176.00 seconds. -------------------------------------------------------------------------- Sat Apr 20 11:59:24 UTC 2019 *************************** testing ended ******************************** EndDate: 2019-04-20 11:59:25+00:00