StartDate: 2019-10-17 11:02:15+00:00 CpuId: 32x Intel Core i7-5000 Extreme Edition (Haswell R2) / Xeon E5-x600 / Xeon E5-4800 / Xeon E5-8800 v3 (Haswell-EP), 22nm CommitSHA: cfb5777f8c4c1a47295f2578ce4a58ae23c634e6 CommitTime: 2019-10-16 23:27:17 +0200 CommitAuthor: rybkinjr CommitSubject: bug fix in RPA RSE Trying to pull image cp2k-toolchain-mpich... success :-) Trying to pull image cp2k-pdbg... success :-) #################### Running Image cp2k-pdbg #################### ========== Fetching Git Commit ========== CommitSHA: cfb5777f8c4c1a47295f2578ce4a58ae23c634e6 CommitTime: 2019-10-16 23:27:17 +0200 CommitAuthor: rybkinjr CommitSubject: bug fix in RPA RSE ========== 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 Thu Oct 17 11:03:51 UTC 2019 configuration: local-pdbg regtesting location summary file: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51 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 = 400 leakcheck = NO doretest = no nobuild = build quick = quick noreset = reset shard = 1 / 1 skiptest = noskiptest do_unit_test = yes farming = no maxbuildtasks = 32 --------------------------- GIT ------------------------------------------ CommitSHA: cfb5777f8c4c1a47295f2578ce4a58ae23c634e6 Commmit SHA of submodule in exts/dbcsr: 89b66a61f45d7dca69a248b05e58dcf5d580f3d7 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: 2019-10-16 23:27:17 +0200 CommitAuthor: rybkinjr CommitAuthorEmail: rybkinjr@gmail.com CommitSubject: bug fix in RPA RSE --------------------------- 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 115645 115645 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++ AR = ar -r FC = mpif90 LD = mpif90 # DFLAGS = -D__LIBXSMM -D__parallel -D__FFTW3 -D__LIBINT -D__LIBXC -D__HAS_smm_dnn -D__SCALAPACK -D__ELPA -D__LIBPEXSI -D__QUIP -D__SPGLIB -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-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.13/include' -I'/opt/cp2k-toolchain/install/elpa-2019.05.001/include/elpa-2019.05.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2019.05.001/include/elpa-2019.05.001/elpa' -I'/opt/cp2k-toolchain/install/scotch-6.0.0/include' -I'/opt/cp2k-toolchain/install/parmetis-4.0.3/include' -I'/opt/cp2k-toolchain/install/superlu_dist-5.1.2/include' -I'/opt/cp2k-toolchain/install/pexsi-0.10.2/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -I'/opt/cp2k-toolchain/install/gsl-2.5/include' -I/opt/cp2k-toolchain/install/spglib-1.12.2/include -I/opt/cp2k-toolchain/install/hdf5-1.10.4/include $(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-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.13/include' -I'/opt/cp2k-toolchain/install/elpa-2019.05.001/include/elpa-2019.05.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2019.05.001/include/elpa-2019.05.001/elpa' -I'/opt/cp2k-toolchain/install/scotch-6.0.0/include' -I'/opt/cp2k-toolchain/install/parmetis-4.0.3/include' -I'/opt/cp2k-toolchain/install/superlu_dist-5.1.2/include' -I'/opt/cp2k-toolchain/install/pexsi-0.10.2/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -I'/opt/cp2k-toolchain/install/gsl-2.5/include' -I/opt/cp2k-toolchain/install/spglib-1.12.2/include -I/opt/cp2k-toolchain/install/hdf5-1.10.4/include $(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-v2.6.0-cp2k-lmax-5/lib' -L'/opt/cp2k-toolchain/install/libxc-4.3.4/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxc-4.3.4/lib' -L'/opt/cp2k-toolchain/install/libsmm/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libsmm/lib' -L'/opt/cp2k-toolchain/install/libxsmm-1.13/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.13/lib' -L'/opt/cp2k-toolchain/install/scalapack-2.0.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/scalapack-2.0.2/lib' -L'/opt/cp2k-toolchain/install/elpa-2019.05.001/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/elpa-2019.05.001/lib' -L'/opt/cp2k-toolchain/install/scotch-6.0.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/scotch-6.0.0/lib' -L'/opt/cp2k-toolchain/install/parmetis-4.0.3/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/parmetis-4.0.3/lib' -L'/opt/cp2k-toolchain/install/superlu_dist-5.1.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/superlu_dist-5.1.2/lib' -L'/opt/cp2k-toolchain/install/pexsi-0.10.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/pexsi-0.10.2/lib' -L'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/lib' -L'/opt/cp2k-toolchain/install/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' LIBS = -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 -lint2 -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 2.7.15+ ----------------------- External Modules --------------------------------- DBCSR Version: 2.0.0-rc6 (2019-07-08) ---------------------------- 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-2019-10-17_11-03-51/make.out) make -j 32 ARCH=local VERSION=pdbg went fine (1 warnings) ------------------------ regtesting cp2k --------------------------------- ------------------------- dynamic libraries linked ----------------------- ldd /workspace/cp2k/regtesting/local/pdbg/../../..//exe/local/cp2k.pdbg : linux-vdso.so.1 (0x00007fffaff96000) liblsan.so.0 => /opt/cp2k-toolchain/install/gcc-8.3.0/lib64/liblsan.so.0 (0x00007f5f55410000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.12.2/lib/libsymspg.so.1 (0x00007f5f551c5000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007f5f54fc1000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007f5f54da2000) libmpi.so.12 => /opt/cp2k-toolchain/install/mpich-3.3/lib/libmpi.so.12 (0x00007f5f5484b000) libmpicxx.so.12 => /opt/cp2k-toolchain/install/mpich-3.3/lib/libmpicxx.so.12 (0x00007f5f54628000) libstdc++.so.6 => /opt/cp2k-toolchain/install/gcc-8.3.0/lib64/libstdc++.so.6 (0x00007f5f5429f000) libmpifort.so.12 => /opt/cp2k-toolchain/install/mpich-3.3/lib/libmpifort.so.12 (0x00007f5f54060000) libgfortran.so.5 => /opt/cp2k-toolchain/install/gcc-8.3.0/lib64/libgfortran.so.5 (0x00007f5f53bf1000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007f5f53853000) libgcc_s.so.1 => /opt/cp2k-toolchain/install/gcc-8.3.0/lib64/libgcc_s.so.1 (0x00007f5f5363b000) libquadmath.so.0 => /opt/cp2k-toolchain/install/gcc-8.3.0/lib64/libquadmath.so.0 (0x00007f5f533fb000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007f5f5300a000) /lib64/ld-linux-x86-64.so.2 (0x00007f5f562b7000) librt.so.1 => /lib/x86_64-linux-gnu/librt.so.1 (0x00007f5f52e02000) libz.so.1 => /lib/x86_64-linux-gnu/libz.so.1 (0x00007f5f52be5000) -------------------------------------------------------------------------- Copying tests into working directory ... Inside Docker, using normal copy ... done! CP2K supports: cp2kflags: libint fftw3 libxc pexsi elpa parallel mpi3 scalapack quip smm_dnn smm xsmm has_ieee_exceptions spglib check_diag Skipping SIRIUS/regtest-1 : missing required feature : sirius Skipping QS/regtest-rma : missing required feature : mpiranks==4 Skipping QS/regtest-rma-3D : missing required feature : mpiranks==8 Skipping TMC/regtest_ana_on_the_fly : missing required feature : mpiranks>2 Skipping Fist/regtest-plumed2 : missing required feature : plumed2 Starting unit test in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/test/UNIT/libcp2k_unittest (1 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-sos-mp2-lr (2 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-rpa-lr (3 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-mp2-lr (4 of 247) Missing file TEST_FILES_RESET in QS/regtest-xastdp ? Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-xastdp (5 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-negf (6 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-negf-fft (7 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/UNIT/libcp2k_unittest (1 of 247) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-ri-rpa-axk (8 of 247) Missing file TEST_FILES_RESET in QS/regtest-ri-rpa-rse ? Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-ri-rpa-rse (9 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-cdft-hirshfeld-2 (10 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-cdft-hirshfeld (11 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-embed (12 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-pod (13 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-debug (14 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-cdft-diag (15 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/xTB/regtest-1 (16 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/xTB/regtest-2 (17 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615057 OK ( 3.34 sec) He+-noconstraint.inp -2.05007934458371 OK ( 0.76 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.88 sec) HeH-cdft-1.inp 1.135281644087 OK ( 0.72 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.66 sec) HeH-cdft-3.inp 1.197176154084 OK ( 0.79 sec) HeH-cdft-4.inp 1.567706385954 OK ( 0.78 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-cdft-hirshfeld (11 of 247) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/xTB/regtest-3 (18 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-cdft-hirshfeld-2 HeH-noconstraint.inp -3.01067446615058 OK ( 3.43 sec) HeH-cdft-state-1.inp 0.161058337228 OK ( 1.90 sec) HeH-cdft-state-2.inp 1.849710969964 OK ( 3.77 sec) HeH-mixed-cdft-1.inp 204.357138289226 OK ( 1.37 sec) HeH-mixed-cdft-2.inp 154.149819064083 OK ( 1.22 sec) HeH-mixed-cdft-3.inp -2.80477609770105 OK ( 1.21 sec) HeH-mixed-cdft-8.inp 204.357138289226 OK ( 0.81 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-cdft-hirshfeld-2 (10 of 247) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/xTB/regtest-4 (19 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757775049 OK ( 16.87 sec) Cubic_RPA_RSE_H2.inp -1.174786326067126 OK ( 4.19 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-ri-rpa-rse (9 of 247) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/xTB/regtest-5 (20 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.857443585463727 OK ( 15.69 sec) H2O-sos-mp2-lr.inp -16.857441132448276 OK ( 12.12 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-sos-mp2-lr (2 of 247) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-almo-strong (21 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507411404943 OK ( 16.83 sec) RPA_AXK_H2O_svd.inp -17.230359328491552 OK ( 16.55 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-ri-rpa-axk (8 of 247) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-elpa-2 (22 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-elpa-2 H2O-elpa-redistribute.inp -16.973327967225579 OK ( 0.67 sec) H2O-elpa-redistribute-forced.inp -16.973327967225579 OK ( 0.62 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-elpa-2 (22 of 247) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-cdft-5 (23 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327563711 OK ( 2.72 sec) H2O-32-xtb-ls-2.inp -46.150675466684632 OK ( 0.81 sec) H2O-32-xtb-ls-3.inp -92.315985245115854 OK ( 1.04 sec) H2O-32-xtb-ls-4.inp -92.315984055511166 OK ( 1.25 sec) H2O-32-xtb-ls-5.inp -92.315984901303736 OK ( 1.12 sec) H2O-32-xtb-ls-6.inp -92.315984055511166 OK ( 1.12 sec) H2O-32-xtb-ls-7.inp -92.315984880743045 OK ( 1.16 sec) H2O-32-xtb-ls-8.inp -92.315984904028056 OK ( 1.14 sec) H2O-xtb-tc2-1.inp -92.315984177974642 OK ( 1.06 sec) H2O-xtb-tc2-2.inp -92.315984177974826 OK ( 1.25 sec) H2O-32-xtb-trs4.inp -46.150675498716289 OK ( 0.71 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498716289 OK ( 0.79 sec) h2o_vib.inp 1465.664690 OK ( 3.31 sec) tmol.inp -41.908538858132438 OK ( 1.24 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/xTB/regtest-4 (19 of 247) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Pimd/regtest-1 (24 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.841610556455642 OK ( 11.45 sec) H2O-ri-rpa-lr-mme.inp -16.851027583170140 OK ( 5.45 sec) H2O-rpa-axk-lr.inp -16.821962587941968 OK ( 12.03 sec) H2O-rpa-cubic-lr.inp -16.857667058995659 OK ( 12.92 sec) H2O-rpa-cubic-lr-mme.inp -16.857667482754312 OK ( 6.10 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-rpa-lr (3 of 247) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Pimd/regtest-2 (25 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-negf li_chain.inp - OK ( 57.08 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-negf (6 of 247) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-mp2-grad (26 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373265914 OK ( 10.98 sec) H2O-mp2-gpw-lr.inp -16.958144318765036 OK ( 6.34 sec) H2O-ri-mp2-lr.inp -16.856159463911268 OK ( 8.91 sec) H2O-ri-mp2-lr-mme.inp -16.856185385706141 OK ( 29.21 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-mp2-lr (4 of 247) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-kp-2 (27 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 70.20 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-negf-fft (7 of 247) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-pao-2 (28 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/xTB/regtest-3 NdF3.inp -16.30904020314352 OK ( 0.31 sec) h2o_rtp.inp -5.76549019125161 OK ( 10.33 sec) h2o_emd.inp -5.76683221361977 OK ( 5.97 sec) si8_wan.inp -14.36403406798004 OK ( 2.41 sec) si_kp.inp -14.75266668089125 OK ( 4.80 sec) tmol.inp -41.90853885813242 OK ( 1.24 sec) ch2o.inp -7.84456570305607 OK ( 0.42 sec) ch2o_print.inp -7.84456570305607 OK ( 0.57 sec) ch2o_cube.inp -7.84456570305608 OK ( 1.97 sec) ch2o_dens.inp -7.84456570305607 OK ( 2.31 sec) ch2o_loc.inp -13.55045387785777 OK ( 2.05 sec) ch2o_mos.inp -7.84456570305608 OK ( 1.15 sec) si_print.inp -14.75266668088226 OK ( 4.06 sec) si_band.inp -14.75266668088226 OK ( 3.54 sec) H2O-geo-pdos.inp -5.76984102059289 OK ( 0.48 sec) graphite-stm.inp -7.91352193418526 OK ( 6.95 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/xTB/regtest-3 (18 of 247) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-tddfpt-2 (29 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102481 OK ( 1.60 sec) He2H-cdft-state-1a.inp 1.594524947121 OK ( 3.10 sec) He2H-cdft-state-1b.inp 0.515235783268 OK ( 5.99 sec) He2H-cdft-state-2a.inp 1.994632273720 OK ( 5.48 sec) He2H-cdft-state-2b.inp 1.852668458851 OK ( 2.69 sec) He2H-mixed-cdft-1.inp -6.84813719579652 OK ( 2.33 sec) He2H-mixed-cdft-2.inp -7.90368523911382 OK ( 2.40 sec) He2H-mixed-cdft-3.inp -5.78009324694663 OK ( 1.79 sec) He2H-mixed-cdft-4.inp -6.73674733963214 OK ( 9.56 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-cdft-5 (23 of 247) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-p-efield (30 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010512329 OK ( 3.05 sec) H2O-field-gopt-lsd.inp -5.76960970105298 OK ( 5.54 sec) H2O-field.inp - OK ( 17.38 sec) H2O-field-lsd.inp -5.76948986139990 OK ( 1.21 sec) HF-field.inp -5.62817044142932 OK ( 2.55 sec) HF-field-gopt.inp -5.66007154692377 OK ( 1.57 sec) HF-field-debug.inp - OK ( 15.70 sec) HF-dfilter-debug.inp - OK ( 8.76 sec) HF-dfield-gopt.inp -5.66113975866983 OK ( 3.24 sec) HF-dfield.inp -5.66099020967573 OK ( 1.23 sec) HF-dfield-debug.inp - OK ( 8.40 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.26 sec) HF-loc-field-gopt.inp -5.66976248285077 OK ( 2.15 sec) HF-loc-field-debug.inp - OK ( 2.44 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/xTB/regtest-2 (17 of 247) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-mp2-stress (31 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-almo-strong atomic-water.inp -33.939454719891771 OK ( 19.55 sec) bn.inp -50.599959228858147 OK ( 21.60 sec) BNH2-sheet.inp -13.641848381243719 OK ( 17.83 sec) FH-chain.strong.inp -98.638850796080703 OK ( 4.47 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-almo-strong (21 of 247) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-ri-rpa (32 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 1.98 sec) ch2o_geo.inp -7.84652942485171 OK ( 0.61 sec) ch2o_lsd.inp -7.19650182424155 OK ( 3.39 sec) ch2o_smear.inp -7.19650182424154 OK ( 2.93 sec) tmol.inp -41.90853885813242 OK ( 1.08 sec) h2.inp -1.03458111733093 OK ( 0.61 sec) h2o-md.inp -185.14802701318169 OK ( 15.46 sec) h2o_str.inp -5.76547341028092 OK ( 6.56 sec) h2o-atprop.inp -185.16704903931216 OK ( 13.93 sec) h2o-atprop0.inp -187.45499307089014 OK ( 2.05 sec) si_geo.inp -14.55678348854956 OK ( 2.61 sec) si_kp.inp -14.75431646498811 OK ( 40.64 sec) h2o_dimer.inp -11.54506384130837 OK ( 2.10 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/xTB/regtest-1 (16 of 247) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-kg (33 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071194 OK ( 49.24 sec) ice.inp -46.31849039679943 OK ( 13.78 sec) ice2.inp -46.30633640977953 OK ( 31.61 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/xTB/regtest-5 (20 of 247) done in 98.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-gpw-4 (34 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-mp2-stress H2O_stress_an.inp -6.50929185E+00 OK ( 9.55 sec) H2O_stress_numdiag_mme.inp 7.69739707E-02 OK ( 10.52 sec) H2_stress_num.inp -3.92969741E+00 OK ( 13.20 sec) H2_stress_num_mme.inp -1.10026734E+00 OK ( 9.37 sec) CH3_stress_an.inp 1.66383004E+01 OK ( 13.49 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-mp2-stress (31 of 247) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-gpw-8 (35 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846815 OK ( 3.37 sec) He2-cdft-diag-1.inp -4.526329437291809 OK ( 3.98 sec) He2-cdft-diag-2.inp -4.526329530761161 OK ( 3.92 sec) He2-mixed-cdft-diag-1.inp 444.493157682003 OK ( 2.29 sec) He2-mixed-cdft-diag-2.inp 0.120864933552 OK ( 2.32 sec) He2-mixed-cdft-diag-3.inp 444.493471275982 OK ( 2.34 sec) He2-mixed-cdft-diag-5.inp 444.493471275982 OK ( 2.46 sec) He2-mixed-cdft-diag-6.inp 34.273313989933 OK ( 2.45 sec) He2-mixed-cdft-diag-7.inp 535.869873289149 OK ( 2.32 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112692159 OK ( 3.46 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417842332 OK ( 3.48 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790086845 OK ( 2.33 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520127 OK ( 22.93 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492503 OK ( 20.77 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075423970 OK ( 29.61 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550177280 OK ( 27.29 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401534 OK ( 14.43 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-cdft-diag (15 of 247) done in 163.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-gpw-2-3 (36 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766973106034531 OK ( 13.17 sec) H2O_grad_gpw.inp -16.990049509892899 OK ( 15.06 sec) H2_H2_no_freeHFX.inp -2.307711033963855 OK ( 7.83 sec) O2_dyn.inp -31.519145469519394 OK ( 8.70 sec) O2_dyn_mme.inp 0.50585916 OK ( 20.35 sec) CH_dyn_screen.inp -5.700371305153537 OK ( 10.74 sec) MOM_MP2_geoopt.inp -13.969020202697472 OK ( 13.32 sec) H2O_MD_mme.inp -17.056807611794611 OK ( 18.03 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-mp2-grad (26 of 247) done in 114.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-sccs-3 (37 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-xastdp Ne-HF-extRI_XAS.inp 890.898285 OK ( 20.27 sec) Ne-LDA-e_range.inp 829.640328 OK ( 2.79 sec) H2O-B3LYP-full.inp 519.570612 OK ( 15.23 sec) H2O-B3LYP-full-restart.inp - OK ( 1.49 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 22.48 sec) Ne-pbc-shortrange.inp 890.347478 OK ( 4.86 sec) Ne-pbc-truncated.inp 890.773794 OK ( 6.13 sec) SiH4-PBE0-admm-pseudo.inp 146.188189 OK ( 37.78 sec) CH3-PBE-uks.inp 265.243216 OK ( 42.16 sec) Ar-HF-2p-SOC-rcs.inp 261.348884 OK ( 4.81 sec) Ar-HF-2p-SOC-os.inp 261.347343 OK ( 5.74 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-xastdp (5 of 247) done in 173.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-gpw-5 (38 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596212970 OK ( 22.08 sec) hellium-pbe-4A.inp -4.96152027219956 OK ( 39.30 sec) hellium-pbe-5A.inp -4.96149931115115 OK ( 33.02 sec) ethylene-pbe-4A.inp -26.56120428551344 OK ( 26.11 sec) furane-pbe-4A.inp -80.83277822270711 OK ( 68.69 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-pod (13 of 247) done in 194.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-hfx (39 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665379895256 OK ( 19.89 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667238890011 OK ( 25.14 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-sccs-3 (37 of 247) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-hfx-2 (40 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221376161 OK ( 11.61 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849244332 OK ( 10.42 sec) RI_RPA_CH3.inp -7.415612316023352 OK ( 14.75 sec) RI_RPA_H2O_SYRK.inp -17.145691221376161 OK ( 12.00 sec) RI_RPA_minimax_H_atom.inp -0.510122901484683 OK ( 5.79 sec) RI_RPA_H2O_minimax.inp -17.145691263471363 OK ( 11.71 sec) RI_RPA_H2O_PBE0.inp -17.122863632433710 OK ( 12.37 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055717 OK ( 16.12 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463745394 OK ( 6.13 sec) RI_RPA_H2O_svd.inp -17.145632690184975 OK ( 11.75 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315844378 OK ( 9.78 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-ri-rpa (32 of 247) done in 131.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-7-1 (41 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759380189 OK ( 1.47 sec) H2O-sl.inp -16.68704759380183 OK ( 2.09 sec) H2O-lsd-c.inp -16.68704759380189 OK ( 1.66 sec) H2O-lsd-sl.inp -16.68704759380183 OK ( 2.25 sec) H2O-lsd-c_ic.inp -16.68704759380189 OK ( 1.58 sec) H2O-lsd-sl_ic.inp -16.68704759380183 OK ( 2.29 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-hfx-2 (40 of 247) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-mom-2 (42 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-debug h2o_dipole.inp 0.908927636669E+00 OK ( 18.82 sec) h2o_polar.inp 0.164538039001E+02 OK ( 23.35 sec) h2o_pdip.inp 0.961018561809E+00 OK ( 12.05 sec) h2o_periodic.inp 0.139741440657E+02 OK ( 15.21 sec) h2o_gga.inp 0.163373158129E+02 OK ( 52.24 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 63.97 sec) h2o_lri.inp 0.216331286765E+02 OK ( 55.12 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-debug (14 of 247) done in 248.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-gw (43 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420860559 OK ( 4.11 sec) H2O-field-gopt-lsd.inp -16.84348812830036 OK ( 7.25 sec) H2O-field.inp -15.90320150373300 OK ( 1.19 sec) H2O-field-lsd.inp -15.92914916395193 OK ( 2.01 sec) HF-field.inp -24.70767796237120 OK ( 9.45 sec) HF-field-gopt.inp -24.70292863028883 OK ( 28.54 sec) HF-field-debug.inp - OK ( 47.68 sec) HF-dfilter-debug.inp - OK ( 25.95 sec) HF-dfield-gopt.inp -24.70417205608730 OK ( 19.68 sec) HF-dfield.inp -24.70404339826420 OK ( 10.00 sec) HF-dfield-debug.inp - OK ( 42.43 sec) HF-loc-field.inp -24.70412191165751 OK ( 10.67 sec) HF-loc-field-gopt.inp -24.72100063320895 OK ( 30.88 sec) HF-loc-field-debug.inp - OK ( 23.24 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-p-efield (30 of 247) done in 274.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-rel (44 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092142638413126 OK ( 12.92 sec) G0W0_H2O_PBE_ev_sc.inp -17.052375554367451 OK ( 13.30 sec) G0W0_OH_PBE_ev_sc.inp -16.414924714740582 OK ( 14.46 sec) G0W0_H2O_PBE_ev_sc_RI_HFX.inp -13.112415607659413 OK ( 12.69 sec) G0W0_H2O_PBE_periodic.inp -17.143194694033383 OK ( 17.71 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 11.88 sec) G0W0_OH_PBE_ev_sc_svd.inp -16.414906390671309 OK ( 14.39 sec) G0W0_H2O_PBE_ev_sc_RI_HFX_svd.inp -13.112371113793905 OK ( 12.47 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-gw (43 of 247) done in 116.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-admm-qps (45 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300646942 OK ( 6.80 sec) si8_kerker.inp -31.15224294850914 OK ( 6.63 sec) si8_pulay.inp -31.16058546016055 OK ( 6.60 sec) si8_broy.inp -31.14863007616833 OK ( 6.65 sec) si8_pulay_md.inp -31.16148751725105 OK ( 24.00 sec) si8_pulay_skip.inp -31.16145405088850 OK ( 12.05 sec) si8_pulay_reduce.inp -31.16058546016047 OK ( 6.67 sec) si8_pulay_restore.inp -31.16058546016055 OK ( 6.56 sec) si8_pulay_inverse.inp -31.16058546016062 OK ( 6.46 sec) si8_pulay_inv_dbcsr.inp -31.16058546015527 OK ( 6.62 sec) si8_pulay_off.inp -33.01431207828868 OK ( 6.75 sec) si8_pmix_nosmear_mocubes.inp -31.18760296982239 OK ( 6.64 sec) si8_pulay_mocubes.inp -31.16058546016055 OK ( 6.74 sec) si7c_kerker_test4.inp -32.89092890918082 OK ( 7.90 sec) si7c_kerker_test4_nopmix.inp -32.96309487108205 OK ( 8.14 sec) si7c_pulay_gapw.inp -32.83710556023750 OK ( 10.77 sec) si7c_broy_gapw.inp -32.76991775855267 OK ( 11.77 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474205770 OK ( 14.66 sec) si7c_broy_gapw_a04_restart.inp -32.70494373736451 OK ( 2.80 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168871442 OK ( 14.57 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-gpw-5 (38 of 247) done in 195.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-sccs-1 (46 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.85331 OK ( 42.09 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21231 OK ( 49.26 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.90427 OK ( 51.91 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.18879 OK ( 47.85 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87158 OK ( 42.11 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.87076 OK ( 30.88 sec) no_pbe_uks_d_tddfpt.inp 0.27364 OK ( 28.39 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-tddfpt-2 (29 of 247) done in 298.