StartDate: 2019-04-20 11:11:44+00:00 CpuId: Intel Core i7-5000 Extreme Edition (Haswell R2) / Xeon E5-x600 / Xeon E5-4800 / Xeon E5-8800 v3 (Haswell-EP), 22nm Trying to pull image cp2k-gcc5... success :-) #################### Running Image cp2k-gcc5 #################### ========== Fetching Git Commit ========== From https://github.com/cp2k/cp2k * branch 9b854928f9428404e08014e66c830cb9ebc75b77 -> FETCH_HEAD HEAD is now at 9b85492 Docker: Simplify ci_entrypoint.sh after CI refactoring CommitSHA: 9b854928f9428404e08014e66c830cb9ebc75b77 CommitTime: 2019-04-19 21:35:02 +0200 CommitAuthor: Ole Schütt CommitSubject: Docker: Simplify ci_entrypoint.sh after CI refactoring ========== Running Test ========== ========== Running Regtests ========== Discovering programs ... cd /workspace/cp2k/regtesting/local/ssmp; /workspace/cp2k/tools/regtesting/do_regtest -quick -arch local -version ssmp -cp2kdir ../../../ *************************** testing started ****************************** started on Sat Apr 20 11:12:19 UTC 2019 configuration: local-ssmp regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18 regtesting location last dir: /workspace/cp2k/regtesting/local/ssmp/LAST-local-ssmp ---------------------------- Settings ------------------------------------ maxtasks = 32 numprocs = 1 OMP_NUM_THREADS = 2 cp2k_run_prefix = cp2k_run_postfix = cp2k_prefix = /workspace/cp2k/regtesting/local/ssmp/../../..//exe/local/cp2k.ssmp cp2k_postfix = cp2k_version = ssmp dir_triplet = local job_max_time = 1800 leakcheck = NO doretest = no nobuild = build quick = quick noreset = reset shard = 1 / 1 skiptest = noskiptest do_unit_test = yes farming = no maxbuildtasks = 32 --------------------------- GIT ------------------------------------------ CommitSHA: 9b854928f9428404e08014e66c830cb9ebc75b77 Commmit SHA of submodule in exts/dbcsr: 6de25b481648968e56d3759715c7e61bcd9141fe Commmit SHA of submodule in exts/dbcsr/modules/tools/fprettify: 8f78aa8d3bcc2948f03bc3158ca8be7afe72f8f7 Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 679566c6a4b67d5484aafe2accd513b8bd9eacd8 CommitTime: 2019-04-19 21:35:02 +0200 CommitAuthor: Ole Schütt CommitAuthorEmail: ole@schuett.name CommitSubject: Docker: Simplify ci_entrypoint.sh after CI refactoring --------------------------- Resource limits ------------------------------ RESOURCE DESCRIPTION SOFT HARD UNITS AS address space limit unlimited unlimited bytes CORE max core file size 0 0 bytes CPU CPU time unlimited unlimited seconds DATA max data size unlimited unlimited bytes FSIZE max file size unlimited unlimited bytes LOCKS max number of file locks held unlimited unlimited locks MEMLOCK max locked-in-memory address space 65536 65536 bytes MSGQUEUE max bytes in POSIX mqueues 819200 819200 bytes NICE max nice prio allowed to raise 0 0 NOFILE max number of open files 1048576 1048576 files NPROC max number of processes unlimited unlimited processes RSS max resident set size unlimited unlimited bytes RTPRIO max real-time priority 0 0 RTTIME timeout for real-time tasks unlimited unlimited microsecs SIGPENDING max number of pending signals 115756 115756 signals STACK max stack size 8388608 unlimited bytes --------------------------- SELinux -------------------------------------- No SELinux installation found --------------------------- Preparations --------------------------------- Quick testing, no realclean --------------------------- ARCH-file ------------------------------------ CC = gcc CXX = g++ CPP = AR = ar -r FC = gfortran LD = gfortran # DFLAGS = -D__LIBXSMM -D__FFTW3 -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__LIBXC -D__SPGLIB -D__JSON # WFLAGS = -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only # FCDEBFLAGS = -ffree-form -std=f2008 -fimplicit-none CFLAGS = -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I'/usr/include' -I'/usr/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.10.0/include' -I/opt/cp2k-toolchain/install/spglib-1.12.2/include -I'/opt/cp2k-toolchain/install/json_fortran-7.0.0/include' $(DFLAGS) FCFLAGS = -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I'/usr/include' -I'/usr/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.10.0/include' -I/opt/cp2k-toolchain/install/spglib-1.12.2/include -I'/opt/cp2k-toolchain/install/json_fortran-7.0.0/include' $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) # LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -L'/usr/lib' -Wl,-rpath='/usr/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/libxsmm-1.10.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.10.0/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/json_fortran-7.0.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/json_fortran-7.0.0/lib' LIBS = -ljsonfortran -lsymspg -lxsmmf -lxsmm -ldl -lpthread -lxcf03 -lxc -Wl,-Bstatic -lderiv -lint -Wl,-Bdynamic -lfftw3 -lfftw3_omp -lopenblas -lstdc++ # FYPPFLAGS = -n --line-marker-format=gfortran5 -------------------------- Build-Tools ----------------------------------- =========== FC (ssmp) =========== gfortran --version GNU Fortran (Ubuntu 5.5.0-12ubuntu1) 5.5.0 20171010 Copyright (C) 2015 Free Software Foundation, Inc. GNU Fortran comes with NO WARRANTY, to the extent permitted by law. You may redistribute copies of GNU Fortran under the terms of the GNU General Public License. For more information about these matters, see the file named COPYING =========== CC (ssmp) =========== gcc --version gcc (Ubuntu 5.5.0-12ubuntu1) 5.5.0 20171010 Copyright (C) 2015 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 (ssmp) =========== 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 (ssmp) ========== 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 (ssmp) ========= /usr/bin/env python --version Python 2.7.15rc1 ----------------------- External Modules --------------------------------- DBCSR Version: 2.0.0-alpha1 (2019-04-16) ---------------------------- Modules ------------------------------------- Module system not installed. ------------------------ compiling cp2k ---------------------------------- make -j 32 ARCH=local VERSION=ssmp (make output is written to /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/make.out) make -j 32 ARCH=local VERSION=ssmp went fine (0 warnings) ------------------------ regtesting cp2k --------------------------------- ------------------------- dynamic libraries linked ----------------------- ldd /workspace/cp2k/regtesting/local/ssmp/../../..//exe/local/cp2k.ssmp : linux-vdso.so.1 (0x00007ffcaad99000) libjsonfortran.so.7.0 => /opt/cp2k-toolchain/install/json_fortran-7.0.0/lib/libjsonfortran.so.7.0 (0x00007f86c3042000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.12.2/lib/libsymspg.so.1 (0x00007f86c2df6000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007f86c2bf2000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007f86c29d3000) libfftw3.so.3 => /usr/lib/x86_64-linux-gnu/libfftw3.so.3 (0x00007f86c25d1000) libfftw3_omp.so.3 => /usr/lib/x86_64-linux-gnu/libfftw3_omp.so.3 (0x00007f86c23ca000) libopenblas.so.0 => /usr/lib/x86_64-linux-gnu/libopenblas.so.0 (0x00007f86c0124000) libgfortran.so.3 => /usr/lib/x86_64-linux-gnu/libgfortran.so.3 (0x00007f86bfdf3000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007f86bfa55000) libgomp.so.1 => /usr/lib/x86_64-linux-gnu/libgomp.so.1 (0x00007f86bf826000) libgcc_s.so.1 => /lib/x86_64-linux-gnu/libgcc_s.so.1 (0x00007f86bf60e000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007f86bf21d000) /lib64/ld-linux-x86-64.so.2 (0x00007f86c6818000) libgfortran.so.4 => /usr/lib/x86_64-linux-gnu/libgfortran.so.4 (0x00007f86bee3e000) libquadmath.so.0 => /usr/lib/x86_64-linux-gnu/libquadmath.so.0 (0x00007f86bebfe000) -------------------------------------------------------------------------- Copying tests into working directory ... Inside Docker, using normal copy ... done! CP2K supports: cp2kflags: omp libint fftw3 libxc xsmm libderiv_max_am1=5 libint_max_am=6 spglib json Skipping QS/regtest-cdft-hirshfeld-2 : missing required feature : parallel Skipping QS/regtest-cdft-hirshfeld-2 : missing required feature : mpiranks>1 Skipping SIRIUS/regtest-1 : missing required feature : sirius Skipping SIRIUS/regtest-1 : missing required feature : elpa Skipping SIRIUS/regtest-1 : missing required feature : scalapack Skipping SIRIUS/regtest-1 : missing required feature : sirius Skipping SIRIUS/regtest-1 : missing required feature : elpa Skipping SIRIUS/regtest-1 : missing required feature : scalapack Skipping QS/regtest-elpa-2 : missing required feature : elpa Skipping QMMM/QS/regtest-cdft : missing required feature : parallel Skipping QMMM/QS/regtest-cdft : missing required feature : mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 Skipping QS/regtest-rma : missing required feature : mpi3 Skipping QS/regtest-cdft-3 : missing required feature : parallel Skipping QS/regtest-cdft-3 : missing required feature : mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 Skipping QS/regtest-pexsi : missing required feature : pexsi Skipping QS/regtest-rma-3D : missing required feature : mpi3 Skipping QS/regtest-rma-3D : missing required feature : mpiranks==8 Skipping QS/regtest-rpa-cubic-scaling : missing required feature : mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 Skipping TMC/regtest_ana_on_the_fly : missing required feature : parallel Skipping TMC/regtest_ana_on_the_fly : missing required feature : mpiranks>2 Skipping TMC/regtest : missing required feature : parallel Skipping TMC/regtest : missing required feature : mpiranks>1 Skipping QS/regtest-elpa-qr : missing required feature : elpa_qr Skipping TMC/regtest_ana_post_proc : missing required feature : parallel Skipping TMC/regtest_ana_post_proc : missing required feature : mpiranks>1 Skipping QS/regtest-elpa : missing required feature : elpa Skipping Fist/regtest-quip : missing required feature : quip Skipping Fist/regtest-plumed2 : missing required feature : plumed2 Skipping QS/regtest-ri-laplace-mp2-cubic : missing required feature : mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/test/UNIT/libcp2k_unittest (1 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-cdft-hirshfeld (2 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/xTB/regtest-1 (3 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/UNIT/libcp2k_unittest (1 of 224) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/xTB/regtest-3 (5 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/xTB/regtest-2 (4 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/xTB/regtest-4 (6 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-almo-strong (7 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-cdft-5 (8 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-mp2-grad (11 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Pimd/regtest-1 (9 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-kp-2 (12 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Pimd/regtest-2 (10 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-pao-2 (13 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-tddfpt