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-kp-1 (47 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089238 OK ( 2.55 sec) H2O-hfx-2.inp -75.88215405089234 OK ( 2.74 sec) H2O-hfx-3.inp -75.90339016479538 OK ( 2.64 sec) CH-hfx-md.inp -0.382647034596E+02 OK ( 7.75 sec) CH-hfx-md-2.inp -0.382647034599E+02 OK ( 7.74 sec) H2O_pw.inp -3.7204188635 OK ( 5.63 sec) 4H2O-disk.inp -301.75610704462861 OK ( 9.55 sec) 4H2O-mix-disk-ram.inp -301.75610704462861 OK ( 9.48 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704462861 OK ( 19.44 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 22.10 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 13.24 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 13.45 sec) H2O-hfx-atprop.inp -16.95511512921174 OK ( 2.91 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 12.13 sec) H2O-hfx-ls-rtp.inp -16.83980778496522 OK ( 6.33 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496523 OK ( 6.47 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 10.10 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 12.76 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-hfx (39 of 247) done in 182.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-kp-3 (48 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764182 OK ( 7.41 sec) hcn_ts_r.inp 0.0841824079 OK ( 7.54 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 6.52 sec) hcn_ts_fix_e.inp -0.0641024798 OK ( 15.31 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 15.08 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 15.32 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 15.79 sec) hcn_md.inp -16.50121471893113 OK ( 9.37 sec) hcn_meta_coord.inp -16.65113632018283 OK ( 10.73 sec) hcn_meta_chaincoord.inp -16.64019903523815 OK ( 11.11 sec) hcn_meta_chaincoord_kind.inp -16.64019903523815 OK ( 10.61 sec) H2O_meta_pop.inp -17.15519744641615 OK ( 10.76 sec) H2O_meta_langevin.inp -17.16840572739044 OK ( 13.06 sec) Au13ico_mtd.inp -433.32355790138860 OK ( 19.67 sec) Au12_rmsd_AB_mtd.inp -397.79481882167511 OK ( 14.44 sec) Au12_rmsd_A_mtd.inp -397.77606915974673 OK ( 14.31 sec) H2O-tpss_lsd.inp -34.34058398102034 OK ( 9.80 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-gpw-2-3 (36 of 247) done in 222.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-slab (49 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190562E-003 OK ( 52.26 sec) water-micro-helium-therminit.inp 1.0713749938279218E-003 OK ( 53.39 sec) w512_pint_nose.inp 9.5780711530210212 OK ( 3.10 sec) w512_pint_gle.inp -3.5646497002020916 OK ( 4.23 sec) w512_pint_pile.inp 3.1079980573539610 OK ( 4.87 sec) w512_pint_piglet.inp 218.99114652708755 OK ( 37.09 sec) w512_pint_qtb_fp0.inp 3.1097152626523572 OK ( 5.92 sec) w512_pint_qtb_fp1.inp 3.1102704018032394 OK ( 6.81 sec) w512_pint_qtb_fp1-1.restart 8.5170440538048204 OK ( 7.68 sec) centroid_velocity_init.inp 0.32999751991202325 OK ( 0.67 sec) he32_density.inp -6.8432379611996051E-005 OK ( 7.79 sec) he32_only_worm.inp -7.1964673900364268E-005 OK ( 33.18 sec) he32_only_worm_restart.inp -7.0863224005139364E-005 OK ( 12.60 sec) water-in-helium-worm.inp -4.2435303435780906E-004 OK ( 36.77 sec) water-in-helium-striding.inp 9.2149634888322798E-002 OK ( 36.06 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Pimd/regtest-2 (25 of 247) done in 336.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/ATOM/regtest-pseudo (50 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28412117 OK ( 0.89 sec) si8_broy_stm.inp -30.92831595105477 OK ( 6.40 sec) si8_broy_wc.inp 1902.3469297773 OK ( 4.60 sec) si8_broy_wc_crazy.inp 149.4749285604 OK ( 5.74 sec) si8_broy_wc_crazy_ene.inp 154.1072048901 OK ( 5.60 sec) si8_broy_dav_t300.inp -30.97124289404375 OK ( 6.86 sec) si8_broy_dav_t300_r.inp -31.06536104799935 OK ( 10.24 sec) si8_broy_dav_t5000_r.inp -31.15851464156906 OK ( 6.78 sec) si8_broy_dav_t300_lsd.inp -30.97300207092857 OK ( 12.73 sec) si8_broy_std_md.inp -31.06548770704122 OK ( 16.37 sec) si8_broy_dav_md.inp -31.07283550679290 OK ( 16.85 sec) si8_broy_davsparse_md.inp -31.06607603272795 OK ( 15.36 sec) si8_broy_ch.inp -30.95911274380944 OK ( 13.13 sec) mao_1.inp -34.30168601782038 OK ( 17.84 sec) mao_2.inp -34.30168601782038 OK ( 17.62 sec) mao_3.inp -34.30168601782038 OK ( 17.97 sec) mao_4.inp -16.76483187199734 OK ( 19.09 sec) mao_5.inp -17.15424637319673 OK ( 5.29 sec) local_energy.inp -34.30165995964945 OK ( 6.54 sec) local_stress.inp -31.06560242710597 OK ( 21.75 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-gpw-8 (35 of 247) done in 243.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/DFTB/regtest-scc (51 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812326306 OK ( 2.20 sec) H2O_pao_exp.inp -17.202700832965462 OK ( 14.45 sec) H2O_pao_fock.inp -17.202700809205865 OK ( 37.12 sec) H2O_pao_rotinv.inp -17.202692125251573 OK ( 82.94 sec) H2O_pao_eq_prim.inp -17.202700829851949 OK ( 1.15 sec) H2O_pao_gth.inp -17.202684748185497 OK ( 36.27 sec) H2O_pao_exp_cluster.inp -17.202700830164325 OK ( 1.50 sec) H2O_pao_exp_cluster_sp.inp -17.202701042323142 OK ( 1.20 sec) H2O_pao_exp_sp.inp -17.202700940938112 OK ( 1.18 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 33.57 sec) H2O_pao_exp_hybrid.inp -17.202700830084272 OK ( 6.46 sec) H2O_pao_fock_hybrid.inp -17.202700806798756 OK ( 10.96 sec) H2O_pao_rotinv_hybrid.inp -17.202694073957417 OK ( 29.29 sec) H2O_pao_gth_hybrid.inp -17.202681595944735 OK ( 4.03 sec) H2O_ref2.inp -17.202822380853707 OK ( 2.32 sec) H2O_pao_rotinv_restart.inp -17.202811345536198 OK ( 2.37 sec) H2O_pao_check_grad.inp - OK ( 17.78 sec) H2O_pao_mixing.inp -17.204697953022407 OK ( 22.80 sec) H2O_pao_minimal.inp -17.140031230468164 OK ( 2.95 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-pao-2 (28 of 247) done in 325.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/DFTB/regtest-scc-2 (52 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535885577 OK ( 1.73 sec) H2O-6.inp -17.14603641576939 OK ( 0.74 sec) H2-geo-1.inp -0.58531808517369 OK ( 1.36 sec) H2-geo-2.inp -1.12365243716354 OK ( 4.27 sec) H2-geo-3.inp -1.12364549811055 OK ( 3.96 sec) H2-geo-4.inp -1.09108573590437 OK ( 10.92 sec) H2-geo-5.inp -1.15154865141618 OK ( 24.16 sec) Cu.inp -64.51883502592329 OK ( 1.63 sec) H2O-debug-1.inp -8.12084591824419 OK ( 4.76 sec) H2O-debug-2.inp -16.00183627256370 OK ( 2.14 sec) H2O-debug-3.inp -15.74262975087415 OK ( 1.47 sec) H2O-debug-4.inp -15.74262975087415 OK ( 1.65 sec) H2O-debug-5.inp -0.535129866059E+00 OK ( 9.33 sec) H2O-debug-6.inp -0.535125994114E+00 OK ( 18.95 sec) H2O-debug-7.inp -34.01122049553668 OK ( 16.33 sec) C2H4-meta.inp -14.34735860769278 OK ( 1.82 sec) test-pdb.inp -115.77996962493069 OK ( 4.97 sec) H2O+SC.inp - OK ( 3.20 sec) spin_restraint.inp -4.63868802467547 OK ( 4.61 sec) H2O-meta_g.inp -17.16168353864566 OK ( 7.63 sec) H2O-meta_hydro.inp -77.65379785725658 OK ( 6.99 sec) H2O-7.inp -17.14737299477587 OK ( 2.77 sec) H2O_wavelet_free.inp -16.59417144697735 OK ( 2.20 sec) H2O_wavelet_free2.inp -16.58217277102578 OK ( 2.17 sec) H2O_wavelet_XZ.inp -16.58705134777259 OK ( 1.65 sec) NO2-EFG-1.inp 0.2895206349772739E+00 OK ( 1.53 sec) H2O-8.inp -16.99998002341023 OK ( 1.60 sec) H2O-9.inp -17.16151288983609 OK ( 11.03 sec) H.inp -0.40345508311902 OK ( 1.67 sec) basis_none_1.inp -17.10569678703774 OK ( 19.99 sec) basis_none_2.inp -17.11076726662870 OK ( 16.00 sec) cell-1.inp -21.0495583581 OK ( 1.53 sec) cell-2.inp -21.0496558677 OK ( 1.39 sec) He3_multi_ddapc.inp -7.33496694556281 OK ( 2.63 sec) N.inp -9.66927782045851 OK ( 1.03 sec) N_notfixedMM.inp -9.66080047890003 OK ( 1.01 sec) h2o-otdiag.inp -17.09951347001572 OK ( 4.48 sec) h2o-diag.inp -16.10105776220371 OK ( 0.68 sec) h2o-diag-sub.inp -17.10796281400149 OK ( 1.55 sec) h2o-otdiag-lsd.inp -12.43939517292105 OK ( 5.11 sec) H2O-extpot.inp -17.140002715561554 OK ( 6.13 sec) H-extpot.inp 0.367583149161544 OK ( 2.27 sec) H2O-analytic_vee.inp -17.165089831978857 OK ( 8.61 sec) H2O-read_cube.inp -17.165069594465507 OK ( 4.82 sec) 2H2O_meta_welltemp.inp -34.16302155141454 OK ( 4.88 sec) ND3_meta_welltemp.inp -11.80921591725915 OK ( 2.75 sec) H2O-gapw.inp -17.13880431623740 OK ( 3.60 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-gpw-4 (34 of 247) done in 281.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-kg H2_MD.inp -3.154884777254836 OK ( 24.18 sec) H2_MD-2.inp -3.154887170486454 OK ( 18.84 sec) H2_MD-3.inp -2.128219667685898 OK ( 12.34 sec) H2-libxc.inp -3.045352311648390 OK ( 1.12 sec) H2-libxc-ot.inp -3.045352311439546 OK ( 4.02 sec) H2-libxc-diag.inp -3.045352311652289 OK ( 2.26 sec) geo-phase-1.inp -2.229629926991726 OK ( 28.55 sec) geo-phase-2.inp - OK ( 0.24 sec) H2_KG-1.inp -3.085715086489010 OK ( 1.42 sec) H2_KG-2.inp -3.226998423854687 OK ( 5.59 sec) H2_H2O-xcLC.inp -18.143825547885850 OK ( 2.16 sec) H2_H2O-xcLLP.inp -18.143534964747051 OK ( 2.11 sec) H2_H2O-xcPW86.inp -18.143043340247040 OK ( 2.13 sec) H2_H2O-xcPW91.inp -18.142668216945410 OK ( 2.12 sec) H2_H2O-xcT92.inp -18.143724634599984 OK ( 2.06 sec) H2_H2O-xcLLP_ec.inp -18.1323810074 OK ( 2.35 sec) H2_H2O_ks.inp -18.130229622911155 OK ( 4.20 sec) H2_H2O_lsks.inp -18.130225854904943 OK ( 3.54 sec) H2_H2O_ec.inp -18.4641086282 OK ( 5.70 sec) H2_H2O_ecprim.inp -18.4071025433 OK ( 4.30 sec) 2H2O_ecmao.inp -34.0838901711 OK ( 16.95 sec) 2H2O_ecmao2.inp -34.5024586833 OK ( 115.15 sec) H2-none.inp -3.359679563626015 OK ( 3.38 sec) H2_H2O-vdW.inp -18.149003390914359 OK ( 2.30 sec) H2_H2O-lri.inp 0.00011458 OK ( 9.59 sec) H2_H2O-kglri.inp -18.315742963889345 OK ( 9.89 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-kg (33 of 247) done in 306.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-gpw-3 (53 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913258754 OK ( 20.02 sec) H2O_sccs_td_cd5_fg.inp -17.23638536454363 OK ( 24.86 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-sccs-1 (46 of 247) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-ot (54 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-gpw-1 (55 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 2.77 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 2.78 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 2.89 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 4.26 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 4.19 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 3.00 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 3.04 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 3.04 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.23 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.45 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.47 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 1.35 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.34 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 1.39 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 1.34 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 1.39 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 2.86 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 3.01 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 3.26 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 3.04 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 3.14 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 3.26 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 4.72 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 3.01 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 2.94 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 2.96 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 2.97 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 2.77 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 2.94 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 3.21 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 3.18 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 3.16 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 3.16 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 3.13 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 3.18 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 6.51 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 6.65 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 7.22 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 7.28 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 5.22 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 12.25 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 4.78 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 4.95 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 2.02 sec) UO2-4x4x4-core-shell-debug.inp 0.0000024837 OK ( 2.04 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 2.07 sec) UO2-4x4x4-autofit.inp -948.240950199940926 OK ( 2.05 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.33 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.55 sec) UO2-2x2x2-coord-0.inp -77.461096471996356 OK ( 0.28 sec) UO2-2x2x2-coord-1.inp -77.461096471996356 OK ( 0.29 sec) UO2-2x2x2-coord-2.inp -77.461096471996385 OK ( 0.28 sec) UO2-2x2x2-coord-3.inp -77.461096471996242 OK ( 0.36 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482422874 OK ( 0.32 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-7-1 (41 of 247) done in 196.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-ps-implicit-2-1 (56 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-kp-3 cc1.inp -45.38964266770496 OK ( 47.37 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-kp-3 (48 of 247) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-rtp-3 (57 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 80.74 sec) Ar_2.inp -1055.79170847234809 OK ( 7.33 sec) Ar_3.inp -1055.30526447110992 OK ( 6.99 sec) Al_1_4.inp -8.27931596226289 OK ( 37.22 sec) H_sym.inp - OK ( 2.66 sec) cc1.inp -45.64761389790366 OK ( 39.20 sec) cc2.inp -46.03625569798415 OK ( 41.93 sec) C_bs.inp -11.26359819449279 OK ( 4.18 sec) C_band1.inp -45.08915810859657 OK ( 15.62 sec) C_band2.inp -45.08915810859657 OK ( 14.88 sec) C_band3.inp -45.08903830930059 OK ( 21.69 sec) ccn1.inp 12.8455 OK ( 14.30 sec) ccn2.inp 12.8456 OK ( 18.60 sec) ccn3.inp 3.7586 OK ( 7.41 sec) ccn4.inp 3.7586 OK ( 9.73 sec) cc2_lri.inp -55.63725192679450 OK ( 34.28 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-kp-2 (27 of 247) done in 370.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-dft-vdw-corr-3 (58 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24953726498480 OK ( 28.50 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94460291504248 OK ( 29.47 sec) h2o_pbe0_admm-none_mom_s2.inp -16.85700206144973 OK ( 38.16 sec) h2o_pbe0_admm-none_t1.inp -16.95601021348503 OK ( 49.16 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87732775152198 OK ( 47.63 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-mom-2 (42 of 247) done in 197.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-opt (59 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718063E-002 OK ( 0.23 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629521E-002 OK ( 0.34 sec) h2o_pint_qs_nve.inp -17.137404051108657 OK ( 12.00 sec) h2o_pint_qs_nose.inp -17.129537082523928 OK ( 11.71 sec) h2o_pint_qs_nose_restart.inp -17.129536881299597 OK ( 12.55 sec) h2o_pint_exact_harm.inp 2.8542777100474888E-003 OK ( 0.23 sec) h2o_pint_rpmd.inp 1.1503487725277883E-002 OK ( 0.23 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.27 sec) h2o_pint_constraints_exact.inp 2.8127812079331727E-003 OK ( 0.26 sec) he32_only.inp -6.8432379611996051E-005 OK ( 62.70 sec) he32_only_restart.inp -6.9355037438371308E-005 OK ( 58.47 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 59.16 sec) water-in-helium-restart.inp 1.0716120146125484E-003 OK ( 57.97 sec) water-in-helium-lastforce.inp 1.0708166830830854E-003 OK ( 57.28 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Pimd/regtest-1 (24 of 247) done in 385.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-hfx-block (60 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636360941863 OK ( 47.75 sec) H2O_H2_pbe_mp2.inp -18.317851232517150 OK ( 45.34 sec) H2O_H2_pbe_rpa_restart.inp -18.361086664747265 OK ( 11.27 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805909318 OK ( 77.72 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711926 OK ( 13.39 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558191 OK ( 12.97 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244876 OK ( 24.93 sec) H2O_H2_pbe_grid.inp -18.324624974105490 OK ( 41.95 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387298 OK ( 11.06 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378216 OK ( 10.62 sec) H_H_given_embed.inp -0.490806789474798 OK ( 3.05 sec) H2O_H2_pbe_baerends_uks.inp -18.324676017164311 OK ( 85.06 sec) H2O_H2_pbe_FAB.inp -18.382658542703954 OK ( 65.31 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-embed (12 of 247) done in 462.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-ls-rtp (61 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083291513 OK ( 12.73 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083157077 OK ( 36.03 sec) H2O-ADMMP-OPTX.inp -16.85527517093383 OK ( 3.91 sec) H2O-ADMMS.inp -16.85334183947314 OK ( 5.68 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905327 OK ( 38.59 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257248 OK ( 49.93 sec) O2-triplett-ADMMS.inp -31.21968910704393 OK ( 10.64 sec) H2O-ADMMS-OPTX.inp -16.85655784132830 OK ( 5.12 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-admm-qps (45 of 247) done in 169.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QMMM/SE/regtest-force-mixing (62 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-kp-1 c_1.inp -45.10384660417800 OK ( 13.97 sec) c_2.inp -45.68042106170799 OK ( 25.81 sec) c_3.inp -45.66762356228014 OK ( 16.75 sec) c_4.inp -45.66762356228014 OK ( 16.75 sec) c_5.inp -46.02680478900361 OK ( 9.39 sec) c_6.inp -45.65758013574603 OK ( 9.42 sec) c_gapw.inp -302.06260708401385 OK ( 23.85 sec) c_gapwxc.inp -45.66746891705009 OK ( 19.73 sec) cn_1.inp -49.27303752714812 OK ( 23.70 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-kp-1 (47 of 247) done in 167.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-xc (63 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543696 OK ( 0.72 sec) geo_opt_cg_2pnt.inp -35.282422123859682 OK ( 0.71 sec) geo_opt_cg_fit.inp -35.282422125840142 OK ( 1.49 sec) geo_opt_cg_gold.inp -35.282422125930708 OK ( 1.39 sec) geo_opt_lbfgs.inp -35.282422125160878 OK ( 0.44 sec) cell_opt_direct_bfgs.inp -35.644084205321604 OK ( 1.22 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340704 OK ( 1.50 sec) cell_opt_direct_cg_gold.inp -35.644084195146640 OK ( 3.92 sec) cell_opt_direct_lbfgs.inp -35.644084204254483 OK ( 0.73 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653543 OK ( 4.00 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084151345773 OK ( 2.29 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203937716 OK ( 5.47 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084203717632 OK ( 4.27 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084203654643 OK ( 1.76 sec) cs_geo_opt_bfgs.inp -34.165775691654943 OK ( 0.97 sec) cs_geo_opt_cg_2pnt.inp -34.165775860241929 OK ( 0.80 sec) cs_geo_opt_cg_fit.inp -34.165775838192239 OK ( 2.05 sec) cs_geo_opt_cg_gold.inp -34.165775835825720 OK ( 1.88 sec) cs_geo_opt_lbfgs.inp -34.165775670048284 OK ( 0.36 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233498 OK ( 1.40 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049034 OK ( 1.11 sec) cs_cell_opt_direct_cg_gold.inp -34.187395868578747 OK ( 3.35 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212142 OK ( 0.59 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767869 OK ( 2.66 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395836786678 OK ( 1.39 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859430424 OK ( 2.66 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395845080722 OK ( 1.79 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395786326405 OK ( 1.40 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266753 OK ( 0.82 sec) cell_sym_cubic.inp -129.122479135135876 OK ( 2.92 sec) cell_sym_hexagonal.inp -129.052065320816524 OK ( 3.49 sec) cell_sym_monoclinic.inp -129.286370323030326 OK ( 3.38 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702923540 OK ( 3.02 sec) cell_sym_none.inp -129.286370332914828 OK ( 3.15 sec) cell_sym_orthorhombic.inp -129.286369453590851 OK ( 2.97 sec) cell_sym_rhombohedral.inp -129.034371050829350 OK ( 2.47 sec) cell_sym_tetragonal_ab.inp -129.236924324824713 OK ( 2.72 sec) cell_sym_tetragonal_ac.inp -129.221950279007785 OK ( 2.67 sec) cell_sym_tetragonal_bc.inp -129.123186086817924 OK ( 2.54 sec) cell_sym_tetragonal.inp -129.236924324824713 OK ( 2.73 sec) cell_sym_triclinic.inp -129.286370332914828 OK ( 3.18 sec) cell_opt_constraint_none.inp -1210.562919201307068 OK ( 2.31 sec) cell_opt_constraint_xy.inp -1210.460826328303938 OK ( 2.83 sec) cell_opt_constraint_z.inp -1210.524637046745738 OK ( 2.12 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-opt (59 of 247) done in 126.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-hfx-wfn-fitting (64 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.03330689863476 OK ( 8.51 sec) argon06.inp -85.19494678034604 OK ( 4.45 sec) argon07.inp -85.02985035983625 OK ( 10.93 sec) argon08.inp -85.02799062154808 OK ( 11.14 sec) argon09.inp -85.03363749232179 OK ( 6.04 sec) argon10.inp -85.03362446785526 OK ( 6.21 sec) argon11.inp -84.67837136853494 OK ( 12.08 sec) argon12.inp -84.67843111943691 OK ( 15.02 sec) argon13.inp -84.82011187239179 OK ( 7.72 sec) argon14.inp -84.69943317947254 OK ( 4.20 sec) argon-beef.inp -42.46387625350552 OK ( 16.75 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.65 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 3.08 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 10.27 sec) dftd3bj_t4.inp -84.2983390350 OK ( 6.46 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-dft-vdw-corr-3 (58 of 247) done in 135.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74956799 OK ( 34.92 sec) hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 35.82 sec) hbn3_1h2o_dipcor_ff.inp 13.98723226 OK ( 35.64 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.32531993 OK ( 35.89 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 30.72 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-slab (49 of 247) done in 178.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-libxc (66 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105673133 OK ( 53.61 sec) H2plus2_implicit_md.inp -0.480570779543834 OK ( 38.65 sec) Hplus_dbl_cstr_md.inp -0.240556884150053 OK ( 22.01 sec) H2O_dbl_cstr_otcg.inp -17.21985837788912 OK ( 24.49 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-ps-implicit-2-1 (56 of 247) done in 142.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-ps-implicit-2-2 (67 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104414310 OK ( 20.63 sec) H2-block-02.inp -5.92585104414309 OK ( 20.33 sec) H2-block-03.inp -5.92585104414309 OK ( 20.73 sec) H2-block-04.inp -5.92585104414310 OK ( 19.98 sec) H2-block-05.inp -6.05772455347395 OK ( 4.67 sec) H2-block-06.inp -5.79943194406133 OK ( 38.98 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-hfx-block (60 of 247) done in 131.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-tddfpt (65 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QMMM/QS/regtest-1 (68 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732554 OK ( 0.53 sec) ch2o-2.inp -5.75087368892706 OK ( 0.24 sec) ch2o-3.inp -5.75463060809440 OK ( 0.74 sec) H+.inp 0.23499952945092 OK ( 1.05 sec) ch2o-4.inp -5.75087369849485 OK ( 0.68 sec) ch2o-5.inp -5.75463063389094 OK ( 2.31 sec) ch2o.inp -5.75087391751537 OK ( 0.19 sec) ch2o-r.inp -5.75087391754637 OK ( 0.17 sec) ch2o-p.inp -5.75087391754637 OK ( 0.27 sec) co.inp -5.04980895105760 OK ( 0.19 sec) h2o-1.inp -130.55701160134805 OK ( 3.24 sec) h2o-2.inp -130.54671457542995 OK ( 2.52 sec) h2o-3.inp -130.53135445145836 OK ( 2.90 sec) h2o-4.inp -130.55701202522701 OK ( 3.13 sec) h2o.inp -130.41378131485655 OK ( 1.28 sec) h2o_hb_corr.inp -12.22019537999129 OK ( 3.17 sec) ch2o-ot1.inp -5.75817760657269 OK ( 0.41 sec) ch2o-ot2.inp -5.60300975790435 OK ( 0.34 sec) ch2o-ot3.inp -5.74238713882779 OK ( 0.43 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.41 sec) ch2o-ot6.inp -5.72519022607778 OK ( 0.32 sec) h2o-5.inp -130.55701160134805 OK ( 3.90 sec) test-lsd.inp -5.75878702495207 OK ( 1.64 sec) fa_atprop.inp -5.75463073188987 OK ( 0.57 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.20 sec) h2o_atprop.inp -130.55609411129302 OK ( 9.65 sec) h2o_md.inp -130.43511524968505 OK ( 5.86 sec) h2o_emd.inp -4.06522754234820 OK ( 4.69 sec) h2o_rtp.inp -4.06552855730937 OK ( 1.75 sec) c2h2_emd_mix.inp -3.91584441338064 OK ( 5.53 sec) h2o_hb_corr_1.inp -12.22019537999129 OK ( 3.21 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 3.19 sec) h2o_disp1.inp -130.41378131485655 OK ( 1.78 sec) h2o_disp2.inp -130.75835613183929 OK ( 1.75 sec) h2o_disp3.inp -130.76542984866683 OK ( 7.75 sec) h2o-6.inp -131.25337252595810 OK ( 7.97 sec) h2o-7.inp -131.26536755467666 OK ( 10.90 sec) h2o-atprop1.inp -130.77763634728416 OK ( 10.21 sec) h2o-atprop2.inp -131.68099550861834 OK ( 10.20 sec) h2o-atprop3.inp -131.33465894123029 OK ( 7.08 sec) c_kp1.inp -13.76936383448731 OK ( 16.59 sec) c_kp2.inp -13.76786043591555 OK ( 11.83 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/DFTB/regtest-scc (51 of 247) done in 181.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-gpw-6-2 (69 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-gpw-1 Ar.inp -21.04944232945006 OK ( 1.16 sec) NO2_lsd.inp -41.80953286582600 OK ( 3.63 sec) Ar-2.inp -21.04944232945007 OK ( 1.22 sec) Ar-3.inp -21.04610871679238 OK ( 0.84 sec) H2O_tddfpt.inp - OK ( 6.45 sec) H2O-tddfpt-saop.inp -17.25120086999037 OK ( 14.15 sec) Ar-4.inp -21.02354170107186 OK ( 2.23 sec) Ar-5.inp -20.99356122928000 OK ( 0.99 sec) pyridine.inp -57.88808977114638 OK ( 2.50 sec) Ar-12.inp -20.98454527375586 OK ( 0.34 sec) Ar-6.inp -63.10192148105189 OK ( 0.76 sec) Ar-7.inp -63.10192148105185 OK ( 0.71 sec) Ar-8.inp -63.10192148105187 OK ( 0.79 sec) Ar-9.inp -63.29915444324067 OK ( 1.21 sec) Ar-10.inp -63.29916456439324 OK ( 1.05 sec) Ar-11.inp -63.29916456439325 OK ( 1.01 sec) Ar-13.inp -21.19887771998748 OK ( 2.58 sec) K2.inp -0.37652979291129 OK ( 2.01 sec) H2.inp -1.06345574964568 OK ( 0.52 sec) H2O-geoopt.inp -17.15265558923486 OK ( 2.82 sec) H2O-fixed.inp -17.15247383311389 OK ( 2.59 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.88 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.95 sec) H2-inpp.inp - OK ( 0.64 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.84 sec) core_pp_1.inp -17.06757316657722 OK ( 0.47 sec) core_pp_2.inp -16.52445511125475 OK ( 0.73 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.18 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.83 sec) Ar-fine-1.inp -21.10344502369165 OK ( 0.58 sec) H2O-none.inp -17.64549062021283 OK ( 0.55 sec) H2O-noheader.inp -17.64549062021283 OK ( 0.53 sec) h4.t1.inp -2.09271001057167 OK ( 0.69 sec) h4.t2.inp -1.16908577342979 OK ( 0.84 sec) h4.t3.inp -2.02728809228231 OK ( 0.84 sec) h4.t4.inp 2.20545334176730 OK ( 0.84 sec) h4.t5.inp -2.09271001057167 OK ( 0.65 sec) h2.t1.inp -1.13667556231480 OK ( 7.84 sec) h2.t2.inp -1.13667556231480 OK ( 7.68 sec) Li2-0-SCF-PBE.inp -3.49794779473779 OK ( 32.69 sec) Li2-1-nSCF-EV.inp -3.56444711606907 OK ( 1.19 sec) Li2-2-nSCF-EV93.inp -3.88603502173859 OK ( 1.22 sec) Li2-3-nSCF-EV93.inp 0.054495957291 OK ( 1.25 sec) Li2-4-nSCF-EV93.inp -0.128988862489 OK ( 1.18 sec) Ne_debug.inp -34.33457110273913 OK ( 4.73 sec) ghost_md.inp 0.00000000000000 OK ( 3.69 sec) hf.inp -19.51410572351094 OK ( 0.54 sec) He_PBE.inp -1.14398524502663 OK ( 1.52 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-gpw-1 (55 of 247) done in 159.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-12 (70 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-gpw-3 H+.inp 0.01842623370778 OK ( 0.89 sec) H+.TI.inp 0.01842623370778 OK ( 0.89 sec) He2H-.inp -0.64219584186817 OK ( 0.79 sec) H+-bloechl.inp 0.01842328533378 OK ( 0.64 sec) He2H-bloechl-md.inp -0.53855807719422 OK ( 1.52 sec) He2H-bloechl.inp -0.33998448719961 OK ( 0.73 sec) H2O-bloechl.inp -17.15579833538233 OK ( 4.56 sec) H2O-bloechl-Spl.inp -17.15578542659981 OK ( 4.59 sec) H2O-bloechl-restraint.inp -17.14839328273849 OK ( 5.23 sec) CN.inp 0.751382 OK ( 0.90 sec) rsgrid-dist-1.inp -1.71460240870923 OK ( 3.79 sec) 2H2O_bsse.inp -0.000221 OK ( 2.34 sec) 2H2O_bsse_r.inp -0.000221 OK ( 1.59 sec) 3H2O_bsse.inp -1.271091 OK ( 4.54 sec) 3H2O_bsse_multi_LIST.inp -1.271091 OK ( 4.48 sec) OH-H2O-bsse.inp -0.112213 OK ( 10.75 sec) H2O-langevin-1.inp -17.14549194477159 OK ( 1.83 sec) H2O-langevin-2.inp -17.14566019283183 OK ( 1.28 sec) H2O-ref-1.inp -17.14023455321826 OK ( 2.55 sec) H2O-ref-2.inp -17.14023455852142 OK ( 1.37 sec) H2O-ata.inp -17.14619624789374 OK ( 1.58 sec) CN-lowdin.inp 1.000000 OK ( 0.88 sec) H-ROKS.inp -0.47437344090953 OK ( 1.01 sec) N-ROKS.inp -9.72861898224371 OK ( 1.38 sec) O2-ROKS.inp -31.86289250210088 OK ( 4.86 sec) H+solv1.inp -0.10460403923646 OK ( 3.43 sec) H2O-solv.inp -14.76967241572270 OK ( 3.75 sec) H2O-solv2.inp -14.76967241572270 OK ( 3.73 sec) H2O-xc_none.inp -13.34544335665429 OK ( 2.86 sec) dynamics.inp -15.53408184174427 OK ( 0.89 sec) CH3OH.inp - OK ( 0.83 sec) rsgrid-dist-2.inp -17.15330028497962 OK ( 3.16 sec) rsgrid-dist-3.inp -16.47649111001189 OK ( 3.69 sec) dynamics-2.inp -17.19699427513456 OK ( 3.98 sec) ghost_overlap.inp -17.10554013166114 OK ( 2.65 sec) ghost_overlap_vdw.inp -17.10561530236843 OK ( 2.53 sec) NO2-mulliken.inp 1.000000 OK ( 4.16 sec) NO2-lowdin.inp 1.000000 OK ( 4.25 sec) O2-UKS-GPW-relax_multip.inp -31.86509210046758 OK ( 1.28 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069235403 OK ( 9.29 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209571110 OK ( 27.72 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-gpw-3 (53 of 247) done in 173.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-lvlshift (71 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-rel h2o-1.inp -75.93975427735187 OK ( 9.38 sec) h2o-2.inp -75.93978939365257 OK ( 9.14 sec) h2o-3.inp -75.94409355384093 OK ( 32.92 sec) h2o-4.inp -75.95928404015763 OK ( 35.50 sec) h2o-5.inp -75.51398967176215 OK ( 33.09 sec) Hg_rel.inp -19596.66535621192816 OK ( 115.08 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-rel (44 of 247) done in 240.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718461 OK ( 8.42 sec) wfn_mix_1.inp -16.04727679180012 OK ( 3.68 sec) wfn_mix_2.inp -17.19408422718463 OK ( 16.07 sec) wfn_mix_loc-0.inp -17.18852591875699 OK ( 12.20 sec) wfn_mix_loc-1.inp -16.86459883778941 OK ( 5.70 sec) wfn_mix_loc_mark-0.inp -17.18852591875699 OK ( 12.03 sec) wfn_mix_loc_mark-1.inp -16.75084004876618 OK ( 3.82 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 11.46 sec) H2O-delta-01.inp -16.81088193410584 OK ( 24.58 sec) H2O-delta-02.inp -17.17819891050733 OK ( 11.11 sec) H2O-delta-03.inp -16.81088185881393 OK ( 23.07 sec) H2O-delta-04.inp -17.17819854564469 OK ( 11.01 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 10.15 sec) H2O_added_mos_emd.inp -17.16616425765393 OK ( 6.41 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-rtp-3 (57 of 247) done in 171.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-ps-implicit-1-3 (73 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-plus_u (72 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/ATOM/regtest-pseudo C-HF-q4.inp 0.0493498912 OK ( 29.59 sec) H-B3LYP-q1.inp 2.5421532901 OK ( 25.69 sec) O-B97-q6.inp 0.0006817004 OK ( 25.17 sec) O-PBE0-q6.inp 2055.4451964582 OK ( 51.32 sec) O_KG.inp 0.9385716534E-01 OK ( 0.11 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.13 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.47 sec) C_nlcc_3.inp 21.5267289983 OK ( 8.82 sec) C_nlcc_4.inp 1226.0111584648 OK ( 50.40 sec) upf1.inp -5.352864657647 OK ( 0.95 sec) upf2.inp -5.363886120382 OK ( 0.66 sec) ecp1.inp -5.362932801635 OK ( 0.12 sec) ecp2.inp -5.362932801635 OK ( 0.12 sec) ecp3.inp -14.882766372377 OK ( 0.14 sec) C_basis1.inp -37.747721651890 OK ( 0.64 sec) C_basis2.inp -37.728835366125 OK ( 0.12 sec) C_basis3.inp -13.923782735900 OK ( 0.65 sec) C_grb.inp -5.360945665362 OK ( 0.93 sec) Li_NLCC.inp 0.5527955347 OK ( 2.29 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/ATOM/regtest-pseudo (50 of 247) done in 212.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-admm-4 (74 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-ot C2H4-init.inp -12.67942274233262 OK ( 0.72 sec) C2H4.inp -13.40449179372097 OK ( 3.81 sec) He2_ddapc_constraint.inp -5.12409717641054 OK ( 4.99 sec) He2_ddapc_constraint-2.inp -45.93911998134633 OK ( 4.69 sec) He2_ddapc_constraint-3.inp -6.83736408168542 OK ( 6.11 sec) He2_none.inp -5.14307655580281 OK ( 2.52 sec) He2_none_full_all.inp -5.14633419449011 OK ( 5.72 sec) He2_none_full_single.inp -5.14635296460521 OK ( 5.13 sec) He2_none_full_inverse.inp -5.14635321440841 OK ( 4.95 sec) He2_lumos.inp - OK ( 13.90 sec) H2O-geo-ot-evals.inp -16.79779859561384 OK ( 2.01 sec) H2O-geo-ot-mols.inp -33.56384349082015 OK ( 3.60 sec) H2O-geo-ot-pdos.inp -17.11010057083331 OK ( 7.12 sec) H2O-geo-pdos.inp -17.11090886162135 OK ( 5.81 sec) H2O-geo-pdos_comp.inp -17.11090886166302 OK ( 9.49 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083331 OK ( 11.44 sec) H2O-geo-pdos_comp_list.inp -17.11090886166302 OK ( 9.47 sec) H2O-geo-ot-lumo-all.inp -17.08951226957502 OK ( 6.65 sec) sic_ddapc_rt.inp -13.49756230177633 OK ( 2.36 sec) He2_ddapc_constraint-4.inp -5.11306984458322 OK ( 4.70 sec) H2-BECKE-MD.inp -1.22343353229853 OK ( 23.87 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115980 OK ( 12.76 sec) sic_energy.inp -16.68885651350378 OK ( 1.08 sec) C2H4-elf.inp -13.40989428665441 OK ( 2.39 sec) He_a_xyz.inp -2.79892971636464 OK ( 0.43 sec) He_a_xz.inp -2.79892418663782 OK ( 0.45 sec) He_a_yz.inp -2.79892418663782 OK ( 0.44 sec) He_a_xy.inp -2.79892418663782 OK ( 0.45 sec) He_a_x.inp -2.79893091482718 OK ( 0.43 sec) He_a_y.inp -2.79893091482718 OK ( 0.45 sec) He_a_z.inp -2.79893091482718 OK ( 0.49 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-ot (54 of 247) done in 182.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/ATOM/regtest-1 (75 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954555 OK ( 1.56 sec) base2.inp -4.08611630192435 OK ( 12.21 sec) base3.inp -4.08519715577319 OK ( 23.99 sec) str1.inp -4.08612900850098 OK ( 13.23 sec) str2.inp -32.67544573650540 OK ( 74.63 sec) str3.inp -4.08521550626912 OK ( 79.33 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/DFTB/regtest-scc-2 (52 of 247) done in 210.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-gw-ic-model (76 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055450 OK ( 7.02 sec) H2O-ls-emd-ewindow.inp 0.05293807927655 OK ( 4.96 sec) H2O-ls-emd-ngs.inp -17.02550719537104 OK ( 2.55 sec) H2O-ls-rtp-bch.inp -17.08907706661389 OK ( 2.64 sec) H2O-ls-rtp.inp -17.08907732640687 OK ( 4.95 sec) H2O-ls-rtp-scf-restart.inp -17.08907732640687 OK ( 1.30 sec) H2O-ls-emd-scf-restart.inp -17.08906866055450 OK ( 1.90 sec) H2O-ls-emd-mcweeny.inp -17.08906866055450 OK ( 6.46 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336019 OK ( 2.16 sec) emd-KG.inp -18.11820168793887 OK ( 3.98 sec) H2plus-ls-rtp.inp -0.52809706445746 OK ( 3.60 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 3.28 sec) H2O-ls-emd-mixing.inp -17.08894042535785 OK ( 11.93 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556817139 OK ( 84.86 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-ls-rtp (61 of 247) done in 154.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-almo-md (77 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.06 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.05 sec) 1He_PBE0.inp -2.894541926125 OK ( 0.05 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.05 sec) 3He_PBE.inp -1.898978064584 OK ( 0.05 sec) 3He_PBEsol.inp -1.865368393941 OK ( 0.05 sec) 3He_PBE0.inp -1.898189558770 OK ( 0.05 sec) 3He_PBEsol0.inp -1.874085008704 OK ( 0.05 sec) 1Ne_PBE.inp -128.831202892088 OK ( 0.08 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.06 sec) 1Ne_PBE0.inp -128.836041444428 OK ( 0.06 sec) 1Ne_PBEsol0.inp -128.596981446281 OK ( 0.07 sec) 1H2_PBE.inp -1.15888443194966 OK ( 20.01 sec) 3H2_PBE.inp -0.79527067237464 OK ( 32.95 sec) 1H2_PBEsol.inp -1.14060061541862 OK ( 20.22 sec) 3H2_PBEsol.inp -0.77570074529717 OK ( 34.17 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-xc (63 of 247) done in 120.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-pao-1 (78 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964072622 OK ( 17.64 sec) CH3-PBE0.inp -7.36936246289271 OK ( 12.63 sec) CH3-PBE0_TC.inp -7.35880126708411 OK ( 30.25 sec) CH4-HSE06.inp -8.07752172778441 OK ( 11.13 sec) CH4-PBE0.inp -8.07859057522434 OK ( 8.69 sec) CH4-PBE0_TC.inp -8.06493647353960 OK ( 18.10 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-hfx-wfn-fitting (64 of 247) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-ri-mp2 (79 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 26.53 sec) IC_wavefunction_update.inp -2.50 OK ( 30.17 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-gw-ic-model (76 of 247) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-almo-2 (80 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.664207876421E+03 OK ( 118.80 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 25.86 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QMMM/SE/regtest-force-mixing (62 of 247) done in 147.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-nonortho (81 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886945 OK ( 42.77 sec) H2O_mixed_periodic_planar.inp -17.23057683721551 OK ( 48.24 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192664 OK ( 26.04 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-ps-implicit-2-2 (67 of 247) done in 120.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-gapw-4 (82 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249489 OK ( 21.66 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698964 OK ( 21.53 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272538 OK ( 21.67 sec) si8_noort_broy_wc_direct_ene.inp 555.1772189698 OK ( 22.74 sec) si8_lsd_broy_stm.inp -30.92831595105471 OK ( 9.87 sec) si8_lsd_broy_wc_ene.inp 1440.4657849064 OK ( 8.06 sec) si8_lsd_broy_wc.inp 2032.3804945662 OK ( 7.93 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-gpw-6-2 (69 of 247) done in 120.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QMMM/SE/regtest (83 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525916 OK ( 7.74 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448824592 OK ( 6.19 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205540836 OK ( 5.94 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448824592 OK ( 5.85 sec) MD-1.inp -8.09070010079871 OK ( 22.60 sec) MD-2_OT.inp -8.08815690665699 OK ( 22.34 sec) MD-2_no_OT.inp -8.08817594704163 OK ( 22.15 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-admm-4 (74 of 247) done in 100.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-7-2 (84 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109222237 OK ( 13.18 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 13.59 sec) c2h2-gpw-off.inp -12.47387109222237 OK ( 13.38 sec) c2h2-gpw-off.inp 0.261219 OK ( 13.56 sec) c2h2-gpw-reduce.inp -12.47387109222237 OK ( 13.19 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 13.35 sec) c2h2-gpw-restore.inp -12.47387109222237 OK ( 12.84 sec) c2h2-gpw-restore.inp 0.261219 OK ( 12.87 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-lvlshift (71 of 247) done in 112.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-nmr-uks-1 (85 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/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 ( 1.66 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.27 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.27 sec) water_massive.inp -0.643671130135E+01 OK ( 1.05 sec) water_3_dist_startC.inp -0.145189973904E-03 OK ( 1.71 sec) acn-3.inp - OK ( 1.20 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.33 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.29 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.34 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.30 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 1.29 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.57 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 0.98 sec) test_pair.inp -0.138093943980071 OK ( 0.13 sec) test_ub1.inp 3.217393655177664 OK ( 0.05 sec) test_ub2.inp 2.580760859555949 OK ( 0.05 sec) mfi.inp 0.433855168086E+00 OK ( 1.94 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 1.66 sec) water_3_dist_inter2.inp -0.150416431077E-03 OK ( 1.79 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 1.85 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.34 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.33 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.56 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.54 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 1.61 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 1.74 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 1.28 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 1.24 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 1.25 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 1.23 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 1.27 sec) water_3_dist_2_restr.inp 0.705966204146E-03 OK ( 1.64 sec) interface.inp -0.582242994901E+00 OK ( 0.24 sec) interface-2.inp - OK ( 0.21 sec) mfi_geo.inp 0.1229559807 OK ( 1.21 sec) mfi_geo2.inp 0.0119785072 OK ( 1.99 sec) mfi_geo3.inp 0.0000039863 OK ( 2.17 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.98 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 1.04 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 1.05 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 1.05 sec) argon_opt_cell.inp -0.1961398015 OK ( 23.15 sec) argon_opt_cell_ks.inp -0.1951724696 OK ( 17.45 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 1.98 sec) Si_tersoff.inp -4.9278652447 OK ( 2.83 sec) nptf_ortho.inp -0.168009364820E+01 OK ( 0.78 sec) nptf_ortho_screen.inp -0.168087079778E+01 OK ( 0.77 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.33 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.36 sec) ch4legendre.inp 0.000337730329915 OK ( 0.04 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.36 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-12 (70 of 247) done in 126.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205270836 OK ( 0.68 sec) H2O-qmmm-gauss-1.inp -16.70851092183909 OK ( 9.89 sec) H2O-qmmm-gauss-2.inp -16.86188849951897 OK ( 1.47 sec) H2O-qmmm-gauss-3.inp -16.83342020737358 OK ( 1.73 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 3.09 sec) H2O-qmmm-gauss-5.inp -16.86188849951897 OK ( 1.43 sec) H2O-qmmm-gauss-6.inp -16.78375982392697 OK ( 1.38 sec) H2O-qmmm-gauss-7.inp -16.89896479547879 OK ( 1.41 sec) H2O-qmmm-gauss-8.inp -16.87501328402681 OK ( 1.31 sec) H2O-qmmm-gauss-9.inp -16.69361998788066 OK ( 1.19 sec) H2O-qmmm-gauss-10.inp -16.76034008277381 OK ( 1.08 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 1.84 sec) H2O-qmmm-gauss-12.inp -16.85836829399452 OK ( 1.41 sec) H2O-qmmm-gauss-13.inp -16.67363982385438 OK ( 2.96 sec) H2O-qmmm-none-1.inp -16.8984814277 OK ( 2.52 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 6.54 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 1.44 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 2.71 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 2.80 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 4.48 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 4.61 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414134167 OK ( 27.94 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620359778 OK ( 38.12 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QMMM/QS/regtest-1 (68 of 247) done in 140.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-hybrid-4 (87 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/ATOM/regtest-1 Ac.inp -24338.791030113964 OK ( 0.14 sec) Ag.inp -5315.691187428883 OK ( 0.58 sec) Al.inp -242.815232497785 OK ( 0.38 sec) Am.inp -30427.792798441878 OK ( 0.71 sec) Ar.inp -526.694446799817 OK ( 0.35 sec) As.inp -2260.822276847676 OK ( 0.52 sec) At.inp -21838.167125322656 OK ( 0.11 sec) Au.inp -19017.203789898089 OK ( 0.23 sec) Ba.inp -8135.267022793085 OK ( 0.18 sec) Be.inp -12.028666750855 OK ( 0.09 sec) Bi.inp -21538.492056252493 OK ( 0.78 sec) B.inp -24.642996122822 OK ( 0.36 sec) Bk.inp -29092.102935137107 OK ( 0.33 sec) Br.inp -2573.230344502089 OK ( 0.11 sec) Ca.inp -36.624348718726 OK ( 0.12 sec) Cd.inp -4755.162250522530 OK ( 0.07 sec) Ce.inp -7580.953295739570 OK ( 0.33 sec) Cf.inp -32945.088998310428 OK ( 0.17 sec) C.inp -37.800453482379 OK ( 0.34 sec) Cl.inp -12.014421996940 OK ( 0.12 sec) Cm.inp -32145.587504854851 OK ( 0.17 sec) Co.inp -1380.064008932947 OK ( 0.31 sec) Cr.inp -1048.280115347608 OK ( 0.36 sec) Cs.inp -7783.852858866951 OK ( 0.52 sec) Cu.inp -1660.947580362262 OK ( 0.58 sec) Dy.inp -12424.359254432276 OK ( 0.47 sec) Er.inp -13365.376348109538 OK ( 0.38 sec) Es.inp -28975.418149043009 OK ( 0.06 sec) Eu.inp -11038.900942216118 OK ( 0.43 sec) Fe.inp -1269.185907354047 OK ( 0.08 sec) F.inp -24.155930244393 OK ( 0.10 sec) Fm.inp -31274.345815344703 OK ( 0.38 sec) Fr.inp -24256.533496930235 OK ( 0.41 sec) Ga.inp -141.305136524845 OK ( 0.17 sec) Gd.inp -10382.687670791549 OK ( 0.32 sec) Ge.inp -2076.605271023542 OK ( 0.70 sec) He.inp -2.855160426154 OK ( 0.06 sec) Hf.inp -14315.157855084744 OK ( 0.32 sec) Hg.inp -18489.969415112209 OK ( 0.77 sec) H.inp -0.457648648451 OK ( 0.06 sec) Ho.inp -12061.463640656382 OK ( 0.40 sec) I.inp -6277.337937891361 OK ( 0.06 sec) In.inp -5742.002592064511 OK ( 0.47 sec) Ir.inp -16809.392853649337 OK ( 0.60 sec) K.inp -599.894767798057 OK ( 0.07 sec) Kr.inp -1202.238539503365 OK ( 0.15 sec) La.inp -8907.178393447923 OK ( 0.14 sec) Li.inp -7.448964316275 OK ( 0.05 sec) Lr.inp -33560.761446558688 OK ( 0.24 sec) Lu.inp -13847.754838320001 OK ( 0.17 sec) Md.inp -32034.920390459083 OK ( 0.26 sec) Mg.inp -199.838235999810 OK ( 0.07 sec) Mn.inp -1148.426745992361 OK ( 0.31 sec) Mo.inp -7.280764062212 OK ( 0.14 sec) Na.inp -162.164361900050 OK ( 0.82 sec) Nb.inp -3788.706944734587 OK ( 0.29 sec) Nd.inp -9285.360557295471 OK ( 0.84 sec) Ne.inp -128.741292431383 OK ( 0.63 sec) Ni.inp -1507.584369129006 OK ( 0.59 sec) N.inp -54.324392743876 OK ( 0.14 sec) No.inp -32781.062987846904 OK ( 0.18 sec) Np.inp -26324.227023421863 OK ( 0.16 sec) O.inp -74.916452218172 OK ( 0.15 sec) Os.inp -16293.593739778888 OK ( 0.28 sec) Pa.inp -25009.637645804229 OK ( 0.30 sec) Pb.inp -19523.620036653592 OK ( 0.57 sec) Pd.inp -4937.941493761922 OK ( 0.62 sec) P.inp -341.025422074612 OK ( 1.03 sec) Pm.inp -9651.249736044920 OK ( 0.38 sec) Po.inp -20670.502303047480 OK ( 0.33 sec) Pr.inp -8895.969300207924 OK ( 0.33 sec) Pt.inp -16995.855824396447 OK ( 0.31 sec) Pu.inp -27028.459891878822 OK ( 0.65 sec) Ra.inp -14723.104398983747 OK ( 0.16 sec) Rb.inp -2936.319637163682 OK ( 0.57 sec) Re.inp -15779.783125021484 OK ( 0.19 sec) Rh.inp -4682.991529519675 OK ( 0.10 sec) Rn.inp -21819.776384259414 OK ( 0.82 sec) Ru.inp -4438.882360361489 OK ( 0.33 sec) Sb.inp -6310.230407621439 OK ( 0.28 sec) Sc.inp -758.665287388330 OK ( 0.23 sec) Se.inp -2401.120959563852 OK ( 0.42 sec) Si.inp -289.360567005379 OK ( 0.32 sec) S.inp -398.093297681922 OK ( 0.33 sec) Sm.inp -10038.122558654821 OK ( 0.60 sec) Sn.inp -6019.814831869669 OK ( 0.32 sec) Sr.inp -3129.388218546497 OK ( 0.26 sec) Ta.inp -14795.474901677373 OK ( 0.38 sec) Tb.inp -11229.649115708393 OK ( 0.23 sec) Tc.inp -4206.714144398894 OK ( 0.17 sec) Te.inp -6614.277191170427 OK ( 0.49 sec) Th.inp -24362.665311389967 OK ( 0.59 sec) Ti.inp -849.069869775765 OK ( 0.40 sec) Tl.inp -18964.980392422691 OK ( 0.20 sec) Tm.inp -12943.673231341249 OK ( 0.58 sec) U.inp -25598.130377186058 OK ( 1.09 sec) V.inp -941.660675122608 OK ( 0.11 sec) W.inp -15283.018032218421 OK ( 0.35 sec) Xe.inp -5307.534782330809 OK ( 0.29 sec) Yb.inp -13395.794054369162 OK ( 0.25 sec) Y.inp -3333.557345854187 OK ( 0.17 sec) Zn.inp -1699.535304184783 OK ( 0.12 sec) Zr.inp -3536.662607697577 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/ATOM/regtest-1 (75 of 247) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-hfx-periodic (86 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-gapw (88 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012413 OK ( 24.57 sec) Ar_mixed_planar.inp -21.07446762463987 OK ( 21.83 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739782 OK ( 3.79 sec) Ar_spatial_dep_dielec.inp -33.08869360710990 OK ( 17.98 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132567 OK ( 45.82 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-ps-implicit-1-3 (73 of 247) done in 119.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581173 OK ( 6.35 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251469095 OK ( 6.91 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833454132 OK ( 6.25 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251473407 OK ( 14.47 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581173 OK ( 5.08 sec) H2O-hybrid-tpssh_libxc.inp -76.40464600997515 OK ( 5.70 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833454521 OK ( 12.33 sec) H2O-tpssx_libxc.inp -33.88300963207325 OK ( 4.10 sec) diamond_br89_libxc_uks.inp -11.06581614935770 OK ( 55.93 sec) diamond_br89_libxc.inp -11.06581614935769 OK ( 28.02 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-libxc (66 of 247) done in 153.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388133889 OK ( 3.34 sec) H2O-rks-otcg.inp 0.00810424611704 OK ( 4.57 sec) H2O-uks-diag.inp 0.00708260994890 OK ( 3.75 sec) H2O-uks-otcg.inp 0.00708256762856 OK ( 7.04 sec) H2O-rks-diag-mulliken.inp 0.04016461184288 OK ( 3.53 sec) H2O-rks-otcg-mulliken.inp 0.04016161498474 OK ( 5.08 sec) H2O-uks-diag-mulliken.inp 0.04340477284229 OK ( 3.72 sec) H2O-uks-otcg-mulliken.inp 0.04340807278501 OK ( 5.95 sec) H2O-rks-diag-lowdin.inp 0.03063888608549 OK ( 1.62 sec) H2O-rks-otcg-lowdin.inp 0.03063889566710 OK ( 0.53 sec) H2O-uks-diag-lowdin.inp 0.03279091877786 OK ( 2.36 sec) H2O-uks-otcg-lowdin.inp 0.03279099850494 OK ( 2.76 sec) H2O-rks-u_ramping.inp 0.04016157928140 OK ( 10.78 sec) H2O-uks-u_ramping.inp 0.04016672585207 OK ( 17.87 sec) H2O-rks-u_ramping_reset.inp 0.04016030390334 OK ( 14.07 sec) H2O-uks-u_ramping_reset.inp 0.04016518530782 OK ( 23.24 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-plus_u (72 of 247) done in 123.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QMMM/QS/regtest-cdft (91 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-ot-1 (90 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-nmr-6 (89 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.604250E+00 OK ( 6.72 sec) H2O_tddfpt-t-1.inp 0.304926E+00 OK ( 9.51 sec) NO_tddfpt-s-1.inp 0.403576E+00 OK ( 21.92 sec) NO_tddfpt-t-1.inp 0.370438E+00 OK ( 21.90 sec) H2O_tddfpt-s-2.inp 0.547986E+00 OK ( 6.61 sec) H2O_tddfpt-t-2.inp 0.548674E+00 OK ( 7.74 sec) NO_tddfpt-t-2.inp 0.409701E+00 OK ( 22.18 sec) H2O_tddfpt-s-3.inp 0.549866E+00 OK ( 6.37 sec) H2O_tddfpt-t-3.inp 0.588369E+00 OK ( 8.87 sec) NO_tddfpt-s-3.inp 0.504784E+00 OK ( 17.24 sec) NO_tddfpt-t-3.inp 0.443382E+00 OK ( 21.67 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-tddfpt (65 of 247) done in 160.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/SE/regtest-2-2 (92 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845206653663 OK ( 23.26 sec) almo-md-full-x-then-scf.inp -136.986095053499241 OK ( 34.96 sec) almo-md-no-aspc.inp -136.473484271103132 OK ( 11.97 sec) xalmo-scf-md.inp -136.705599282831685 OK ( 22.85 sec) almo-md.inp -136.622582483465891 OK ( 12.86 sec) almo-md-wannier.inp -136.473478972490227 OK ( 8.88 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-almo-md (77 of 247) done in 120.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-gapw-1 (93 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557669712715 OK ( 14.75 sec) RI_MP2_H2O_MME.inp -17.054236987683776 OK ( 3.93 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399834599 OK ( 11.01 sec) RI_MP2_CH3.inp -7.284101370683138 OK ( 7.24 sec) opt_basis_O_ext_init.inp -0.09704622647735 OK ( 11.09 sec) opt_basis_O_auto_gen.inp -0.09700205436131 OK ( 12.22 sec) opt_basis_O_num_func.inp -0.09706584207150 OK ( 11.54 sec) RI_MP2_CH3_auto.inp -7.284024028956110 OK ( 7.78 sec) RI_MP2_H2O_svd.inp -17.049450983959119 OK ( 5.65 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-ri-mp2 (79 of 247) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-ps-implicit-1-1 (94 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966911984 OK ( 1.75 sec) H2_pao_exp.inp -1.160920889690758 OK ( 22.11 sec) H2_pao_fock.inp -1.160920879041756 OK ( 19.31 sec) H2_pao_rotinv.inp -1.160920882471554 OK ( 5.47 sec) H2_pao_gth.inp -1.160920853943125 OK ( 12.69 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 8.67 sec) H2_pao_exp_checkgrad.inp - OK ( 3.32 sec) H2_pao_fock_checkgrad.inp - OK ( 6.04 sec) H2_pao_rotinv_checkgrad.inp - OK ( 3.83 sec) H2_pao_gth_checkgrad.inp - OK ( 11.90 sec) H2_pao_fock_checkforces.inp - OK ( 5.92 sec) H2_pao_rotinv_checkforces.inp - OK ( 6.02 sec) H2O_hybrid_ML.inp -17.187378917493835 OK ( 2.49 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-pao-1 (78 of 247) done in 120.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-pao-4 (95 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-nonortho graphite.inp -0.192814784354E+02 OK ( 1.98 sec) graphite2.inp -0.192700098593E+02 OK ( 2.23 sec) graphite3.inp -0.192814784355E+02 OK ( 2.05 sec) graphite-stm.inp - OK ( 16.69 sec) graphite-lumo.inp -15.517030 OK ( 4.51 sec) graph_b111.inp 2.15955388E+01 OK ( 24.49 sec) graph_b111_gapw.inp 1.70661153E+01 OK ( 43.41 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-nonortho (81 of 247) done in 101.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-kind (96 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 2.66 sec) CH4-PBE0_TC.inp -7.94392207396051 OK ( 7.57 sec) CH3-PBE0_TC.inp -7.34351803812912 OK ( 8.89 sec) CH3-PBE0_TC_LRC.inp -7.35848767040132 OK ( 14.76 sec) CH4-PBE0_TC_LRC.inp -7.96099821194745 OK ( 10.34 sec) farming-1.inp - OK ( 15.65 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853418 OK ( 1.97 sec) Ne-periodic-shortrange.inp -772.98184640120996 OK ( 13.70 sec) wB97X-V.inp -1.11098988553660 OK ( 4.81 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-hybrid-4 (87 of 247) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-polar (97 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420359 OK ( 0.34 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482423017 OK ( 0.37 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549252 OK ( 0.56 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310725 OK ( 0.57 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672387 OK ( 0.63 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547741795 OK ( 0.61 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333299 OK ( 0.67 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839907 OK ( 0.71 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699706 OK ( 0.83 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184935005 OK ( 0.78 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535751 OK ( 0.56 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410289 OK ( 0.58 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843827 OK ( 0.67 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997920 OK ( 0.67 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055763 OK ( 0.64 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735594 OK ( 0.68 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515105977 OK ( 0.84 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522631 OK ( 0.81 sec) UO2-switch2binary_restart-1.inp -77.426302152735047 OK ( 0.81 sec) UO2-switch2binary_restart-2.inp -77.379440574247951 OK ( 0.81 sec) UO2-switch2binary_restart-3.inp -77.372160495540058 OK ( 0.77 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184137358864 OK ( 0.91 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600962788167 OK ( 0.73 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969918737930 OK ( 2.90 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440298183958134 OK ( 2.99 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246617041 OK ( 2.59 sec) UO2-2x2x2-genpot_units.inp -77.461096432231173 OK ( 0.89 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232752 OK ( 0.59 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309457 OK ( 2.07 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722132 OK ( 0.71 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950220080 OK ( 2.75 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455303 OK ( 0.57 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101333 OK ( 1.99 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618482 OK ( 0.70 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020459837 OK ( 2.82 sec) UO2-2x2x2-cascade-1.inp -77.223324647984839 OK ( 3.82 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455303 OK ( 0.56 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043114780 OK ( 0.70 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089653 OK ( 0.61 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549252 OK ( 0.57 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266336 OK ( 0.73 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972923 OK ( 0.60 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232752 OK ( 0.59 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377141 OK ( 0.71 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543729 OK ( 0.61 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549252 OK ( 0.57 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915493 OK ( 0.72 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499316 OK ( 0.58 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070552 OK ( 0.97 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774068065 OK ( 0.41 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070651 OK ( 0.42 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827853654 OK ( 3.82 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827850187 OK ( 0.44 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827854677 OK ( 0.50 sec) UO2-4x4x4-fixd.inp -619.588154772235043 OK ( 1.26 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 2.25 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 2.30 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 3.01 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 1.90 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-7-2 (84 of 247) done in 108.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-5 (98 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504501108 OK ( 3.68 sec) H2O-trunc-auto.inp -75.99943504501108 OK ( 3.90 sec) H2O-coul-0.inp -76.02314790926958 OK ( 2.93 sec) H2O-trunc-auto-md.inp -0.752385976549E+02 OK ( 5.41 sec) CH3-trunc-auto.inp -39.13005530521969 OK ( 5.10 sec) CH3-trunc-1.inp -39.36116309707738 OK ( 7.08 sec) CH3-trunc-auto-md.inp -0.387264302053E+02 OK ( 11.88 sec) CH3-coul-0.inp -39.39910229689076 OK ( 6.76 sec) h2o-respa.inp -76.02310918725370 OK ( 30.34 sec) h2o-respa_restart.inp -76.02267217093701 OK ( 21.11 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-hfx-periodic (86 of 247) done in 107.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681176E+03 OK ( 7.88 sec) O2-UKS-NMR-2.inp 0.681849E+03 OK ( 8.61 sec) O2-UKS-NMR-3.inp 0.681222E+03 OK ( 8.06 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 3.85 sec) O2-UKS-NMR-5.inp 0.681849E+03 OK ( 9.12 sec) O2-UKS-NMR-6.inp 0.681849E+03 OK ( 8.93 sec) O2-UKS-NMR-7.inp 0.681231E+03 OK ( 9.16 sec) O2-UKS-NMR-8.inp 0.681849E+03 OK ( 8.93 sec) O2-UKS-NMR-9.inp 0.681222E+03 OK ( 8.07 sec) O2-UKS-NMR-10.inp 0.681231E+03 OK ( 9.01 sec) O2-UKS-NMR-11.inp 0.681849E+03 OK ( 8.98 sec) O2-UKS-NMR-12.inp 0.681093E+03 OK ( 8.79 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-nmr-uks-1 (85 of 247) done in 110.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-nmr-1 (99 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QMMM/QS/regtest-cdft HeH-water-noconstraint.inp -2.95332848942759 OK ( 4.63 sec) HeH-water-cdft-state-1.inp - OK ( 21.93 sec) HeH-water-cdft-state-2.inp - OK ( 14.83 sec) HeH-water-mixed-cdft-1.inp 0.318940758389 OK ( 6.13 sec) HeH-water-mixed-cdft-2.inp 0.318940758389 OK ( 8.44 sec) HeH-water-mixed-cdft-3.inp -2.564762048205336 OK ( 16.82 sec) HeH-water-mixed-cdft-4.inp -2.564762048198567 OK ( 22.45 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QMMM/QS/regtest-cdft (91 of 247) done in 102.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-almo-1 (101 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-ot-2 (100 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 1.07 sec) mol.inp -0.713831957463E+02 OK ( 32.44 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.50 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.50 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.12 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.17 sec) water_3_fdbg.inp -348.94150458005100 OK ( 2.89 sec) water_3_fdbg_inv.inp -352.12828908277044 OK ( 3.45 sec) water_3_full.inp -12.8190719912 OK ( 1.69 sec) water_3_full_num.inp -12.8190719693 OK ( 1.63 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 7.50 sec) water_3_walls.inp -0.127764135533E+02 OK ( 7.72 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 7.49 sec) zwitt.inp -0.336338875788E+02 OK ( 6.35 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 12.42 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 11.67 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 12.34 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 13.07 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QMMM/SE/regtest (83 of 247) done in 136.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-1-4 (102 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488257269 OK ( 4.15 sec) ZrF2-PM6.inp -986.05934590958850 OK ( 1.54 sec) Hg_cat.inp -17.60873200000000 OK ( 0.37 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.11 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.10 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.10 sec) Fe2.inp -841.18110698087833 OK ( 0.87 sec) FeC.inp -545.05816363206463 OK ( 0.68 sec) FeH_1cat.inp -427.83088810217498 OK ( 0.73 sec) FeH_7cat.inp -144.32569270051394 OK ( 0.55 sec) FeH_8cat.inp -46.77363824958217 OK ( 0.67 sec) FeH_9cat.inp 11798.83943644446481 OK ( 0.11 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968342261 OK ( 4.01 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488257269 OK ( 4.09 sec) CH3Cl2.inp -675.24590158166916 OK ( 2.29 sec) c2h5cl.inp -567.95662868872785 OK ( 21.43 sec) sio2.inp -655.26147156431944 OK ( 6.90 sec) stp1.inp -1789.84713338782649 OK ( 0.38 sec) stp2.inp -1866.80999960502095 OK ( 0.49 sec) stp3.inp -1830.57737362865964 OK ( 0.50 sec) stp4.inp -1855.59205973407916 OK ( 0.43 sec) stp6.inp -1789.84713338782649 OK ( 0.38 sec) scan_zn_1w_cp2k.inp -282.31129947389445 OK ( 4.02 sec) zn_1w_debug.inp -329.29454943604600 OK ( 20.48 sec) H2O-32.inp -10178.11028409540631 OK ( 5.89 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983702 OK ( 0.57 sec) 2h2o_disp1.inp -649.05174548613354 OK ( 0.29 sec) 2h2o_disp2.inp -649.05174548613354 OK ( 0.32 sec) 2h2o_disp3.inp -649.14047694570934 OK ( 0.70 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/SE/regtest-2-2 (92 of 247) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/SE/regtest-3-4 (103 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649992117 OK ( 7.09 sec) almo-no-deloc.inp -137.557304848837788 OK ( 6.22 sec) s-almo-no-deloc.inp -376.100811006941512 OK ( 10.28 sec) FH-chain.inp -98.108319996672151 OK ( 7.44 sec) ion-pair.inp -115.006279649271377 OK ( 64.81 sec) LiF.inp -127.539319485646914 OK ( 23.05 sec) zero-electron-frag.inp -98.728605260047232 OK ( 12.66 sec) matrix-iterate.inp -127.379124535900814 OK ( 28.78 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-almo-2 (80 of 247) done in 167.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-mp2-3 (104 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 3.72 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 2.15 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 3.77 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 3.65 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 3.19 sec) no-gapw-1.inp 0.243661E+04 OK ( 8.69 sec) no-gapw-2.inp 0.134947E+05 OK ( 4.33 sec) no-gapw-3.inp 0.135135E+05 OK ( 5.28 sec) no-gapw-4.inp 0.380130E+03 OK ( 8.04 sec) no-gapw-5.inp 0.163574E+05 OK ( 2.93 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 3.65 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 3.83 sec) no-gapw-1-distributed.inp 0.239542E+04 OK ( 8.94 sec) no-gapw-1-replicated.inp 0.243668E+04 OK ( 9.18 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 3.78 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 3.31 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 2.33 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 1.48 sec) no-gapw-gpw-1.inp 0.162123E+04 OK ( 1.99 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.85 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 5.67 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 5.76 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-nmr-6 (89 of 247) done in 114.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-sccs-2 (105 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-ot-1 H2O.inp -17.13993164015303 OK ( 1.91 sec) H2O-print.inp -17.13993164015303 OK ( 5.08 sec) H2O-OT-1.inp -17.13993288492846 OK ( 2.87 sec) H2O-OT-2.inp -17.13993271168249 OK ( 2.48 sec) H2O-OT-3.inp -17.14010565282602 OK ( 8.79 sec) H2O-OT-4.inp -17.13983663781179 OK ( 1.36 sec) H2O-OT-5.inp -17.14028119979587 OK ( 0.85 sec) H2O-OT-6.inp -17.14023441029535 OK ( 4.50 sec) H2-1.inp -0.81434928939886 OK ( 4.26 sec) H2-2.inp -0.80551808334119 OK ( 3.06 sec) H2-3.inp -0.81893458480537 OK ( 3.79 sec) Ar-14.inp -20.95260103651541 OK ( 0.54 sec) Ar-15.inp -20.94915328744440 OK ( 0.82 sec) Ar-16.inp -20.95260103651541 OK ( 0.52 sec) Ar-17.inp -20.94915310647808 OK ( 0.63 sec) Ar-18.inp -20.95260103651541 OK ( 0.48 sec) Ar-19.inp -20.94915329488925 OK ( 0.67 sec) Ar-20.inp -20.95260103651541 OK ( 0.53 sec) Ar-21.inp -20.94915329581157 OK ( 0.65 sec) H2O-7.inp -16.61131961071498 OK ( 0.65 sec) H2O-8.inp -16.81098264028680 OK ( 2.77 sec) H2O-9.inp -16.81101028499616 OK ( 1.70 sec) H2O-10.inp -16.81101154767014 OK ( 1.86 sec) H2O-OT-ASPC-1.inp -17.13993294716181 OK ( 4.33 sec) H2O-OT-ASPC-2.inp -17.13994191007623 OK ( 3.43 sec) H2O-OT-ASPC-3.inp -17.13994199188305 OK ( 4.87 sec) H2O-OT-ASPC-4.inp -17.13994198373085 OK ( 4.80 sec) H2O-OT-ASPC-5.inp -17.13993068757215 OK ( 2.52 sec) H2O-OT-ASPC-6.inp -17.13941008471566 OK ( 2.18 sec) H2O-bs_input.inp -17.13993294311398 OK ( 2.08 sec) H2O-broyden-1.inp -17.16150836007281 OK ( 4.60 sec) H2O-broyden-2.inp -17.16049548007650 OK ( 4.73 sec) H2O-inverse_up.inp -17.14017488226970 OK ( 3.81 sec) H2O-magnetic.inp 0.00000000 OK ( 1.64 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-ot-1 (90 of 247) done in 115.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-dm-ls-scf-3 (106 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-gapw-4 CO.inp -111.98853660284732 OK ( 1.78 sec) CO_xastpxfh.inp -92.34078808082492 OK ( 5.15 sec) CO_xastpxfh_locall.inp -92.76703520816238 OK ( 6.78 sec) CO_xastpxfh_150Ry.inp -92.84739365620310 OK ( 7.85 sec) CO_xastpxfh_pdos.inp -92.34078808082492 OK ( 6.62 sec) H2O_gpw.inp -17.10774257571009 OK ( 5.70 sec) Ne-BP.inp -128.04346037104082 OK ( 8.17 sec) H2O_gpw_full_gapw.inp -17.10774257571009 OK ( 5.75 sec) H2O_Onopaw.inp -17.10774257571009 OK ( 6.01 sec) H2O_allnopaw.inp -16.14000416610133 OK ( 42.38 sec) H2O_Hnopaw_pp.inp -14.67461511723831 OK ( 1.25 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 1.85 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 2.02 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 2.07 sec) H2O_Onopaw_gop.inp -17.10699808931048 OK ( 5.11 sec) Fe.inp -1169.32261586004142 OK ( 1.46 sec) H2O_constant_extpot_GAPW.inp -17.15693243216041 OK ( 6.26 sec) H2O_uniform_efield_GAPW.inp -17.15696477358598 OK ( 8.03 sec) O2_xas_beta_spin.inp -20.79715367779713 OK ( 12.94 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-gapw-4 (82 of 247) done in 151.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-hole-funct (107 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725391033 OK ( 11.11 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726265902 OK ( 12.38 sec) Ar_mixed_cuboidal.inp -21.07447022552328 OK ( 23.42 sec) Ar_mixed_cylindrical.inp -21.07447169544875 OK ( 22.90 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467316 OK ( 3.19 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467315 OK ( 3.17 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550814 OK ( 7.49 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-ps-implicit-1-1 (94 of 247) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/MC/regtest (108 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414223 OK ( 1.49 sec) H2O-gapw-all.inp -75.88129901176887 OK ( 1.95 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.77 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.77 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.72 sec) H2O-gapwxc-gth.inp -17.16421780562204 OK ( 3.80 sec) H2S-gapw.inp -11.26886317833791 OK ( 1.16 sec) HF_gapw_all_LB.inp -98.78814781396375 OK ( 2.27 sec) OF_gapw_all_lsd_LB.inp -174.10093734904549 OK ( 3.97 sec) H-gapw-all.inp -0.49303180665610 OK ( 0.84 sec) He2-all.inp -5.00398521082519 OK ( 1.36 sec) He2-all-md.inp -5.02915069982269 OK ( 8.96 sec) H2O-gapw-gth-pvh.inp -17.16034506414223 OK ( 1.63 sec) H2O-gapw-all_noortho.inp -75.88145710711663 OK ( 2.96 sec) H2O-gapw-all_localize_noortho.inp 7.0317611595 OK ( 1.00 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 1.09 sec) Be_GAPW.inp -14.78558413889669 OK ( 0.94 sec) Na_atom.inp -154.80563563672274 OK ( 16.63 sec) h2o_dist.inp -17.10541211310303 OK ( 3.17 sec) H2S-gapw-gop.inp -11.25667348915540 OK ( 2.95 sec) H2S-gapw-ot.inp -11.03318649902916 OK ( 1.28 sec) H2S-gapw-gop-ot.inp -11.25777225793745 OK ( 3.31 sec) xrd.inp - OK ( 2.14 sec) HF_gapw_TPSS.inp -100.48458714811912 OK ( 51.94 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-gapw (88 of 247) done in 135.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/SE/regtest-3-2 (109 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049549435 OK ( 20.73 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-sccs-2 (105 of 247) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-bs (110 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200878434 OK ( 10.36 sec) CH3_GPW.inp -7.299545357465925 OK ( 18.09 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-mp2-3 (104 of 247) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-dft-filtermat (111 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005037 OK ( 11.93 sec) H2_dist_0.9_pao.inp -1.153696829898634 OK ( 13.04 sec) H2_dist_1.2_pao.inp -1.105593015894115 OK ( 10.35 sec) H2_dist_0.9_GP.inp -1.153605590903861 OK ( 1.06 sec) H2_dist_0.9_NN.inp -1.153602373734488 OK ( 4.23 sec) H2_dist_0.9_LAZY.inp -1.153510619362615 OK ( 1.13 sec) H2_GP_pot_checkforces.inp - OK ( 7.46 sec) H2_GP_overlap_checkforces.inp - OK ( 6.96 sec) H2_GP_r12_checkforces.inp - OK ( 7.67 sec) H2_LAZY_checkforces.inp - OK ( 7.68 sec) H2_NN_r12_checkforces.inp - OK ( 9.94 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-pao-4 (95 of 247) done in 90.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-kind ch2o_1.inp -22.56644338703015 OK ( 1.15 sec) ch2o_2.inp -22.56644338703015 OK ( 1.17 sec) ch2o_3.inp -59.93603129436790 OK ( 1.27 sec) ch2o_4.inp -59.93603129436790 OK ( 1.11 sec) ch2o_5.inp -22.56644338703015 OK ( 1.23 sec) ch2o_6.inp -59.93603129436790 OK ( 1.21 sec) ch2o_7.inp -22.56644338703015 OK ( 1.17 sec) ch2o_8.inp -22.56644338703015 OK ( 1.25 sec) ch2o_9.inp -22.56644338703015 OK ( 1.16 sec) H2_upf.inp -1.13501864098455 OK ( 12.89 sec) H2O_upf.inp -17.11482179779956 OK ( 22.65 sec) CH2O_upf.inp -22.74202219698669 OK ( 29.71 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-kind (96 of 247) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-gpw-7 (113 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-nmr-4 (112 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-polar h2o_LRraman.inp 0.00613 OK ( 0.94 sec) h2o_LRraman_loc.inp 0.00915 OK ( 17.75 sec) h2o_LRraman_noort.inp 0.02330 OK ( 5.40 sec) H2O_md_polar.inp 0.63532 OK ( 43.52 sec) xTB_LRraman.inp 0.00624 OK ( 0.43 sec) xTB_LRraman_loc.inp 0.00868 OK ( 0.41 sec) h2o_LRraman_LRI.inp 0.00426 OK ( 3.43 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-polar (97 of 247) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-pol (114 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 15.43 sec) JAC_us.inp -0.123302841454E+03 OK ( 15.14 sec) JAC_gen.inp -0.125331681881E+03 OK ( 16.44 sec) arginine.inp 0.109450724370E+00 OK ( 0.61 sec) arginine0.inp 0.115267385339E+00 OK ( 0.47 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.48 sec) water_reord.inp 0.183700943310E-02 OK ( 1.67 sec) phenobenz.inp 0.218738848255E+00 OK ( 0.59 sec) liquid.inp -0.857747949868E+02 OK ( 1.86 sec) wat125.inp -0.201482786158E+01 OK ( 0.67 sec) wat125_Tanneal.inp 125.767 OK ( 0.56 sec) wat125_Tanneal_restart.inp 443.013 OK ( 0.59 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 1.69 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.23 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.27 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.63 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 1.15 sec) acn-2.inp - OK ( 1.17 sec) H2OFe-5_75-2.inp - OK ( 0.52 sec) I3.inp 0.130398739829E+02 OK ( 0.37 sec) water_tip4p.inp -0.111390529409E-01 OK ( 2.80 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-5 (98 of 247) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-6 (115 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 4.26 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 3.55 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 4.55 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 4.02 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 3.58 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 4.53 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 4.54 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 4.36 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 4.45 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 4.18 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 4.29 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 4.57 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 4.29 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 4.11 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 16.02 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-nmr-1 (99 of 247) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-ps-implicit-1-2 (116 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668905365 OK ( 9.90 sec) Al2O3.inp -202.455703790501275 OK ( 4.57 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 6.78 sec) Co_complex.inp -134.129933982419971 OK ( 2.40 sec) N3_rp_md.inp -270.165560049582268 OK ( 16.59 sec) N3_dp_md.inp -270.165693708855315 OK ( 16.36 sec) N3_rp_dp_md.inp -270.165612978419233 OK ( 16.59 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/SE/regtest-3-4 (103 of 247) done in 79.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-gapw-1 CO.inp -110.24233125205005 OK ( 0.95 sec) CO_xastphh.inp -100.25171072119666 OK ( 2.13 sec) CO_xastphh_r.inp -90.51322995242452 OK ( 4.20 sec) CO_xastpfh.inp -79.09997117400330 OK ( 5.57 sec) CH3SH_xastpfh_overlap.inp -430.51912534155213 OK ( 40.60 sec) CH3SH_xastpfh_list.inp -430.51907934798328 OK ( 11.56 sec) c8_pmix_gapw_all.inp -302.63376739633406 OK ( 14.55 sec) c8_pmix_gapw_all_xashh.inp -297.77088288766123 OK ( 10.77 sec) c8_broy_gapw_all.inp -303.76231051467533 OK ( 3.04 sec) c8_broy_gapw_all_xashh.inp -296.95066303780197 OK ( 27.48 sec) CO_xastpfh_gsot.inp -79.09997113686647 OK ( 7.44 sec) CO_xastpflex.inp -104.77564814885970 OK ( 23.16 sec) CO_xastpflex_c0.3l0.7.inp -96.35031888368900 OK ( 3.52 sec) CO_xastpflex_c0.3.inp -96.24333752602826 OK ( 3.54 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-gapw-1 (93 of 247) done in 170.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-dft-vdw-corr-2 (118 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-ot-2 N3-1.inp -29.59821176173586 OK ( 0.71 sec) N3-2.inp -29.65932125330426 OK ( 3.12 sec) N3-3.inp -29.49104040646029 OK ( 3.58 sec) N3-4.inp -29.21393266863266 OK ( 3.73 sec) N3-5.inp -29.50636857437383 OK ( 6.72 sec) N3-6.inp -29.47155900753378 OK ( 3.79 sec) N3-7.inp -29.34245996486466 OK ( 4.61 sec) N3-8.inp -27.49588880558348 OK ( 3.07 sec) N3-9.inp -29.51855558422746 OK ( 2.63 sec) N3-10.inp -29.76885496572858 OK ( 1.97 sec) H2O-sic-ad-1.inp -16.09479367270069 OK ( 1.05 sec) H2O-sic-ad-2.inp -16.19211475612121 OK ( 1.34 sec) H-1.inp -0.48747822927140 OK ( 0.60 sec) H-2.inp -0.48747588716604 OK ( 0.54 sec) H2O-1.inp -15.42239209734337 OK ( 0.54 sec) H2O.inp -17.16150637178119 OK ( 2.42 sec) H2O-dist-1.inp -34.28553811387586 OK ( 1.11 sec) H2O-dist-2.inp -34.28553811387586 OK ( 1.09 sec) H2O-dist-3.inp -34.28553811387586 OK ( 1.19 sec) H2O-dist-4.inp -34.28553811387586 OK ( 1.15 sec) H2O-dist-8.inp -33.47012389900129 OK ( 0.43 sec) H2_trip.inp -0.71619563505472 OK ( 1.20 sec) C-sic-1.inp -5.25260234791276 OK ( 2.55 sec) C-sic-2.inp -5.28420620593518 OK ( 1.79 sec) C_ot.inp -5.33746454516253 OK ( 0.86 sec) C_fermi.inp -5.34109284627944 OK ( 0.77 sec) Al_fermi.inp -8.17296838750618 OK ( 4.00 sec) H2O-plan-2.inp - OK ( 2.62 sec) H2O-plan-3.inp - OK ( 3.04 sec) H2O-broy.inp -15.92280592861545 OK ( 1.02 sec) H2O-dist-17.inp -33.47012389900129 OK ( 0.41 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-ot-2 (100 of 247) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-sparsity (119 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931218 OK ( 6.97 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832470 OK ( 8.20 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710761741 OK ( 1.73 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850055909 OK ( 1.65 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290239776 OK ( 0.62 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605729735 OK ( 3.15 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854821465 OK ( 1.42 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835154 OK ( 8.53 sec) CH_GV09_1.0.inp -4.43307760722430 OK ( 13.52 sec) H2O_GV09_1.0.inp -13.36025091212360 OK ( 16.17 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-hole-funct (107 of 247) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-admm-2 (120 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-almo-1 almo-x.inp -137.653122944336587 OK ( 5.64 sec) almo-guess.inp -137.653042893416284 OK ( 14.00 sec) almo-scf.inp -137.652214083887714 OK ( 14.95 sec) almo-d.inp -85.963944793617088 OK ( 25.18 sec) almo-fullx.inp -137.653899517584364 OK ( 7.24 sec) almo-fullx-then-scf.inp -137.653043387705964 OK ( 11.04 sec) almo-then-wannier.inp -137.653091046048388 OK ( 7.29 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-almo-1 (101 of 247) done in 91.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-double-hybrid-2 (121 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/SE/regtest-2-1 (117 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 1.72 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818486 OK ( 3.82 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106016 OK ( 3.58 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 2.46 sec) multipole_dipole.dbg_f_real.inp -0.386351982869722 OK ( 0.82 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345726 OK ( 4.41 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 3.15 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 3.72 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621473 OK ( 6.00 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.82 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.47 sec) multipole_ch_dip.dbg_st.inp 0.0000000140 OK ( 3.21 sec) multipole_ch_dip_qu.dbg_st.inp 0.0000000363 OK ( 2.20 sec) multipole_ch_qu.dbg_st.inp 0.0000000514 OK ( 1.95 sec) multipole_charge.dbg_st.inp 0.0000000017 OK ( 0.53 sec) multipole_dip_qu.dbg_st.inp 0.0000000326 OK ( 2.20 sec) multipole_dipole.dbg_st.inp 0.0000000107 OK ( 3.20 sec) multipole_quadrupole.dbg_st.inp 0.0000000579 OK ( 3.90 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 2.18 sec) water_charge_array.inp -0.396436748361E-03 OK ( 2.06 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 1.93 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 1.75 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 2.54 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 2.44 sec) argon_atprop.inp -0.211229963864E+00 OK ( 6.44 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 2.96 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 7.83 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 2.63 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-1-4 (102 of 247) done in 100.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985508768 OK ( 7.80 sec) H2O_DSD-BLYP.inp -76.311305833143138 OK ( 7.91 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-double-hybrid-2 (121 of 247) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-dm-ls-scf-1 (123 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 0.80 sec) H2O-32-dftb-ls-8.inp -65.156509052448342 OK ( 0.81 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112366 OK ( 0.61 sec) H2_curvy-1.inp -27.808687287777069 OK ( 3.94 sec) H2_curvy-2.inp -27.808687287777069 OK ( 11.09 sec) H2_curvy-3.inp -27.808687287777069 OK ( 4.07 sec) H2O-chebyshev-01.inp -32.574187281046818 OK ( 2.20 sec) H2O-ewindow-01.inp -17.178459065016831 OK ( 11.53 sec) H2O-dft-ecube.inp -51.496123150108957 OK ( 7.88 sec) H2O-dipole.inp 0.48621123 OK ( 5.92 sec) H2O-restart-write.inp -51.496123150108957 OK ( 5.78 sec) H2O-restart-read.inp -51.496123419141625 OK ( 2.55 sec) H2O-restart-read-curvy.inp -51.496124074418276 OK ( 3.52 sec) H2O-curvy-prop.inp -17.163926787927860 OK ( 6.15 sec) H2O-dftb-tc2-1.inp -65.156509348969877 OK ( 0.66 sec) H2O-dftb-tc2-2.inp -65.156509348964875 OK ( 0.69 sec) ch4_DIIS-TRS4.inp -7.995026750654121 OK ( 1.49 sec) cho_DIIS-TRS4.inp -22.137028020221507 OK ( 2.37 sec) C_TRS4.inp -5.308502304662755 OK ( 8.98 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-dm-ls-scf-3 (106 of 247) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-admm-dm (124 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/SE/regtest (122 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833323867 OK ( 13.88 sec) cu2cl6_m3_std.inp -169.43148291864583 OK ( 13.92 sec) cu2cl6_m1_clp6cud9.inp -183.98920658845370 OK ( 14.16 sec) cu2cl6_m3_clp6cud9.inp -183.76051966168365 OK ( 13.66 sec) o2.inp -31.67129696552362 OK ( 17.15 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-bs (110 of 247) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-md-extrap (125 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.06 sec) O2.inp -23.350344185743424 OK ( 4.27 sec) H2O-3.inp -23.374149178307533 OK ( 14.63 sec) N3-rp_colvar.inp -270.215634431174863 OK ( 14.73 sec) Periclase.inp -44.998481897029478 OK ( 5.19 sec) Periclase_2.inp -42.823082240191980 OK ( 11.39 sec) H2O-MNDO-KDSOd.inp -351.37908064005399 OK ( 5.14 sec) LM-KSDO.inp -5270.28169316254935 OK ( 7.12 sec) LM-KSDO-D.inp -5270.37710158089885 OK ( 11.33 sec) SiO2.inp -2190.75485637718020 OK ( 14.26 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/SE/regtest-3-2 (109 of 247) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-double-hybrid-3 (126 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641297720 OK ( 15.70 sec) Si_bulk8-2.inp -31.297821641297720 OK ( 15.71 sec) Si_bulk8-3.inp -31.297821641300889 OK ( 15.41 sec) Si_bulk8-4.inp -31.297821641286433 OK ( 15.52 sec) Si_bulk8-5.inp -31.297821639794368 OK ( 15.91 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-dft-filtermat (111 of 247) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-ps-implicit-2-3 (127 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 4.28 sec) MC_QS_restart.inp -51.34909000 OK ( 5.46 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 3.94 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 3.97 sec) GEMC_swap_box1.inp 0.55872200 OK ( 6.32 sec) canonical.inp 0.55333815 OK ( 0.24 sec) canonical_bias.inp 0.38566238 OK ( 0.82 sec) virial.inp -.723498E+03 OK ( 1.42 sec) hmc.inp -2.49775342 OK ( 19.57 sec) MC_QS_cluster.inp -123.50714373337368 OK ( 48.71 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/MC/regtest (108 of 247) done in 102.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-gpw-2-2 (128 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.21 sec) H2OandI-dangchang.inp -0.264972264736E+01 OK ( 24.36 sec) deca_cg.inp -0.710872118265618 OK ( 0.60 sec) deca_sc.inp -0.252779471272457 OK ( 1.08 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.11 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.18 sec) nacl_cg.inp -160.303854183954797 OK ( 3.14 sec) nacl_sc.inp -160.303854183864075 OK ( 6.28 sec) quartz_cg.inp 0.110910625643E+02 OK ( 16.69 sec) quartz_sc.inp 0.110910625668E+02 OK ( 14.97 sec) flibe.inp -0.117512040363E+01 OK ( 0.33 sec) fli_small1.inp 1.310083443876858 OK ( 0.08 sec) fli_small2.inp -0.280532103030175 OK ( 0.08 sec) fli_small3.inp -0.204261021617205 OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-pol (114 of 247) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-epr-1 (129 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216396093 OK ( 6.99 sec) si8_broy_kry.inp -31.06534449823984 OK ( 10.62 sec) si8_broy_kry_r.inp -31.06537126804505 OK ( 20.89 sec) H2O-meta-mindisp.inp -0.171442928644E+02 OK ( 7.05 sec) H2O-meta-mindisp2.inp -0.171500041399E+02 OK ( 8.00 sec) si8_broy_lsd.inp -31.14863007675813 OK ( 12.65 sec) md-01.inp -0.116386167897E+01 OK ( 13.36 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-gpw-7 (113 of 247) done in 85.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 1.59 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 4.35 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 3.69 sec) o2-gapw-uks-1.inp 0.754484E+03 OK ( 10.30 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 1.33 sec) c2h2_list-1.inp 0.287950E+03 OK ( 5.44 sec) no_list-1.inp 0.111932E+04 OK ( 8.61 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 7.39 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 10.62 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 4.55 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 2.64 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 3.98 sec) o2-gapw-uks-restart-1.inp 0.754484E+03 OK ( 10.88 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-nmr-4 (112 of 247) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-4 (130 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-3 (131 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587663 OK ( 2.13 sec) Ar-ref-2.inp -42.09263109461519 OK ( 2.50 sec) Ar-ref-3.inp -42.11488990470016 OK ( 11.16 sec) Ar-ref-4.inp -42.28547136845752 OK ( 13.90 sec) Ar-ref-5.inp -42.11488990470016 OK ( 4.49 sec) Ar-ref-6.inp -42.28547136845754 OK ( 5.50 sec) Ar-ref-7.inp -42.28547136845754 OK ( 5.35 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-sparsity (119 of 247) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-hybrid-3 (132 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 1.52 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 1.59 sec) JAC_distr.inp -0.123353543684E+03 OK ( 18.36 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.49 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.20 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 1.89 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.98 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 7.83 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 1.29 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.43 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.18 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 1.26 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 1.17 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 1.28 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 1.53 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 1.63 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 1.60 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 1.60 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 1.65 sec) cubane_15.inp 0.1143720633 OK ( 0.96 sec) cubane_0.inp 0.1143720633 OK ( 0.96 sec) cf_genpot_debug.inp - OK ( 0.48 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 2.74 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 1.67 sec) argon_ext.inp 0.184419373617E-01 OK ( 1.60 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.22 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.23 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.21 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.74 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.69 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.52 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.54 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.51 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-6 (115 of 247) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-excl-R (133 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523320580 OK ( 7.74 sec) CH3_B2PLYP_allelec.inp -39.834792818663495 OK ( 19.83 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-double-hybrid-3 (126 of 247) done in 30.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797546 OK ( 12.30 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672461 OK ( 13.58 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209011 OK ( 14.39 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230253 OK ( 2.77 sec) Ar_neumann.inp -21.07453252008566 OK ( 24.43 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-ps-implicit-1-2 (116 of 247) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-excl-G (135 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QMMM/QS/regtest-3 (134 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246289271 OK ( 10.15 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080372851 OK ( 11.86 sec) CH3-BP-CAUCHY.inp -7.36936246289271 OK ( 10.42 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080372850 OK ( 12.12 sec) CH4-BP-MO_DIAG.inp -8.07859057522434 OK ( 6.49 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522435 OK ( 6.34 sec) CH4-BP-NONE.inp -8.07630758920137 OK ( 6.16 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-admm-2 (120 of 247) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/ATOM/regtest-2 (136 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245524875 OK ( 12.19 sec) CH3-BP-NONE_DM.inp -7.36784986949229 OK ( 10.62 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787150447 OK ( 12.09 sec) CH4-BP-NONE_DM.inp -8.07630758920154 OK ( 6.25 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364429 OK ( 6.98 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448824592 OK ( 5.56 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554813 OK ( 7.75 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-admm-dm (124 of 247) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-lrigpw (137 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-md-extrap extrap-1.inp -34.29743948288447 OK ( 2.33 sec) extrap-2.inp -34.29743973262727 OK ( 2.80 sec) extrap-3.inp -34.29743973259224 OK ( 2.57 sec) extrap-4.inp -23.96814208874570 OK ( 2.90 sec) extrap-5.inp -34.29743973259224 OK ( 2.63 sec) extrap-6.inp -34.29743996643141 OK ( 2.49 sec) extrap-7.inp -24.76644638274710 OK ( 2.95 sec) extrap-8.inp -34.29743818524957 OK ( 2.22 sec) extrap-9.inp -34.29743969070998 OK ( 2.96 sec) extrap-10.inp -34.29743973259224 OK ( 2.54 sec) extrap-1-far.inp -34.03789137521021 OK ( 2.32 sec) extrap-2-far.inp -34.03789135561563 OK ( 2.14 sec) extrap-3-far.inp -34.03789135566727 OK ( 2.19 sec) extrap-4-far.inp -34.03789135567885 OK ( 2.32 sec) extrap-5-far.inp -34.03789135566727 OK ( 2.23 sec) extrap-6-far.inp -34.03789123925031 OK ( 2.29 sec) extrap-7-far.inp -34.03789133026788 OK ( 2.61 sec) extrap-8-far.inp -34.03789135566645 OK ( 2.31 sec) extrap-9-far.inp -34.03789156693588 OK ( 3.00 sec) extrap-10-far.inp -34.03789135566727 OK ( 2.26 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-md-extrap (125 of 247) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-lrigpw-2 (138 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134795 OK ( 43.08 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400041288 OK ( 19.21 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-ps-implicit-2-3 (127 of 247) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-admm-3 (139 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055041135 OK ( 2.59 sec) H2-big-2.inp -27.808422055528240 OK ( 2.55 sec) H2-big-3.inp -27.808586398678841 OK ( 2.56 sec) H2-big-4.inp -27.808505168773866 OK ( 2.54 sec) H2-big-5.inp -18.233645147453643 OK ( 1.14 sec) H2-big-6.inp -18.233645147453643 OK ( 0.92 sec) H2-big-7.inp -27.808422055041135 OK ( 4.89 sec) H2-big-8.inp -27.808422055041135 OK ( 4.21 sec) H2-big-9.inp -27.808395635731468 OK ( 2.63 sec) H2-big-10.inp -27.861568808497978 OK ( 10.78 sec) H2-big-11.inp -27.861591199253908 OK ( 20.68 sec) H2-big-12.inp -27.808422055041135 OK ( 2.70 sec) H2O-32-se-ls-2.inp -91.844809918117349 OK ( 2.46 sec) H2-big-nimages.inp -27.808422055041145 OK ( 2.68 sec) H2O-32-dftb-ls-2.inp -32.574187281046818 OK ( 0.63 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537354 OK ( 2.27 sec) H2O-32-dftb-ls-3.inp -65.156508566365318 OK ( 0.63 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-dm-ls-scf-1 (123 of 247) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-cdft-3 (140 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 3.15 sec) dftd3_t5.inp -0.00012095226817 OK ( 3.11 sec) dftd3_t6.inp -84.2986351038 OK ( 6.24 sec) dftd3_t7.inp -84.2986244998 OK ( 6.51 sec) dftd3_t8.inp -0.00115782786021 OK ( 9.61 sec) dftd3_t9.inp -0.00115772641844 OK ( 3.58 sec) dftd3_t10.inp -0.00117296325816 OK ( 3.48 sec) dftd3_t11.inp -84.2986400085 OK ( 6.67 sec) dftd3_t12.inp -0.00117296325816 OK ( 3.75 sec) dftd3_t13.inp -0.00045037056834 OK ( 1.00 sec) dftd3_t14.inp -0.00022349123009 OK ( 0.98 sec) argon-vdW-DF1.inp -85.01056741077608 OK ( 1.82 sec) argon-vdW-DF2.inp -85.17259771466479 OK ( 1.91 sec) argon-vdW-DF-cx.inp -84.51209337687463 OK ( 1.83 sec) argon-vdW-DF1-C09.inp -84.47124087399082 OK ( 1.72 sec) argon-vdW-DF-optB88.inp -84.80655410403897 OK ( 3.35 sec) argon-vdW-DF-optPBE.inp -84.80939078848493 OK ( 3.53 sec) argon-vdW-DF2-b86r.inp -84.59933848151860 OK ( 1.82 sec) argon-vdW-DF-cx0p.inp -42.28866253952495 OK ( 25.52 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-dft-vdw-corr-2 (118 of 247) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-gw-cubic (141 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273364 OK ( 0.17 sec) c2h4.inp -311.78373390456750 OK ( 0.17 sec) ch2o.inp -475.58698781898664 OK ( 0.26 sec) ch4.inp -180.05471494670979 OK ( 0.15 sec) ch4-restart.inp -180.05471494670988 OK ( 0.10 sec) h2o.inp -348.56201315272017 OK ( 0.51 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.81 sec) h2op.inp -325.35457974557698 OK ( 0.28 sec) hcn.inp -346.49686119222827 OK ( 0.18 sec) hf.inp -499.98506659307861 OK ( 0.53 sec) nh4.inp -256.98965446201584 OK ( 0.32 sec) st.inp -2068.33296097919219 OK ( 1.27 sec) ch4-ot.inp -180.05385433112909 OK ( 0.62 sec) h2o_lsd-ot.inp -348.56201309940190 OK ( 10.77 sec) O-ROKS.inp -316.09951999999998 OK ( 0.09 sec) O2-ROKS.inp -641.56947944509795 OK ( 0.73 sec) NO2-ROKS.inp -746.41195758854076 OK ( 0.63 sec) hf_z.inp -499.28113628477752 OK ( 0.57 sec) h2o_meta.inp -0.127588615393E+02 OK ( 6.03 sec) H2O-PDDG.inp -327.87747718063764 OK ( 0.16 sec) b2h6_pm6.inp -191.26932146375466 OK ( 0.55 sec) ch2o_pm6.inp -440.23051289700760 OK ( 0.49 sec) hcn_pm6.inp -314.52868313880822 OK ( 0.46 sec) md.inp -233.396761017515018 OK ( 3.65 sec) O2-ROKS-PM6.inp -580.14588779285589 OK ( 0.79 sec) hcl.inp -279.22122951626670 OK ( 11.47 sec) hcl_ot.inp -279.22471953342443 OK ( 26.95 sec) hcl_z.inp -279.21403016786411 OK ( 10.72 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/SE/regtest-2-1 (117 of 247) done in 100.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-double-hybrid-1 (142 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674841394 OK ( 7.73 sec) H2O-meta.inp -17.16168353864566 OK ( 7.80 sec) H2O-meta_res0.inp -17.16173774136353 OK ( 3.41 sec) H2O-meta_res1.inp -17.16200759021189 OK ( 1.97 sec) H2O-meta_res2.inp -17.16019189138903 OK ( 4.86 sec) H2O-meta_res3.inp -17.16211383661779 OK ( 4.74 sec) H2O-tpss.inp -34.47564039699694 OK ( 3.35 sec) H2O-tpss_new.inp -34.47564039699694 OK ( 3.06 sec) farming.inp - OK ( 5.89 sec) H2O-meta_coord.inp -0.171568202244E+02 OK ( 8.11 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 4.38 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 4.66 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-gpw-2-2 (128 of 247) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-mp2-4 (143 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.18 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.35 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.22 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.44 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.20 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.35 sec) al2o3.inp -0.281494799779E+03 OK ( 0.96 sec) al2o3-res.inp -0.281518554272E+03 OK ( 2.54 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.56 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.58 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.69 sec) nh3_dist_npt.inp -0.612567549413E+00 OK ( 0.79 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.38 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.44 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.46 sec) cu_eam_3.inp -0.089118611086518 OK ( 3.32 sec) NaCl.inp -0.754271873807E+02 OK ( 0.79 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.64 sec) water_2_TS.inp -0.0007023080 OK ( 5.27 sec) water_2_TS_CG.inp -0.0034700359 OK ( 12.49 sec) argon.inp -0.0001787063 OK ( 2.25 sec) 2d_pot.inp -0.3565466437 OK ( 0.17 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.65 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.66 sec) ace_ala_nme-amber.inp -0.1257394724 OK ( 0.67 sec) agpt.inp -0.292077327941E+01 OK ( 1.64 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.28 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.07 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.07 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-3 (131 of 247) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-sym-3 (144 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/SE/regtest H2O-MNDO.inp -351.41062851273364 OK ( 0.13 sec) c2h4.inp -311.78373390456750 OK ( 0.14 sec) ch2o.inp -475.58698781898704 OK ( 0.26 sec) ch4.inp -180.05471494670979 OK ( 0.17 sec) ch4-restart.inp -180.05471494670988 OK ( 0.12 sec) h2o.inp -348.56201315272011 OK ( 0.47 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.78 sec) h2op.inp -325.35457974557698 OK ( 0.24 sec) hcn.inp -346.49686119222827 OK ( 0.15 sec) hf.inp -499.98506659307861 OK ( 0.52 sec) nh4.inp -256.98965446201538 OK ( 0.29 sec) st.inp -2068.33296096891036 OK ( 1.25 sec) ch4-ot.inp -180.05385433112909 OK ( 0.61 sec) h2o_lsd-ot.inp -348.56201309940195 OK ( 11.25 sec) O-ROKS.inp -316.09951999999998 OK ( 0.10 sec) O2-ROKS.inp -641.56947944509909 OK ( 0.72 sec) NO2-ROKS.inp -746.41195754911416 OK ( 0.66 sec) c2h4_rm1.inp -306.76506723638983 OK ( 0.18 sec) h2op_2.inp -329.25843417624571 OK ( 1.91 sec) h2po4.inp -2630.34613336749817 OK ( 6.25 sec) geom.inp -5484.98115383714867 OK ( 8.32 sec) b2h6_pm6.inp -191.26932146375458 OK ( 0.51 sec) ch2o_pm6.inp -440.23051289700845 OK ( 0.47 sec) hcn_pm6.inp -314.52868313880879 OK ( 0.46 sec) H2O-MNDOD.inp -351.41062850631823 OK ( 0.65 sec) hcl.inp -277.98253318495546 OK ( 0.29 sec) brcl.inp -421.70439235613463 OK ( 0.43 sec) sih_x.inp -96.26092844300446 OK ( 0.30 sec) sih_y.inp -96.26092844300442 OK ( 0.28 sec) tio.inp -349.24954119989451 OK ( 0.40 sec) tio_noheader.inp -349.24954119989451 OK ( 0.34 sec) H2O-MNDO-si.inp -351.41062850810107 OK ( 0.15 sec) H2O-MNDO-si-nc.inp -351.41062851273364 OK ( 0.14 sec) h2o_gks.inp -312.50238362395925 OK ( 0.15 sec) h2o_gks_p.inp -312.50255232278488 OK ( 2.27 sec) h2o_gks_e.inp -312.28506268669872 OK ( 2.36 sec) ice-ewald-mol.inp -2502.02061965270241 OK ( 0.75 sec) ice-ewald-nomol.inp -2502.02061965270150 OK ( 0.75 sec) ice-ewald-r_cut.inp -2502.01852258319195 OK ( 0.68 sec) dimer_atprop.inp -697.08211512089792 OK ( 2.17 sec) h2o_vib.inp 1922.908914 OK ( 5.02 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/SE/regtest (122 of 247) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-gpw-6-4 (145 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223429 OK ( 9.11 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401879 OK ( 4.18 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312712 OK ( 4.14 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702210 OK ( 11.31 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245557681 OK ( 3.47 sec) Li-hybrid-MCY3.inp -7.46323602712955 OK ( 15.96 sec) Ne-hybrid-MCY3.inp -128.86159937475776 OK ( 5.17 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-hybrid-3 (132 of 247) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/LIBTEST (146 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.39 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 1.34 sec) nh3-meta-ref.inp - OK ( 0.79 sec) nh3-meta-ref2.inp - OK ( 0.25 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 1.35 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 1.34 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 1.32 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 1.34 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 1.25 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 1.37 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 0.96 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.17 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.39 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.38 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.40 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.39 sec) H2O-restraint_3x3.inp 0.769155421056E-03 OK ( 0.15 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.41 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.41 sec) loop.inp -0.110975214201E+01 OK ( 0.68 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.50 sec) cyhex.inp 0.334467445119E-01 OK ( 0.55 sec) cycbut.inp 0.146699955633E+00 OK ( 0.54 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.23 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.25 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.22 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.25 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.23 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.19 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.37 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.26 sec) acn_respa.inp -0.161228239673E+00 OK ( 1.02 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.32 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 1.10 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.44 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.32 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.30 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 1.23 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 1.21 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.30 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.31 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 1.28 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 1.39 sec) nh3-meta-walks_1r.inp 0.955868401521E-02 OK ( 1.41 sec) nh3-meta-walks_2r.inp 0.146633526504E-01 OK ( 1.25 sec) H2O-meta-combine.inp 0.104312613924E-02 OK ( 0.34 sec) lewis.inp -25.423499443424980 OK ( 0.89 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-4 (130 of 247) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-5-vib (147 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 12.18 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 17.14 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 15.99 sec) NO2-EPR-keys-1.inp -0.137161E-02 OK ( 10.78 sec) H2Om.inp -75.90112324269238 OK ( 12.80 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-epr-1 (129 of 247) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-hfx-stress (148 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.29 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 ( 0.28 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.29 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 ( 0.28 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.32 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-excl-R (133 of 247) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-admm-1 (149 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.25 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 ( 0.25 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.26 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-excl-G (135 of 247) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-sym-4 (150 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.36 sec) He_1.inp -1.399307796698 OK ( 0.06 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 ( 0.06 sec) He_5.inp -1.408879880907 OK ( 0.07 sec) F_1.inp -24.171954774816 OK ( 0.15 sec) F_2.inp -24.171954774816 OK ( 0.15 sec) F_3.inp -24.171954774816 OK ( 0.15 sec) F_4.inp -23.517790822115 OK ( 0.12 sec) F_5.inp -23.437623684262 OK ( 0.10 sec) U.inp -25598.253318868781 OK ( 8.80 sec) Ru.inp -15.9518066199 OK ( 3.44 sec) Ru_basis.inp -15.951806619855 OK ( 0.12 sec) Ru_conf.inp -15.9897774741 OK ( 6.42 sec) atom_1.inp -0.462506882641 OK ( 0.11 sec) atom_2.inp -0.356859139125 OK ( 0.10 sec) atom_3.inp -0.462506882641 OK ( 0.11 sec) atom_4.inp -0.146531730136 OK ( 0.11 sec) atom_5.inp -0.462506882641 OK ( 0.11 sec) atom_c1.inp -0.460470116001 OK ( 0.06 sec) atom_c2.inp -0.348633649362 OK ( 0.07 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 -24.243036046109 OK ( 0.40 sec) slater_3.inp -2.838751324071 OK ( 0.04 sec) slater_4.inp 8.063992740899 OK ( 0.07 sec) slater_5.inp 109583.1142107928 OK ( 0.08 sec) slater_6.inp 3762956.0616000220 OK ( 0.21 sec) slater_7.inp -2.8616551247 OK ( 1.18 sec) slater_8.inp -0.1875976021 OK ( 0.10 sec) slater_9.inp -525.7615443522 OK ( 0.42 sec) slater_10.inp -2.841058209720 OK ( 0.04 sec) Hg.inp -19601.624766751062 OK ( 4.11 sec) C.inp -37.799871796427 OK ( 0.32 sec) C_ADMM.inp -37.758721798836 OK ( 0.30 sec) C_tpss.inp -37.801438870459 OK ( 0.46 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/ATOM/regtest-2 (136 of 247) done in 57.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155342009121416 OK ( 13.07 sec) H2O_B2PLYP.inp -76.294872753305597 OK ( 7.48 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-double-hybrid-1 (142 of 247) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-sym-2 (151 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-gapw-3 (152 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166135154 OK ( 1.62 sec) C4H10-qmmm-gauss-1.inp -27.99615935895863 OK ( 1.05 sec) C4H10-qmmm-gauss-2.inp -14.5644203759 OK ( 1.33 sec) C4H10-qmmm-gauss-3.inp -16.28646466218864 OK ( 2.38 sec) C4H10-qmmm-gauss-4.inp -14.20640099629948 OK ( 2.39 sec) C4H10-qmmm-gauss-5.inp -14.20640099629949 OK ( 2.38 sec) C4H10-qmmm-gauss-6.inp -14.20640099629962 OK ( 2.44 sec) C4H10-qmmm-gauss-7.inp -14.93841856898774 OK ( 2.33 sec) C4H10-qmmm-gauss-9.inp -14.5593809075 OK ( 1.34 sec) C4H10-qmmm-gauss-10.inp -58.7819435512 OK ( 1.50 sec) C4H10-qmmm-gauss-11.inp -69.4186451941 OK ( 3.17 sec) C11H24-qmmm-gauss-0.inp -27.4305594837 OK ( 3.14 sec) sio2-qmmm-gauss-1.inp -487.25602647620701 OK ( 2.88 sec) sio2-qmmm-gauss-2.inp -487.31898447629754 OK ( 2.83 sec) sio2-qmmm-gauss-3.inp -488.02714101493734 OK ( 1.61 sec) constr.inp -28.2314151412 OK ( 6.26 sec) C4H10-qmmm-gauss-12.inp -14.20640099629961 OK ( 2.33 sec) constr_hb_mm.inp -30.72831524242603 OK ( 4.44 sec) constr_hb_qm.inp -30.55019251857213 OK ( 4.40 sec) water_3_dist.inp -0.171314409831E+02 OK ( 1.92 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QMMM/QS/regtest-3 (134 of 247) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-sym-5 (153 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557463640 OK ( 15.39 sec) H2O_ADMM_MP2.inp -17.098151921445460 OK ( 17.77 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-mp2-4 (143 of 247) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-ri-laplace-mp2 (154 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-cdft-3 HeH-noconstraint.inp -3.01067446615058 OK ( 3.25 sec) HeH-cdft-state-1.inp 0.048406444539 OK ( 4.26 sec) HeH-cdft-state-2.inp 1.819391902441 OK ( 4.67 sec) HeH-mixed-cdft-1.inp 509.054275707646 OK ( 0.89 sec) HeH-mixed-cdft-2.inp 509.054275707646 OK ( 0.87 sec) HeH-mixed-cdft-3.inp 544.950180204579 OK ( 0.89 sec) HeH-mixed-cdft-11.inp 616.641603573147 OK ( 0.91 sec) HeH-mixed-cdft-4.inp -2.432588089626466 OK ( 1.23 sec) HeH-mixed-cdft-5.inp -2.432588089626466 OK ( 1.23 sec) HeH-mixed-cdft-6.inp -2.438344396867016 OK ( 4.28 sec) HeH-mixed-cdft-7.inp -2.438344396867016 OK ( 4.24 sec) HeH-mixed-cdft-12.inp -2.84548287253426 OK ( 0.94 sec) HeH-mixed-cdft-8.inp 509.054275707646 OK ( 1.36 sec) HeH-mixed-cdft-9.inp -2.432588089626468 OK ( 1.73 sec) HeH-mixed-cdft-10.inp -2.438344396867004 OK ( 6.25 sec) HeH-mixed-cdft-13.inp -2.84548287253426 OK ( 1.26 sec) HeH-mixed-cdft-14.inp -2.432588089626469 OK ( 1.85 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-cdft-3 (140 of 247) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-pexsi (155 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198121 OK ( 7.10 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522434 OK ( 6.35 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105474 OK ( 6.88 sec) CH4-BP-CAUCHY.inp -8.07859057522434 OK ( 6.39 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105474 OK ( 7.06 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554813 OK ( 8.21 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003346858 OK ( 8.07 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-admm-3 (139 of 247) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-sym-1 (156 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.10 sec) c_27_CdSb.inp - OK ( 0.10 sec) c_27_Cementite.inp - OK ( 0.14 sec) c_27_CNCl.inp - OK ( 0.11 sec) c_27_Co2Si.inp - OK ( 0.14 sec) c_27_CrB.inp - OK ( 0.11 sec) c_27_Cu3Sb.inp - OK ( 0.12 sec) c_27_CuSbS2.inp - OK ( 0.16 sec) c_27_CuTe.inp - OK ( 0.09 sec) c_27_Fe2C.inp - OK ( 0.09 sec) c_27_FeB.inp - OK ( 0.11 sec) c_27_FeS2.inp - OK ( 0.12 sec) c_27_Ga3Pt5.inp - OK ( 0.12 sec) c_27_GeS.inp - OK ( 0.09 sec) c_27_gPu.inp - OK ( 0.09 sec) c_27_HgCl2.inp - OK ( 0.11 sec) c_27_I2.inp - OK ( 0.08 sec) c_27_KCNS.inp - OK ( 0.14 sec) c_27_MgB2C2.inp - OK ( 0.21 sec) c_27_MgB4.inp - OK ( 0.13 sec) c_27_MnP.inp - OK ( 0.12 sec) c_27_MoPt2.inp - OK ( 0.11 sec) c_27_PbCl2.inp - OK ( 0.10 sec) c_27_PtSn4.inp - OK ( 0.11 sec) c_27_ReSi2.inp - OK ( 0.10 sec) c_27_Sb2O3.inp - OK ( 0.13 sec) c_27_Sb2S3.inp - OK ( 0.13 sec) c_27_sGa.inp - OK ( 0.08 sec) c_27_SnS.inp - OK ( 0.10 sec) c_27_SSi2.inp - OK ( 0.11 sec) c_27_TiO2.inp - OK ( 0.15 sec) c_27_TiS2.inp - OK ( 0.11 sec) c_27_TlF.inp - OK ( 0.09 sec) c_28_aHg.inp - OK ( 0.08 sec) c_28_arsenic.inp - OK ( 0.07 sec) c_28_bPo.inp - OK ( 0.08 sec) c_28_CO.inp - OK ( 0.10 sec) c_28_corundum.inp - OK ( 0.12 sec) c_28_CoU.inp - OK ( 0.09 sec) c_28_CuPt.inp - OK ( 0.10 sec) c_28_Ga4Ni.inp - OK ( 0.13 sec) c_28_NH3.inp - OK ( 0.11 sec) c_28_NiSSb.inp - OK ( 0.14 sec) c_29_Al12W.inp - OK ( 0.14 sec) c_29_aN2.inp - OK ( 0.08 sec) c_29_BC8.inp - OK ( 0.10 sec) c_29_bixbyite.inp - OK ( 0.26 sec) c_29_SC16.inp - OK ( 0.13 sec) c_29_skutterudite.inp - OK ( 0.14 sec) c_2_aPu.inp - OK ( 0.12 sec) c_2_Cf.inp - OK ( 0.08 sec) c_2_P2I4.inp - OK ( 0.09 sec) c_31_aMn.inp - OK ( 0.20 sec) c_31_AsCu3S4.inp - OK ( 0.16 sec) c_31_C3Pu2.inp - OK ( 0.16 sec) c_31_cl16.inp - OK ( 0.09 sec) c_31_Cu5Zn8.inp - OK ( 0.16 sec) c_31_Fe4C.inp - OK ( 0.10 sec) c_31_MgAgAs.inp - OK ( 0.17 sec) c_31_MgSnCu4.inp - OK ( 0.15 sec) c_31_SiF4.inp - OK ( 0.08 sec) c_31_sulvanite.inp - OK ( 0.12 sec) c_31_zincblende.inp - OK ( 0.12 sec) c_32_Ag2O.inp - OK ( 0.12 sec) c_32_aPo.inp - OK ( 0.09 sec) c_32_aReO3.inp - OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-sym-3 (144 of 247) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-rpa-cubic-scaling (157 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.25 sec) wat_freq_norot.inp 1736.710173 OK ( 0.25 sec) wat_freq_freeze.inp -37.593284 OK ( 0.18 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 ( 0.60 sec) N3dye_geoopt.inp 0.5616272352 OK ( 23.81 sec) N3dye_vib_bfgs.inp 1503.828375 OK ( 4.64 sec) N3dye_vib_bfgs2.inp 1721.151829 OK ( 1.79 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.86 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.74 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.44 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 1.74 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.47 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-5-vib (147 of 247) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-cdft-4-3 (158 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664220 OK ( 3.28 sec) c8_broy.inp -43.77621008751694 OK ( 3.36 sec) c8_broy_gop.inp -44.22132785405568 OK ( 6.20 sec) c8_broy_gapw.inp -41.31719460954869 OK ( 5.99 sec) c8_broy_gapw_gop.inp -41.82739236902636 OK ( 12.46 sec) Ne_nlcc_md.inp -70.15254024270203 OK ( 8.52 sec) c8_broy_elpa.inp -43.77621008751694 OK ( 3.36 sec) Ne_GAPW_nlcc_md.inp -70.17028025545551 OK ( 7.81 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-gpw-6-4 (145 of 247) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-1-2 (159 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679E+00 OK ( 17.20 sec) ch3.inp 2.83902801E+01 OK ( 9.78 sec) ch4-admm.inp -7.10694480E+00 OK ( 15.27 sec) h2o.inp 1.26297506E+01 OK ( 5.92 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-hfx-stress (148 of 247) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-1-3 (160 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731284115 OK ( 12.11 sec) H2_tz2p_lri_diag.inp -1.05776908391145 OK ( 4.05 sec) H2_tz2p_lri_ot.inp -1.10263848157905 OK ( 4.05 sec) O2_opt_lribas.inp 0.0001055025 OK ( 4.67 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 4.98 sec) O2_debug_ints.inp - OK ( 5.10 sec) H2O_lri_stress.inp -17.14960221353794 OK ( 4.19 sec) H2O_lri_inv_autoselect.inp -17.14529622380484 OK ( 1.95 sec) H2O_lri_shg.inp -10.25090613732856 OK ( 3.44 sec) H2O_lri_molopt.inp -17.16068968660807 OK ( 14.76 sec) H2O_lri_ppl.inp 0.00096169 OK ( 12.94 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-lrigpw (137 of 247) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-rtp-2 (161 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/LIBTEST test_01.inp - OK ( 7.73 sec) test_02.inp - OK ( 1.87 sec) test_pw.inp - OK ( 0.29 sec) test_pw_02.inp - OK ( 0.07 sec) test_pw_03.inp - OK ( 0.04 sec) test_pw_04.inp - OK ( 1.46 sec) test_pw_05.inp - OK ( 0.04 sec) test_cp_fm_gemm_01.inp - OK ( 0.66 sec) test_cp_fm_gemm_02.inp - OK ( 0.30 sec) eig.inp - OK ( 0.06 sec) dbcsr_mm_blas.inp - OK ( 0.09 sec) dbcsr_multistack.inp - OK ( 0.20 sec) dbcsr_types.inp - OK ( 0.23 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.37 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.35 sec) dbcsr_blocks_03.inp 21561533688.640671 OK ( 0.32 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.34 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.30 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.23 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.25 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.25 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.23 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.23 sec) dbcsr_io_1.inp - OK ( 0.11 sec) dbcsr_order_N.inp 1910924.8949438382 OK ( 4.50 sec) test_eri_mme_accuracy.inp - OK ( 2.72 sec) test_eri_mme_accuracy_longrange.inp - OK ( 2.84 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 2.46 sec) test_eri_mme_performance.inp - OK ( 5.97 sec) test_minimax.inp - OK ( 1.26 sec) test_shg_integrals_01.inp - OK ( 3.69 sec) test_shg_integrals_02.inp - OK ( 1.62 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/LIBTEST (146 of 247) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-gpw-6-3 (162 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.10 sec) c_17_rutile.inp - OK ( 0.11 sec) c_17_sCrFe.inp - OK ( 0.32 sec) c_17_SeTl.inp - OK ( 0.11 sec) c_17_Si2U3.inp - OK ( 0.11 sec) c_17_SiU3.inp - OK ( 0.10 sec) c_17_TCC.inp - OK ( 0.10 sec) c_17_ThH2.inp - OK ( 0.10 sec) c_17_V4Zn5.inp - OK ( 0.13 sec) c_17_zircon.inp - OK ( 0.15 sec) c_1_AsKSe2.inp - OK ( 0.14 sec) c_1_FeS2.inp - OK ( 0.12 sec) c_21_bainite.inp - OK ( 0.10 sec) c_21_bquartz.inp - OK ( 0.11 sec) c_21_CrSi2.inp - OK ( 0.09 sec) c_21_Mg2Ni.inp - OK ( 0.12 sec) c_22_Al5C3N.inp - OK ( 0.15 sec) c_22_bgraphite.inp - OK ( 0.08 sec) c_22_BN.inp - OK ( 0.09 sec) c_22_moissanite4.inp - OK ( 0.10 sec) c_22_moissanite6.inp - OK ( 0.12 sec) c_22_wurzite.inp - OK ( 0.09 sec) c_23_calcite.inp - OK ( 0.13 sec) c_23_Fe2P.inp - OK ( 0.12 sec) c_23_KAgCN2.inp - OK ( 0.18 sec) c_24_aLa.inp - OK ( 0.09 sec) c_24_AlB4Mg.inp - OK ( 0.14 sec) c_24_AlCCr2.inp - OK ( 0.14 sec) c_24_AlN3Ti4.inp - OK ( 0.16 sec) c_24_AsTi.inp - OK ( 0.12 sec) c_24_BNk.inp - OK ( 0.10 sec) c_24_CaCu5.inp - OK ( 0.10 sec) c_24_CaIn2.inp - OK ( 0.09 sec) c_24_CMo.inp - OK ( 0.13 sec) c_24_CoSn.inp - OK ( 0.10 sec) c_24_Ctb.inp - OK ( 0.09 sec) c_24_Cu2Te.inp - OK ( 0.09 sec) c_24_CuS.inp - OK ( 0.12 sec) c_24_graphite.inp - OK ( 0.09 sec) c_24_hcpA3.inp - OK ( 0.08 sec) c_24_idealo.inp - OK ( 0.10 sec) c_24_InNi2.inp - OK ( 0.09 sec) c_24_lavesC14.inp - OK ( 0.10 sec) c_24_lavesC36.inp - OK ( 0.12 sec) c_24_Li3N.inp - OK ( 0.10 sec) c_24_LiBC.inp - OK ( 0.11 sec) c_24_londsalite.inp - OK ( 0.08 sec) c_24_MoS2.inp - OK ( 0.11 sec) c_24_Na3As.inp - OK ( 0.10 sec) c_24_Ni3Sn.inp - OK ( 0.11 sec) c_24_NiAs.inp - OK ( 0.11 sec) c_24_sHex.inp - OK ( 0.08 sec) c_24_tridymite.inp - OK ( 0.12 sec) c_24_W2B5.inp - OK ( 0.14 sec) c_25_AgAuSe.inp - OK ( 0.14 sec) c_25_AlPS4.inp - OK ( 0.13 sec) c_25_BaS3.inp - OK ( 0.11 sec) c_27_aIrV.inp - OK ( 0.10 sec) c_27_aNp.inp - OK ( 0.11 sec) c_27_aS.inp - OK ( 0.14 sec) c_27_aU.inp - OK ( 0.08 sec) c_27_bP.inp - OK ( 0.09 sec) c_27_C3Cr7.inp - OK ( 0.26 sec) c_27_CaCl2.inp - OK ( 0.10 sec) c_27_CaTiO3.inp - OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-sym-2 (151 of 247) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-15 (163 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920483380 OK ( 10.26 sec) RI_laplace_MP2_CH3.inp -7.261764758834915 OK ( 12.38 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732493411 OK ( 11.93 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-ri-laplace-mp2 (154 of 247) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-hybrid-2 (164 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-gw-cubic G0W0_H2O_PBE0.inp 16.66 OK ( 8.27 sec) G0W0_H2O_PBE_periodic.inp 16.42 OK ( 19.27 sec) G0W0_OH_PBE.inp 11.65 OK ( 14.51 sec) G0W0_kpoints_H2O.inp 15.20 OK ( 12.58 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 3.98 sec) G0W0_OH_PBE_svd.inp 11.65 OK ( 14.29 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-gw-cubic (141 of 247) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-dm-ls-scf-2 (165 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.31 sec) c_32_B6Cu.inp - OK ( 0.12 sec) c_32_BaHg11.inp - OK ( 0.17 sec) c_32_bcc.inp - OK ( 0.11 sec) c_32_bcristobalite.inp - OK ( 0.21 sec) c_32_Ca33Ge.inp - OK ( 0.19 sec) c_32_Ca7Ge.inp - OK ( 0.30 sec) c_32_causterite.inp - OK ( 0.23 sec) c_32_cferrite.inp - OK ( 0.68 sec) c_32_Cr23C6.inp - OK ( 0.57 sec) c_32_Cr3Si.inp - OK ( 0.11 sec) c_32_CsCl.inp - OK ( 0.10 sec) c_32_Cu2Mg.inp - OK ( 0.22 sec) c_32_Cu3Au.inp - OK ( 0.12 sec) c_32_diamond.inp - OK ( 0.17 sec) c_32_F3W3C.inp - OK ( 0.39 sec) c_32_fcc.inp - OK ( 0.15 sec) c_32_ferrite.inp - OK ( 0.26 sec) c_32_fluorite.inp - OK ( 0.27 sec) c_32_Ga4Ni3.inp - OK ( 0.30 sec) c_32_hausterite.inp - OK ( 0.24 sec) c_32_Heusler.inp - OK ( 0.41 sec) c_32_hferrite16.inp - OK ( 0.22 sec) c_32_hferrite54.inp - OK ( 0.29 sec) c_32_La2O3.inp - OK ( 0.17 sec) c_32_NaCl.inp - OK ( 0.29 sec) c_32_NbO.inp - OK ( 0.12 sec) c_32_NiTi2.inp - OK ( 0.25 sec) c_32_Pt3O4.inp - OK ( 0.14 sec) c_32_Sb2Tl7.inp - OK ( 0.19 sec) c_32_Si34.inp - OK ( 0.28 sec) c_32_Si46.inp - OK ( 0.21 sec) c_32_spinel.inp - OK ( 0.28 sec) c_32_UB12.inp - OK ( 0.25 sec) c_3_Te.inp - OK ( 0.06 sec) c_4_PbZrO3.inp - OK ( 0.11 sec) c_5_AgAuTe4.inp - OK ( 0.11 sec) c_5_AlCl3.inp - OK ( 0.10 sec) c_5_AsCu3S4.inp - OK ( 0.15 sec) c_5_aSe.inp - OK ( 0.16 sec) c_5_AsGa.inp - OK ( 0.10 sec) c_5_AsK3S4.inp - OK ( 0.17 sec) c_5_Au5Mn2.inp - OK ( 0.10 sec) c_5_AuTe2.inp - OK ( 0.13 sec) c_5_B2Pd5.inp - OK ( 0.13 sec) c_5_bSe.inp - OK ( 0.11 sec) c_5_CdTe.inp - OK ( 0.09 sec) c_5_CeNiC2.inp - OK ( 0.12 sec) c_5_CuO.inp - OK ( 0.09 sec) c_5_FeCaSi2O6.inp - OK ( 0.17 sec) c_5_GeS2.inp - OK ( 0.12 sec) c_5_HgBr2.inp - OK ( 0.09 sec) c_5_KClO3.inp - OK ( 0.12 sec) c_5_NiTi.inp - OK ( 0.10 sec) c_5_O2.inp - OK ( 0.07 sec) c_5_P84.inp - OK ( 0.43 sec) c_5_PdSn2.inp - OK ( 0.09 sec) c_5_Pu.inp - OK ( 0.10 sec) c_5_ZrO2.inp - OK ( 0.12 sec) c_7_AgZn.inp - OK ( 0.11 sec) c_7_BiI3.inp - OK ( 0.09 sec) c_7_cubane.inp - OK ( 0.12 sec) c_7_FeTiO3.inp - OK ( 0.14 sec) c_7_PdAl.inp - OK ( 0.18 sec) c_8_AlF3.inp - OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-sym-4 (150 of 247) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-cdft-4-2 (166 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.11 sec) c_8_Fe2P.inp - OK ( 0.12 sec) c_8_gSe.inp - OK ( 0.07 sec) c_8_Ni3S2.inp - OK ( 0.10 sec) c_9_LiNbO3.inp - OK ( 0.12 sec) c_9_moissanite.inp - OK ( 0.11 sec) c_9_NiS.inp - OK ( 0.11 sec) c_s24_CrCl3.inp - OK ( 0.15 sec) G_C1.inp - OK ( 0.09 sec) G_C2h.inp - OK ( 0.07 sec) G_C2.inp - OK ( 0.07 sec) G_C2v.inp - OK ( 0.07 sec) G_C3h.inp - OK ( 0.09 sec) G_C3.inp - OK ( 0.08 sec) G_C3v.inp - OK ( 0.08 sec) G_C4h.inp - OK ( 0.07 sec) G_C4.inp - OK ( 0.07 sec) G_C4v.inp - OK ( 0.08 sec) G_C5h.inp - OK ( 0.08 sec) G_C5.inp - OK ( 0.08 sec) G_C5v.inp - OK ( 0.07 sec) G_C6h.inp - OK ( 0.08 sec) G_C6.inp - OK ( 0.08 sec) G_C6v.inp - OK ( 0.07 sec) G_C7h.inp - OK ( 0.07 sec) G_C7.inp - OK ( 0.08 sec) G_C7v.inp - OK ( 0.07 sec) G_C8h.inp - OK ( 0.08 sec) G_C8.inp - OK ( 0.08 sec) G_C8v.inp - OK ( 0.06 sec) G_Ci.inp - OK ( 0.08 sec) G_Cinfv.inp - OK ( 0.07 sec) G_Cs.inp - OK ( 0.07 sec) G_D2d.inp - OK ( 0.07 sec) G_D2h.inp - OK ( 0.06 sec) G_D2.inp - OK ( 0.06 sec) G_D3d.inp - OK ( 0.07 sec) G_D3h.inp - OK ( 0.07 sec) G_D3.inp - OK ( 0.07 sec) G_D4d.inp - OK ( 0.07 sec) G_D4h.inp - OK ( 0.07 sec) G_D4.inp - OK ( 0.07 sec) G_D5d.inp - OK ( 0.06 sec) G_D5h.inp - OK ( 0.07 sec) G_D5.inp - OK ( 0.07 sec) G_D6d.inp - OK ( 0.07 sec) G_D6h.inp - OK ( 0.06 sec) G_D6.inp - OK ( 0.07 sec) G_D7d.inp - OK ( 0.07 sec) G_D7h.inp - OK ( 0.06 sec) G_D7.inp - OK ( 0.07 sec) G_D8d.inp - OK ( 0.07 sec) G_D8h.inp - OK ( 0.08 sec) G_D8.inp - OK ( 0.07 sec) G_Dinfh.inp - OK ( 0.07 sec) G_Ih.inp - OK ( 0.08 sec) G_I.inp - OK ( 0.14 sec) G_Kh.inp - OK ( 0.06 sec) G_Oh.inp - OK ( 0.07 sec) G_O.inp - OK ( 0.07 sec) G_S4.inp - OK ( 0.06 sec) G_S6.inp - OK ( 0.08 sec) G_S8.inp - OK ( 0.07 sec) G_Td.inp - OK ( 0.06 sec) G_Th.inp - OK ( 0.08 sec) G_T.inp - OK ( 0.08 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-sym-5 (153 of 247) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/DFTB/regtest-nonscc (167 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38599888740271 OK ( 12.73 sec) 2H2O_dpa_2.inp -34.38595046701467 OK ( 12.71 sec) 2H2O_dpa_3.inp -34.38555818343499 OK ( 13.88 sec) 2H2O_dpa_4.inp -34.32111655924920 OK ( 12.61 sec) 2H2O_dpa_5.inp -34.38555819510375 OK ( 21.02 sec) 2H2O_dpa_6.inp -34.32111623811785 OK ( 19.05 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-lrigpw-2 (138 of 247) done in 97.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-2 (168 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.10 sec) c_10_Al3Ni2.inp - OK ( 0.10 sec) c_10_aSm.inp - OK ( 0.08 sec) c_10_BaPtSb.inp - OK ( 0.10 sec) c_10_bB.inp - OK ( 0.53 sec) c_10_Bi2Te3.inp - OK ( 0.09 sec) c_10_bO2.inp - OK ( 0.08 sec) c_10_CaC6.inp - OK ( 0.10 sec) c_10_caswellsiverite.inp - OK ( 0.12 sec) c_10_Fe7W6.inp - OK ( 0.15 sec) c_10_H3Ho.inp - OK ( 0.14 sec) c_10_hgraphite.inp - OK ( 0.08 sec) c_10_LiNbO3.inp - OK ( 0.13 sec) c_10_Mo2B5.inp - OK ( 0.10 sec) c_10_omega.inp - OK ( 0.10 sec) c_10_WC.inp - OK ( 0.08 sec) c_12_Al2CdS4.inp - OK ( 0.11 sec) c_12_BPO4.inp - OK ( 0.12 sec) c_13_MoNi4.inp - OK ( 0.12 sec) c_13_PdS.inp - OK ( 0.13 sec) c_13_Te4Ti5.inp - OK ( 0.10 sec) c_14_cristaobalite.inp - OK ( 0.11 sec) c_14_keatite.inp - OK ( 0.17 sec) c_14_ST12.inp - OK ( 0.10 sec) c_15_BaS3.inp - OK ( 0.10 sec) c_15_chalcopyrite.inp - OK ( 0.13 sec) c_15_PZT.inp - OK ( 0.11 sec) c_15_stannite.inp - OK ( 0.15 sec) c_17_Al2Cu.inp - OK ( 0.11 sec) c_17_Al3Ti.inp - OK ( 0.11 sec) c_17_Al3Zr.inp - OK ( 0.11 sec) c_17_Al4Ba.inp - OK ( 0.10 sec) c_17_anatase.inp - OK ( 0.10 sec) c_17_aPa.inp - OK ( 0.08 sec) c_17_AsCuSiZr.inp - OK ( 0.17 sec) c_17_AuCu.inp - OK ( 0.10 sec) c_17_B50.inp - OK ( 0.26 sec) c_17_bBeO.inp - OK ( 0.10 sec) c_17_BCT5Si.inp - OK ( 0.08 sec) c_17_bNp.inp - OK ( 0.08 sec) c_17_bSn.inp - OK ( 0.07 sec) c_17_bU.inp - OK ( 0.10 sec) c_17_Cu2Sb.inp - OK ( 0.11 sec) c_17_CuTi3.inp - OK ( 0.11 sec) c_17_Ga2Hf.inp - OK ( 0.10 sec) c_17_gCuTi.inp - OK ( 0.10 sec) c_17_HoCoGa5.inp - OK ( 0.11 sec) c_17_In2S3.inp - OK ( 0.18 sec) c_17_In.inp - OK ( 0.07 sec) c_17_Ir3Si.inp - OK ( 0.11 sec) c_17_Mn12Th.inp - OK ( 0.15 sec) c_17_Mn3O4.inp - OK ( 0.12 sec) c_17_MoB.inp - OK ( 0.11 sec) c_17_MoSi2.inp - OK ( 0.11 sec) c_17_N2.inp - OK ( 0.08 sec) c_17_NbNi8.inp - OK ( 0.13 sec) c_17_NbP.inp - OK ( 0.10 sec) c_17_PbO.inp - OK ( 0.08 sec) c_17_PPr4.inp - OK ( 0.26 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-sym-1 (156 of 247) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/SE/regtest-4 (169 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246289271 OK ( 10.39 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246289271 OK ( 10.73 sec) CH3-BP-NONE.inp -7.36784986949229 OK ( 10.48 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794174099 OK ( 12.05 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636704020 OK ( 10.03 sec) CH3-BP-NO_CORR_GAPW.inp -38.83876742761272 OK ( 15.20 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 8.01 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-admm-1 (149 of 247) done in 83.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-gapw-3 CO.inp -113.27555193628940 OK ( 8.28 sec) CO_xastpxhh.inp -103.60211898341230 OK ( 24.10 sec) CO_xastpval.inp -113.27555193676173 OK ( 1.45 sec) CO_xastpxhh_loclist.inp -89.94440214385862 OK ( 5.19 sec) CO_xes_core1homo0.inp -112.77416154443837 OK ( 11.01 sec) CO_xes_core0.5.inp -103.51266887220349 OK ( 21.52 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-gapw-3 (152 of 247) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QMMM/QS/regtest-shell-pol (171 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-nmr-5 (170 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615058 OK ( 3.22 sec) HeH-cdft-newton-fd1.inp -2.432124886223665 OK ( 11.61 sec) HeH-cdft-md-newton-1-1.inp -2.438122049275210 OK ( 6.60 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661487570 OK ( 6.80 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661487570 OK ( 6.69 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966301755 OK ( 8.46 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-cdft-4-3 (158 of 247) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-stress (172 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.56 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.84 sec) H+.inp 0.016349647995117 OK ( 0.64 sec) ef.inp 0.000237442973528 OK ( 0.06 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.39 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.16 sec) multipole_charge.inp -15.287642442896628 OK ( 0.09 sec) multipole_charge_check.inp -15.287641646632403 OK ( 0.09 sec) multipole_charge2.inp 6.596674009793626 OK ( 0.05 sec) multipole_charge3.inp 2.733060249900690 OK ( 0.05 sec) multipole_charge_dipole.inp -0.075070707584016 OK ( 0.04 sec) multipole_charge_quadrupole.inp -0.075069611498002 OK ( 0.05 sec) multipole_dipole.inp -0.010818588952921 OK ( 0.05 sec) multipole_dipole_quadrupole.inp -0.002019442612467 OK ( 0.04 sec) multipole_quadrupole.inp -0.001005395772078 OK ( 0.06 sec) multipole_zero.inp 0.113890035603410 OK ( 0.06 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 2.51 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 2.41 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855519 OK ( 1.19 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717433 OK ( 4.44 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400947 OK ( 1.70 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 1.41 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783028 OK ( 3.83 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514104731 OK ( 5.84 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.41 sec) multipole_charge.dbg_f_real.inp -0.445548301020569 OK ( 0.66 sec) multipole_charge.dbg_f_rec.inp -0.448621623307337 OK ( 0.38 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-1-3 (160 of 247) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-hirshfeld (173 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2148544108 OK ( 8.10 sec) si8_lsd_broy_wc_list.inp 992.1692768458 OK ( 7.80 sec) si8_lsd_broy_wc_list_rst.inp 991.9475504925 OK ( 7.87 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 8.00 sec) c8_kerker.inp -44.11857062837851 OK ( 1.79 sec) c8_pmix.inp -43.56688833744322 OK ( 1.84 sec) c8_pmix_gapw.inp -41.11266625407769 OK ( 3.25 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-gpw-6-3 (162 of 247) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QMMM/QS/regtest-image (174 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 1.60 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 1.64 sec) water_3_dist.inp -0.146090953012E-03 OK ( 1.65 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.41 sec) water_hbonds_dist.inp 0.757996144597E-04 OK ( 1.63 sec) ethene.inp 0.300193181240E-02 OK ( 0.54 sec) butane.inp 0.465913117368E-01 OK ( 1.99 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.53 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.63 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 1.41 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.65 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.46 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.50 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.53 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.44 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.25 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.50 sec) h2po4.inp -0.793833783008E+01 OK ( 0.85 sec) multi_psf.inp -0.379512460146E+01 OK ( 2.71 sec) multi_frag.inp -0.417322869047E+01 OK ( 7.05 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 3.07 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.33 sec) water_intern.inp 0.326709021725E-02 OK ( 0.17 sec) argon_msst.inp 0.400621469680E+03 OK ( 0.27 sec) argon_msst_damped.inp 0.393987889378E+03 OK ( 0.29 sec) h2.inp 0.0031286159 OK ( 0.06 sec) h2_parse.inp 0.0031286159 OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-1-2 (159 of 247) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/NEB/regtest-4 (175 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581173 OK ( 3.98 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728368 OK ( 6.20 sec) CH3-hybrid-handh-lsd.inp -39.50416074421429 OK ( 5.56 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535625 OK ( 5.86 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303279 OK ( 5.75 sec) NE-hybrid-HSE03-lda.inp -128.91384797313998 OK ( 5.15 sec) NE-hybrid-HSE06-lda.inp -128.80112152310463 OK ( 4.99 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-hybrid-2 (164 of 247) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-meta (176 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977748 OK ( 0.79 sec) ace_ala_nme_pm6_01.inp -67.527159993652731 OK ( 2.69 sec) ace_ala_nme_pm6_02.inp -67.527159993652958 OK ( 2.81 sec) ace_ala_nme_pm6_03.inp -67.527159993652958 OK ( 2.91 sec) ace_ala_nme_pm6_04.inp -67.527160019357098 OK ( 1.82 sec) ace_ala_nme_pm6_05.inp -67.527160019357098 OK ( 1.96 sec) ace_ala_nme_pm6_06.inp -67.527160019357098 OK ( 1.97 sec) ace_ala_nme_pm6_07.inp -67.527159822622934 OK ( 2.80 sec) ace_ala_nme_pm6_08.inp -67.527159402693314 OK ( 2.94 sec) ace_ala_nme_pm6_09.inp -67.527159402693314 OK ( 2.89 sec) ace_ala_nme_pm6_10.inp -67.527164714465016 OK ( 1.84 sec) ace_ala_nme_pm6_11.inp -67.527159837484305 OK ( 2.00 sec) ace_ala_nme_pm6_12.inp -67.527159837484305 OK ( 2.00 sec) H2O-32-dftb-trs4.inp -32.574186126112366 OK ( 0.55 sec) H2O-32-dftb-ls-5.inp -65.156508922081997 OK ( 0.80 sec) H2O-32-dftb-ls-6.inp -65.156509160977748 OK ( 0.83 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-dm-ls-scf-2 (165 of 247) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-mp2-2 (177 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.16 sec) ch2o-2.inp -5.82159061359820 OK ( 0.29 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 ( 0.12 sec) h2-2.inp -0.70875565358819 OK ( 0.11 sec) h2-3.inp -0.70875565358819 OK ( 0.12 sec) h2-4.inp -0.71042952969307 OK ( 0.29 sec) h2o-32_1.inp -131.08636939008781 OK ( 1.03 sec) h2o-32_2.inp -131.07999691054354 OK ( 1.04 sec) h2o-32_3.inp -131.07520911566397 OK ( 0.73 sec) h2o-32_4.inp -131.07520911521172 OK ( 4.04 sec) MoS.inp -2.99616182900092 OK ( 0.46 sec) n2.inp -4.86560729572790 OK ( 1.67 sec) s2.inp -4.83731808711857 OK ( 0.49 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.17 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.47 sec) h2o-32_atprop.inp -131.08636939008781 OK ( 1.23 sec) co2_1.inp -8.55586246566685 OK ( 0.13 sec) co2_2.inp -8.55586246566685 OK ( 0.14 sec) co2_3.inp -8.55586246566685 OK ( 0.14 sec) si_kp1.inp -10.06358203475393 OK ( 1.70 sec) si_kp2.inp - OK ( 9.52 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/DFTB/regtest-nonscc (167 of 247) done in 41.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615058 OK ( 3.04 sec) HeH-cdft-newton-fd1backward.inp -2.80098785124350 OK ( 3.00 sec) HeH-cdft-newton-fd2.inp -2.71319689178890 OK ( 3.70 sec) HeH-cdft-newton-fd1central.inp -2.76357562586792 OK ( 3.88 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852166926040 OK ( 10.37 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516484 OK ( 2.17 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211831957484 OK ( 12.81 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-cdft-4-2 (166 of 247) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-gpw-2-1 (179 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 2.13 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 3.11 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 2.30 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 2.19 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 2.14 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 2.32 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 1.10 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 2.18 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 0.84 sec) H2-rtp-efield.inp -0.82968796540245 OK ( 3.13 sec) H2-emd-efield.inp -0.894866854822E+00 OK ( 4.43 sec) H2-emd-efield-ramp.inp -0.886674608725E+00 OK ( 4.30 sec) H2-emd-efield-custom.inp -0.902238072010E+00 OK ( 3.88 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349550 OK ( 1.94 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701469383 OK ( 7.00 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-rtp-2 (161 of 247) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-dft-vdw-corr-1 (180 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-ot-refine-2 (178 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-pexsi test_pexsi_md.inp -17.161733576721328 OK ( 12.71 sec) test_pexsi.inp -103.006481136713347 OK ( 8.02 sec) test_entropic_pexsi.inp -31.161826985133604 OK ( 19.95 sec) rho_mixing_pexsi.inp -43.839713739194877 OK ( 34.01 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-pexsi (155 of 247) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QMMM/DFTB/regtest (181 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429721346 OK ( 16.21 sec) input_shell.inp -178.836492433270877 OK ( 16.49 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QMMM/QS/regtest-shell-pol (171 of 247) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QMMM/xTB/regtest (182 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.37 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.50 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.45 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.16 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.18 sec) H2O-32_SPME_res_2.inp -0.589934803323E+00 OK ( 0.18 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.19 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.19 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.45 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.18 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.62 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.19 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.20 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.40 sec) water_IPBV.inp -0.774426618559E+01 OK ( 0.91 sec) water_IPBV_flex.inp -0.642809999235E+01 OK ( 0.85 sec) sod.inp 0.119421504330E+02 OK ( 0.56 sec) sod2.inp 0.119421504330E+02 OK ( 0.54 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 1.31 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 1.32 sec) nacl_wat.inp -0.911029622425E+01 OK ( 2.85 sec) H2O-ST_debug.inp 0.0000019781 OK ( 6.74 sec) H2O-32_SPME_fixed_clv.inp -0.802202744327E-04 OK ( 0.50 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.51 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 5.73 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 5.70 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 1.10 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-2 (168 of 247) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-gpw-9 (183 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260921 OK ( 2.75 sec) 2gly_IT-NEB-CV.inp -1.78745287530450 OK ( 4.82 sec) 2gly_IT-NEB-CV-res.inp -1.79824935465191 OK ( 2.01 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379294917568 OK ( 7.36 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84478528461756 OK ( 6.50 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/NEB/regtest-4 (175 of 247) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QMMM/QS/regtest-gapw (184 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.432173E-02 OK ( 4.51 sec) LiH-stress-lda-uks.inp -5.413E-02 OK ( 6.83 sec) LiH-stress-pbe-rks.inp 3.105924E-01 OK ( 6.33 sec) LiH-stress-pbe-uks.inp 1.151E-01 OK ( 11.24 sec) SiC-stress-pbe-nlcc.inp -1.846324E+01 OK ( 4.78 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-stress (172 of 247) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-cdft-4-1 (185 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641576939 OK ( 0.67 sec) htest_2.inp -17.14603641576939 OK ( 0.65 sec) htest_3.inp -17.14603641576939 OK ( 0.76 sec) htest_4.inp -17.14603641576939 OK ( 0.67 sec) htest_5.inp -17.14603641576939 OK ( 0.70 sec) htest_6.inp -17.14603641576939 OK ( 0.88 sec) htest_7.inp -17.13771713040777 OK ( 1.02 sec) htest_8.inp -17.13771713040777 OK ( 0.98 sec) htest_9.inp -17.13771713040777 OK ( 1.23 sec) hlsd_1.inp -16.81101156919300 OK ( 1.28 sec) hlsd_2.inp -16.81101156919300 OK ( 1.63 sec) hlsd_3.inp -16.81101156919300 OK ( 1.31 sec) hlsd_4.inp -16.81101156919300 OK ( 1.29 sec) hlsd_5.inp -16.81101156919300 OK ( 1.52 sec) hlsd_6.inp -16.80070757657568 OK ( 1.74 sec) hlsd_7.inp -16.80070757657568 OK ( 1.73 sec) hlsd_8.inp -16.80070757657568 OK ( 2.07 sec) hlsd_9.inp -16.80070757657568 OK ( 2.06 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-hirshfeld (173 of 247) done in 36.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/SE/regtest-4 4ring1.inp -596.99320480216454 OK ( 4.44 sec) 4ring2.inp -596.99253716132034 OK ( 4.45 sec) 5ring1.inp -747.21035426293599 OK ( 3.92 sec) 5ring2.inp -747.21035426293633 OK ( 4.01 sec) 5ring3.inp -747.20965558442845 OK ( 4.43 sec) 6ring1.inp -896.90110401255470 OK ( 3.94 sec) 6ring2.inp -896.90118006227135 OK ( 3.96 sec) 6ring3.inp -896.90058084917382 OK ( 3.85 sec) 6ring4.inp -896.90057395787130 OK ( 3.79 sec) 6ring5.inp -896.90289382793378 OK ( 3.78 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/SE/regtest-4 (169 of 247) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/TMC/regtest (187 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QMMM/QS/regtest-4 (186 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 4.21 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 4.45 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 3.04 sec) o2-gapw-uks-1.inp 0.754484E+03 OK ( 10.49 sec) o2-gapw-uks-3.inp 0.106838E+04 OK ( 10.51 sec) o2-gapw-uks-4.inp 0.766189E+03 OK ( 6.75 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-nmr-5 (170 of 247) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-1-1 (188 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117666933 OK ( 0.61 sec) h2o_ot_chol_diis_1.inp -17.13847256793131 OK ( 0.69 sec) h2o_ot_lwdn_1.inp -17.09607220195586 OK ( 0.62 sec) h2o_ot_lwdn_diis_1.inp -17.13832134599279 OK ( 0.71 sec) o2_ot_chol_1.inp -31.70785812512160 OK ( 0.73 sec) o2_ot_chol_diis_1.inp -31.82229826057908 OK ( 0.87 sec) o2_ot_lwdn_1.inp -31.70373819277020 OK ( 0.78 sec) o2_ot_lwdn_diis_1.inp -31.81621403028392 OK ( 0.94 sec) h2o_ot_precond_2.inp -15.99989407894976 OK ( 0.30 sec) h2o_ot_precond_3.inp -15.99989407894976 OK ( 0.29 sec) h2o_ot_precond_5.inp -15.99918948158304 OK ( 0.30 sec) h2o_ot_precond_6.inp -15.99918948158304 OK ( 0.30 sec) h2o_ot_precond_7.inp -15.97103079410608 OK ( 0.32 sec) h2o_ot_precond_8.inp -15.97103079410608 OK ( 0.35 sec) h2o_ot_precond_10.inp -16.03148125381919 OK ( 0.30 sec) h2o_ot_precond_11.inp -16.03148125381919 OK ( 0.30 sec) no_ot_precond_2.inp -24.42342773825242 OK ( 0.41 sec) no_ot_precond_3.inp -24.42342773825242 OK ( 0.39 sec) no_ot_precond_5.inp -24.52785846603323 OK ( 0.45 sec) no_ot_precond_6.inp -24.52785846603323 OK ( 0.41 sec) no_ot_precond_7.inp -24.50843741738434 OK ( 0.47 sec) no_ot_precond_8.inp -24.50843741738434 OK ( 0.48 sec) no_ot_precond_10.inp -24.51330398784121 OK ( 0.43 sec) no_ot_precond_11.inp -24.51330398784121 OK ( 0.45 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-ot-refine-2 (178 of 247) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-chi-1 (189 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976103 OK ( 7.45 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976103 OK ( 7.85 sec) Cu-H2-qmmm-image-2.inp -1.15440438006408 OK ( 7.41 sec) Cu-H2-qmmm-image-3.inp -1.11673069976121 OK ( 11.85 sec) Cu-H2-qmmm-image-4.inp -1.11520145054303 OK ( 2.77 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QMMM/QS/regtest-image (174 of 247) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-14 (190 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.541352 OK ( 9.11 sec) H2-vib_tc.inp -5.75138548 OK ( 9.22 sec) H2O-2.inp -17.14619644954590 OK ( 1.54 sec) H2O-3.inp -17.14553123459408 OK ( 1.53 sec) H2O-4.inp -17.14677584574921 OK ( 1.58 sec) ZrO.inp -62.20520122489678 OK ( 0.98 sec) Ar-12.inp -21.04251999575906 OK ( 1.43 sec) Ar-13.inp -21.12624107439710 OK ( 1.37 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-gpw-2-1 (179 of 247) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-10 (191 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612482319 OK ( 18.63 sec) H2O-02.inp -17.157097357547681 OK ( 16.65 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-mp2-2 (177 of 247) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-ot-refine (192 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390000E+02 OK ( 31.94 sec) acid_water_meta.inp -79.84585655592828 OK ( 6.72 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-meta (176 of 247) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-cdft-1 (193 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693329 OK ( 0.21 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.24 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.23 sec) wdimmc_nonscc.inp -4.10169797261566 OK ( 0.22 sec) epc_1.inp -4.07357205844602 OK ( 0.26 sec) epc_2.inp -4.07355023693329 OK ( 0.20 sec) epc_3.inp -4.10500910796087 OK ( 0.24 sec) epc_4.inp -4.07358020377115 OK ( 0.33 sec) fdeb_1.inp - OK ( 1.98 sec) fdeb_2.inp - OK ( 2.12 sec) fdeb_3.inp - OK ( 1.88 sec) fdeb_4.inp - OK ( 2.45 sec) fdeb_5.inp - OK ( 1.94 sec) fdeb_6.inp - OK ( 2.56 sec) fdeb_7.inp - OK ( 3.17 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QMMM/DFTB/regtest (181 of 247) done in 30.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.76 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.75 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.78 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.73 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.81 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.79 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.81 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.73 sec) fixed_points.inp 17.200199874623529 OK ( 0.04 sec) mtd_test0.inp -0.752844452888E-02 OK ( 13.93 sec) mtd_test0_hill.inp -0.827793953458E-02 OK ( 14.30 sec) mtd_test0_cuthill.inp -0.876148634878E-02 OK ( 14.20 sec) mtd_test0_hillslow.inp -0.975271933341E-02 OK ( 14.24 sec) mtd_test0_cuthillslow.inp -0.980794744892E-02 OK ( 14.38 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-15 (163 of 247) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-mp2-1 (195 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052093973 OK ( 4.47 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.56 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.15 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.15 sec) dftd2_t4.inp -0.02785607360072 OK ( 3.05 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.70 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.30 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.90 sec) dftd3src1.inp -0.02610167828267 OK ( 5.69 sec) dftd3src2.inp -0.01190472609911 OK ( 15.08 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-dft-vdw-corr-1 (180 of 247) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QMMM/SE/regtest_2 (194 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-gapw-2 (196 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/TMC/regtest TMC_walltime.inp 0.71136711932820296 OK ( 2.03 sec) TMC_1pot_H2ONH4.inp 0.20328768924022128 OK ( 0.17 sec) TMC_prot_reorder.inp 4.7761910846989535 OK ( 1.72 sec) TMC_atom_swap_test.inp 0.84895905876093902 OK ( 0.33 sec) TMC_PT.inp 0.55029051152245467 OK ( 0.25 sec) TMC_NPT.inp 4.4183527090890706 OK ( 0.69 sec) TMC_NPT_2pot.inp 4.7682876287348019 OK ( 1.68 sec) TMC_NPT_2pot_2.inp 4.7658426157334564 OK ( 1.54 sec) TMC_NPT_2pot_PT.inp 4.7855708318741730 OK ( 1.18 sec) TMC_sub_box.inp - OK ( 1.46 sec) TMC_test_restart_0.inp 0.56475525941138960 OK ( 0.15 sec) TMC_test_restart_1.inp 0.55218050338752245 OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/TMC/regtest (187 of 247) done in 20.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.39 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.34 sec) wdimmc_scc.inp -5.76659939309740 OK ( 0.39 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 0.37 sec) epc_1.inp -5.77019903377016 OK ( 0.42 sec) epc_2.inp -5.77017237051011 OK ( 0.36 sec) epc_3.inp -5.77019903377016 OK ( 0.40 sec) epc_4.inp -5.77021119370205 OK ( 0.44 sec) fdeb_1.inp - OK ( 2.10 sec) fdeb_2.inp - OK ( 2.24 sec) fdeb_3.inp - OK ( 2.04 sec) fdeb_4.inp - OK ( 2.70 sec) fdeb_5.inp - OK ( 2.06 sec) fdeb_6.inp - OK ( 2.59 sec) fdeb_7.inp - OK ( 3.19 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QMMM/xTB/regtest (182 of 247) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-md-lgvregion (198 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QMMM/QS/regtest-2-erf (197 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615058 OK ( 3.03 sec) HeH-cdft-secant.inp -2.43380161366957 OK ( 4.52 sec) HeH-cdft-broyden-bt1.inp -2.43247404298232 OK ( 7.39 sec) HeH-cdft-broyden-bt2.inp -2.43226496743131 OK ( 7.32 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270790309097 OK ( 5.31 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-cdft-4-1 (185 of 247) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QMMM/QS/regtest-2-swave (199 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10962552566519 OK ( 30.77 sec) C2H4_GRRM.inp -13.92453880691068 OK ( 0.53 sec) h2o_GRRM.inp 1465.664690 OK ( 3.25 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-gpw-9 (183 of 247) done in 38.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046728138 OK ( 4.48 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973526 OK ( 4.43 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475009 OK ( 15.17 sec) H2O-qmmm-hfx.inp -0.176043379385E+02 OK ( 8.50 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QMMM/QS/regtest-gapw (184 of 247) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-cdft-2 (201 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-8 (200 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440731388 OK ( 3.95 sec) crys_per_qmmm_anal.inp -0.03306937241457 OK ( 4.09 sec) crys_per_qmmm_spln.inp -0.03306936676743 OK ( 4.16 sec) crys_per_qmmm_none.inp -0.08375440731412 OK ( 2.36 sec) acn-qmmm-re.inp -14.78512402428043 OK ( 1.35 sec) acn-conn-1.inp -291.98859621273220 OK ( 4.62 sec) wat_nacl.inp -16.691503876219247 OK ( 4.05 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QMMM/QS/regtest-4 (186 of 247) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-almo-eda (202 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.39 sec) pot_input.inp 0.427871243040E-01 OK ( 0.12 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.15 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.16 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.15 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.16 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.15 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.17 sec) gmax.inp -0.108299222629E+01 OK ( 0.20 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.25 sec) argon_muc.inp -0.417066334171E+00 OK ( 1.91 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 1.82 sec) argon.inp -0.211229963864E+00 OK ( 1.66 sec) argon_npt.inp -0.205974024480E+00 OK ( 1.54 sec) water_1.inp 0.374760458659E-02 OK ( 2.05 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.34 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.32 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.29 sec) water_2.inp 0.268336530288E-02 OK ( 1.87 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 2.02 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-1-1 (188 of 247) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-gauss (203 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 1.75 sec) argon-nose.inp -0.169562375558E+00 OK ( 1.82 sec) argon-csvr.inp -0.170032262039E+00 OK ( 1.72 sec) argon-gle.inp -0.178882251343E+00 OK ( 1.88 sec) argon-gle_r.inp -0.170320310332E+00 OK ( 1.79 sec) water_mm3.inp 0.003534941656640 OK ( 0.03 sec) lamol.inp 0.734695738723E+00 OK ( 2.77 sec) imp_test_11.inp 0.804574647188983 OK ( 0.06 sec) imp_test_12.inp 0.804574647188983 OK ( 0.19 sec) imp_test_21.inp 0.804574647188983 OK ( 0.06 sec) imp_test_22.inp 0.804574647188983 OK ( 0.06 sec) opbend_test.inp 3.691532536434223 OK ( 0.18 sec) 11_exvdw_12_exei.inp 1.750198649929873 OK ( 0.07 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.07 sec) 12_exvdw_12_exei.inp 1.313453412771051 OK ( 0.07 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 ( 0.07 sec) 12_exvdw_12_exei_list_2.inp 1.750198649929873 OK ( 0.07 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 ( 0.06 sec) ignore.inp -0.911636536623E-06 OK ( 0.22 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-14 (190 of 247) done in 29.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 4.03 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 4.05 sec) O2-uks-chi-gpw-1.inp 0.102379E+03 OK ( 8.73 sec) O2-uks-chi-gpw-2.inp 0.102379E+03 OK ( 8.71 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-chi-1 (189 of 247) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/SE/regtest-3-3 (204 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-epr-2 (205 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830622523 OK ( 1.37 sec) h2o_ot_refine_2.inp -17.09533893326595 OK ( 1.27 sec) h2o_ot_refine_diis_1.inp -17.16034285285233 OK ( 1.50 sec) h2o_ot_refine_diis_2.inp -17.13286784413786 OK ( 1.46 sec) o2_ot_refine_1.inp -31.50322326962441 OK ( 2.26 sec) o2_ot_refine_2.inp -31.29867256671145 OK ( 2.19 sec) o2_ot_refine_diis_1.inp -31.68975974949591 OK ( 2.56 sec) o2_ot_refine_diis_2.inp -31.26277230138733 OK ( 2.53 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 2.15 sec) o2_ot_refine_roks.inp -31.23722653728601 OK ( 2.18 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-ot-refine (192 of 247) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-ot-1-vib (206 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994163 OK ( 2.38 sec) NO2-ROKS.inp -203.77833570926936 OK ( 5.72 sec) C-levelshift.inp -37.44694658478303 OK ( 2.62 sec) H2-pbe-restart-run.inp -0.60698327541570 OK ( 7.64 sec) H2-pbe-restart-rerun.inp -0.60698327541576 OK ( 1.87 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-gapw-2 (196 of 247) done in 25.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668711 OK ( 3.76 sec) water-cdft-1.inp 7.980507208154 OK ( 0.79 sec) water-cdft-2.inp 7.980507208154 OK ( 0.82 sec) water-cdft-3.inp 7.980507208154 OK ( 0.74 sec) water-cdft-4.inp 7.980507208154 OK ( 0.78 sec) water-cdft-5.inp 7.980507208154 OK ( 0.80 sec) water-cdft-6.inp 7.980507208154 OK ( 0.81 sec) water-cdft-9.inp 9.993315307080 OK ( 10.74 sec) water-cdft-7.inp 7.895327942825 OK ( 0.78 sec) water-cdft-8.inp 7.980463707323 OK ( 0.77 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-cdft-1 (193 of 247) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-elpa-qr (207 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-all-electron (208 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 1.37 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 1.54 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 1.63 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 1.57 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 1.15 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 1.57 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 1.23 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 1.52 sec) Si_tersoff_qmmm.inp -3418.06809308965558 OK ( 7.57 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QMMM/SE/regtest_2 (194 of 247) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-hybrid-1 (209 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.38 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.37 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.32 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.38 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.40 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.39 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 1.28 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 1.25 sec) nh3-meta-2.inp 0.646119453308E-02 OK ( 1.32 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 1.35 sec) nh3-meta-4.inp 0.152944525815E-01 OK ( 2.43 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 2.95 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 2.94 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.42 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 1.45 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 1.47 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 1.41 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-10 (191 of 247) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/FARMING/regtest-1 (210 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235012424 OK ( 9.97 sec) Li.inp -7.442887463667669 OK ( 15.08 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-mp2-1 (195 of 247) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/TMC/regtest_ana_post_proc (211 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796692 OK ( 0.51 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061196072 OK ( 0.48 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560862247 OK ( 0.55 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633922 OK ( 0.50 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602230406 OK ( 0.50 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653665 OK ( 0.52 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584684 OK ( 0.51 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178599 OK ( 0.53 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069126081 OK ( 0.54 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474165067 OK ( 0.51 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340555361 OK ( 0.58 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093564 OK ( 0.55 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456139047 OK ( 0.55 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773841 OK ( 0.57 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146545 OK ( 0.58 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718382167 OK ( 0.60 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753631510 OK ( 0.56 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QMMM/QS/regtest-2-erf (197 of 247) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/FE/regtest-1 (212 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350376127468 OK ( 2.41 sec) langevin_regions-2.inp -34.29677997265436 OK ( 2.34 sec) langevin_regions-3.inp -34.28350376127468 OK ( 2.35 sec) langevin_regions-4.inp -34.28727275621165 OK ( 2.41 sec) langevin_regions-5.inp -34.36743837328397 OK ( 3.56 sec) langevin_regions-6.inp -34.36335765695711 OK ( 3.50 sec) langevin_regions-7.inp -34.37404052082774 OK ( 3.55 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-md-lgvregion (198 of 247) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-9 (213 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/TMC/regtest_ana_post_proc TMC_ana_create_traj_without_ana.inp - OK ( 0.50 sec) TMC_ana_density.inp 0.13965929400215982 OK ( 0.12 sec) TMC_ana_G_R.inp 5.1211942058198472E-003 OK ( 0.16 sec) TMC_ana_dip_cl.inp 0.24431502075681544 OK ( 0.11 sec) TMC_ana_deviation.inp 0.76812571375286065 OK ( 0.12 sec) TMC_ana_all.inp 0.76812571375286065 OK ( 0.20 sec) TMC_ana_extend_trajectory.inp - OK ( 0.51 sec) TMC_ana_restart.inp 0.75766069922260437 OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/TMC/regtest_ana_post_proc (211 of 247) done in 8.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-gauss gsscs-gsscs.inp -0.157193249321371 OK ( 0.04 sec) gss-gsscs.inp -0.178953914220066 OK ( 0.04 sec) gss-gss.inp -0.141427140569007 OK ( 0.03 sec) gss-pntcs.inp -0.166636417376163 OK ( 0.04 sec) pntcs-gsscs.inp -0.206348926910702 OK ( 0.04 sec) pntcs-pntcs.inp -0.202570939121215 OK ( 0.04 sec) pnt-gsscs.inp -0.213789292944910 OK ( 0.04 sec) pnt-gss.inp -0.191065289715061 OK ( 0.03 sec) pnt-pntcs.inp -0.206857725628395 OK ( 0.04 sec) pnt-pnt.inp -0.205901899421172 OK ( 0.04 sec) gcd.gcd.inp -0.237489897094127 OK ( 0.04 sec) gcd.pcd.inp -0.210803365501400 OK ( 0.04 sec) gc_.gcd.inp -0.195304427242750 OK ( 0.04 sec) gc_.gq_.inp -0.240496263356152 OK ( 0.03 sec) gc_.pcd.inp -0.186788602367862 OK ( 0.04 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 ( 0.04 sec) pc_.gcd.inp -0.186788602367862 OK ( 0.04 sec) pc_.gq_.inp -0.212546527552354 OK ( 0.04 sec) pc_.pcd.inp -0.190337985083343 OK ( 0.05 sec) pc_.pq_.inp -0.251871329336476 OK ( 0.04 sec) p_d.g_d.inp 0.001676117356686 OK ( 0.04 sec) p_d.p_d.inp 0.003912081049702 OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-gauss (203 of 247) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-ot-refine-3 (214 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-11 (215 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130708 OK ( 0.49 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329912 OK ( 0.51 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208430419 OK ( 0.55 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743678 OK ( 0.52 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733719 OK ( 0.52 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918724425 OK ( 0.50 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301942 OK ( 0.53 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786991167 OK ( 0.55 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974590 OK ( 0.53 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888606 OK ( 0.53 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760650 OK ( 0.55 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635717048 OK ( 0.59 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153532482 OK ( 0.58 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491836 OK ( 0.56 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954617378 OK ( 0.57 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259602524 OK ( 0.55 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799581 OK ( 0.65 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QMMM/QS/regtest-2-swave (199 of 247) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-as (216 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073641197 OK ( 21.86 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-almo-eda (202 of 247) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-rtp-1 (217 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615057 OK ( 3.06 sec) He+-noconstraint.inp -2.05007934458371 OK ( 0.74 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.82 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.62 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.70 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.62 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.71 sec) HeH-cdft-9.inp 0.000000000000 OK ( 0.81 sec) HeH-cdft-5.inp 0.1451730893011 OK ( 1.55 sec) HeH-cdft-6.inp 0.1451730893011 OK ( 1.56 sec) HeH-cdft-7.inp 0.1451730893011 OK ( 1.56 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.64 sec) HeH-cdft-10.inp 0.000000000000 OK ( 0.80 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-cdft-2 (201 of 247) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-13 (218 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 3.27 sec) G87_2.inp -0.145433971013E+01 OK ( 3.21 sec) G96.inp -0.136974966200E+01 OK ( 3.36 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 3.43 sec) water.inp -0.217671791224E-04 OK ( 1.99 sec) water_vel.inp 0.326955141886E-03 OK ( 2.18 sec) water_2.inp 0.210987116850E-02 OK ( 2.08 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-8 (200 of 247) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-nmr-3 (219 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/FARMING/regtest-1 farming-1.inp - OK ( 1.35 sec) farming-2.inp - OK ( 1.35 sec) farming-3.inp - OK ( 0.81 sec) farming-4.inp - OK ( 1.27 sec) farming-5.inp - OK ( 1.64 sec) farming-6.inp - OK ( 0.64 sec) farming-7.inp - OK ( 1.39 sec) farming-8.inp - OK ( 1.36 sec) farming-9.inp - OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/FARMING/regtest-1 (210 of 247) done in 16.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 4.02 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 4.27 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 4.29 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/FE/regtest-1 (212 of 247) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-cdft-3-1 (221 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/NEB/regtest-2 (220 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088635 OK ( 3.87 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104207 OK ( 3.90 sec) H2O-hybrid-pbe0.inp -76.31995335312712 OK ( 4.08 sec) H2O-hybrid-b3lyp.inp -76.37338940401879 OK ( 4.00 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-hybrid-1 (209 of 247) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-mom-1 (222 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 3.44 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 4.42 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 10.85 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-all-electron (208 of 247) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/NEB/regtest-1 (223 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.64 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.42 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.37 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.64 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.55 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.42 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.68 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.42 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.38 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.48 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.42 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.47 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.41 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-9 (213 of 247) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-pao-3 (224 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 12.69 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 4.49 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 6.41 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-epr-2 (205 of 247) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/optimize_input/regtest-1 (225 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377880861 OK ( 3.79 sec) wfn_ex2.inp -636.12635360967386 OK ( 3.48 sec) wfn_ex3.inp -636.12635356502665 OK ( 3.92 sec) wfn_ex4.inp -636.12635359100227 OK ( 4.26 sec) H2O-4.inp -636.04298707892906 OK ( 6.21 sec) LiH.inp 1.045281E+01 OK ( 1.38 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/SE/regtest-3-3 (204 of 247) done in 28.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.38 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.40 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.40 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.38 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.41 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.38 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.41 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.40 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.40 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.36 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.39 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.37 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.36 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-11 (215 of 247) done in 14.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-elpa-qr si128-elpa.inp 0.24150048520094 OK ( 7.32 sec) si128-elpa-qr.inp 0.24150048520094 OK ( 7.45 sec) si128-elpa-qr-unsafe.inp 0.24150048520094 OK ( 7.46 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-elpa-qr (207 of 247) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-properties/resp (227 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-nmr-2 (228 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-spin-spin-1 (226 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-as h2o.inp -17.12434837099558 OK ( 2.98 sec) be.inp -14.49107600944465 OK ( 11.89 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-as (216 of 247) done in 18.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-13 pc-222.inp -0.105177118522E+02 OK ( 6.30 sec) check_ex_14.inp 0.005020140884419 OK ( 0.11 sec) test_ex_14.inp 0.005020140884419 OK ( 0.10 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.12 sec) H2O2_auto_excl.inp 1.344430914415782 OK ( 0.03 sec) H2O2_topo_excl.inp 1.351188670996930 OK ( 0.03 sec) SF6_auto_excl.inp 0.036554090374405 OK ( 0.03 sec) SF6_topo_excl.inp 0.050504879801888 OK ( 0.04 sec) Pt_1H2O_eam_tersoff.inp -0.323317211983553 OK ( 0.08 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-13 (218 of 247) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/SE/regtest-3-1 (229 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.13 sec) driver.inp 0.1072347063760515E+03 OK ( 0.51 sec) driver-restart.inp 0.1076965059321589E+03 OK ( 0.98 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.39 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/optimize_input/regtest-1 (225 of 247) done in 6.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715681653 OK ( 0.98 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715681653 OK ( 1.03 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 ( 1.45 sec) h2o_ot_refine_3.inp -17.08884672062653 OK ( 0.65 sec) h2o_ot_refine_4.inp -17.11857283462035 OK ( 0.59 sec) o2_ot_refine_3.inp -31.60858514412411 OK ( 0.88 sec) o2_ot_refine_4.inp -31.58768162894825 OK ( 0.76 sec) h2o_ot_precond_1.inp -16.05766867320427 OK ( 0.33 sec) h2o_ot_precond_2.inp -16.06790080245652 OK ( 0.33 sec) h2o_ot_precond_3.inp -16.02559849773783 OK ( 0.34 sec) h2o_ot_precond_4.inp -15.85782186381701 OK ( 0.31 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-ot-refine-3 (214 of 247) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-field (230 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-optbas (232 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/FE/regtest-3 (231 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153457 OK ( 1.33 sec) He_pao_initguess_exp.inp -2.888972913350902 OK ( 0.80 sec) He_pao_initguess_fock.inp -2.888972913350902 OK ( 0.82 sec) He_pao_initguess_rotinv.inp -2.888972913350902 OK ( 0.79 sec) He_pao_initguess_gth.inp -2.888972913350902 OK ( 0.85 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-pao-3 (224 of 247) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-elpa (233 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775511 OK ( 1.82 sec) 2gly_CI-NEB.inp -0.18925537289845 OK ( 1.64 sec) 2gly_EB-NEB.inp 49.32408422891449 OK ( 1.54 sec) 2gly_IT-NEB.inp 0.38518828458659 OK ( 1.41 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/NEB/regtest-1 (223 of 247) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-linearscaling (234 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604437 OK ( 1.87 sec) 2gly_DIIS-NEB.inp -2.62726002520179 OK ( 1.58 sec) 2gly_DIIS-SD-NEB.inp -0.92697352460279 OK ( 1.14 sec) 2gly_DIIS-SD-2.inp -1.06490775790879 OK ( 1.52 sec) 2gly_DIIS-DNEB.inp -1.91989337360981 OK ( 1.59 sec) 2gly_DIIS-SM.inp 1.75820641299369 OK ( 1.57 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/NEB/regtest-2 (220 of 247) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/SWARM/regtest-glbopt-1 (235 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-elpa H2O-6.inp -17.14603641576939 OK ( 0.71 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-elpa (233 of 247) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-field efield.inp - OK ( 0.29 sec) dfield.inp - OK ( 0.19 sec) efield_md.inp 0.374760458659E-02 OK ( 1.93 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-field (230 of 247) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/TAMC/regtest (236 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS (237 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564988 OK ( 3.11 sec) H2plus-rtp-1.inp -0.52809706564988 OK ( 1.24 sec) H2-rtp.inp -0.90223968349591 OK ( 2.02 sec) H2-emd.inp -0.902240019418E+00 OK ( 2.44 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 1.77 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 3.17 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-rtp-1 (217 of 247) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/NEB/regtest-3 (238 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615058 OK ( 3.14 sec) HeH-cdft-state-1.inp 0.048406444539 OK ( 4.17 sec) HeH-cdft-state-2-reversed.inp -1.819391902441 OK ( 4.41 sec) HeH-mixed-cdft-reversed-1.inp 616.641603573147 OK ( 1.23 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-cdft-3-1 (221 of 247) done in 17.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 7.36 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 4.13 sec) no-gapw-nics.inp 0.165144E+05 OK ( 2.84 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-nmr-3 (219 of 247) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QMMM/QS/regtest-lrigpw (240 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-lsroks (239 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555827 OK ( 0.52 sec) H-0.inp -0.319258384771667 OK ( 0.20 sec) H2-0.inp -0.993280881213762 OK ( 0.41 sec) H2.inp -0.037305167769230 OK ( 0.31 sec) H2O-MNDO.inp -12.913048351744973 OK ( 1.49 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/SE/regtest-3-1 (229 of 247) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/FE/regtest-2 (241 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.82 sec) CH3OH_periodic.inp 2.456029 OK ( 0.76 sec) graphite.inp -1.073313 OK ( 2.19 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.82 sec) graphite_REPEAT.inp 0.006058 OK ( 2.19 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-properties/resp (227 of 247) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-fftw (242 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 3.02 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 2.13 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/FE/regtest-3 (231 of 247) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-quip (243 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-quip Quip_Cu_LJ.inp 1232949.871903293998912 OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/Fist/regtest-quip (243 of 247) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524416963 OK ( 1.57 sec) h2o_pbe_mom_s1.inp -16.95846444424902 OK ( 1.49 sec) h2o_pbe_mom_s2.inp -16.85959056542187 OK ( 1.56 sec) h2o_pbe_mom_s3.inp -16.81975343064440 OK ( 1.46 sec) h2o_pbe_t1.inp -16.96729857609427 OK ( 1.93 sec) h2o_pbe_mom_t2.inp -16.87080862223539 OK ( 1.49 sec) h2o_pbe_mom_t3.inp -16.82720533369757 OK ( 1.50 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-mom-1 (222 of 247) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/ATOM/regtest-libxc (244 of 247) Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-sto (245 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 7.50 sec) he2_bug_disp.inp 0.144732E+03 OK ( 2.13 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-nmr-2 (228 of 247) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-ri-laplace-mp2-cubic (246 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 1.24 sec) 2gly_IT-NEB-res.inp 0.38518828458658 OK ( 1.29 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/NEB/regtest-3 (238 of 247) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-dm-ls-scf-4 (247 of 247) >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/ATOM/regtest-libxc C_tpss_libxc.inp -37.642908568791 OK ( 0.43 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/ATOM/regtest-libxc (244 of 247) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 1.04 sec) w3-filter.inp -51.14051793380913 OK ( 2.01 sec) w3-filter-2.inp -78.30555080270770 OK ( 0.73 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-linearscaling (234 of 247) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845332 OK ( 2.22 sec) opt-1.inp -.46916008E+03 OK ( 5.25 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-optbas (232 of 247) done in 10.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026095801 OK ( 2.95 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QMMM/QS/regtest-lrigpw (240 of 247) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.52 sec) LJ10_minhop_2.inp -0.28422123E-01 OK ( 0.38 sec) LJ10_mincrawl_1.inp -0.28422343E-01 OK ( 2.90 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/SWARM/regtest-glbopt-1 (235 of 247) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 2.80 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/FE/regtest-2 (241 of 247) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-fftw H2-big-1.inp -28.149134409271159 OK ( 2.49 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-fftw (242 of 247) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 1.56 sec) ch4-gapw-issc-2.inp 0.1124132863258248E+01 OK ( 1.78 sec) no-gapw-issc-1.inp 0.2411285287356505E+03 OK ( 2.35 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 1.10 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 1.72 sec) he-polar-1.inp 0.136258E+02 OK ( 0.55 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-spin-spin-1 (226 of 247) done in 14.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-lsroks O2.inp -31.43642997434281 OK ( 3.73 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-lsroks (239 of 247) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS C.inp -5.33863059845551 OK ( 7.32 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS (237 of 247) done in 9.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/TAMC/regtest dimer.inp -31.336010792552720 OK ( 8.09 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/TAMC/regtest (236 of 247) done in 10.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-sto H2O_t1.inp -75.65968909943136 OK ( 6.00 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-sto (245 of 247) done in 8.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.009948 OK ( 2.08 sec) H2O-VIB-MS-INT-2.inp 0.009948 OK ( 2.16 sec) vib-mixed.inp 2160.694012 OK ( 7.34 sec) dip-mixed.inp -17.248506334900600 OK ( 1.95 sec) vib-int-mixed.inp 2284.491113 OK ( 29.85 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-ot-1-vib (206 of 247) done in 48.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705902110 OK ( 1.10 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705902110 OK ( 0.89 sec) H2O-dft-ls-PROOT3.inp -17.031737715849740 OK ( 0.91 sec) H2O-dft-ls-PROOT4.inp -17.031737702667684 OK ( 0.90 sec) H2O-dft-ls-PROOT5.inp -17.031737600341970 OK ( 0.89 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706145986 OK ( 0.86 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706145986 OK ( 0.90 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706145986 OK ( 0.88 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706145911 OK ( 0.90 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706152420 OK ( 0.87 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-dm-ls-scf-4 (247 of 247) done in 15.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp -17.006591086720086 OK ( 8.92 sec) RI_laplace_cubic_MP2_CH3.inp -7.262098964944648 OK ( 10.53 sec) RI_laplace_cubic_MP2_CH3_svd.inp -7.262098964944649 OK ( 10.58 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-ri-laplace-mp2-cubic (246 of 247) done in 33.00 sec >>> /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.160043265155593 OK ( 6.70 sec) Cubic_RPA_H2O_check_filtering.inp -17.160043265154563 OK ( 6.46 sec) Cubic_RPA_H2O_check_group_sizes.inp -17.157441957458971 OK ( 5.87 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159935990806 OK ( 5.00 sec) Cubic_RPA_CH3.inp -7.415768771743434 OK ( 11.86 sec) Cubic_RPA_check_PAOs.inp -17.143887438888562 OK ( 7.04 sec) Cubic_RPA_H2O_standard_svd.inp -17.160037461528340 OK ( 6.32 sec) RPA_kpoints_H2O.inp -17.384611910789129 OK ( 74.74 sec) RPA_kpoints_H2O_non_zero_group_sizes.inp -17.384611923796520 OK ( 61.25 sec) RPA_kpoints_from_Gamma_H2O.inp -17.384614981816433 OK ( 33.74 sec) <<< /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/tests/QS/regtest-rpa-cubic-scaling (157 of 247) done in 227.00 sec -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/pdbg/TEST-local-pdbg-2019-10-17_11-03-51 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=118.8, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=50.0898, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=38.0112, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=22.471, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=14.216, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=7.498, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3267 Number of NEW tests 0 Total number of tests 3267 GREPME 0 0 3267 0 3267 X Summary: correct: 3267 / 3267; 29min Status: OK -------------------------------------------------------------------------- Regtest took 1763.00 seconds. -------------------------------------------------------------------------- Thu Oct 17 11:33:13 UTC 2019 *************************** testing ended ******************************** EndDate: 2019-10-17 11:33:14+00:00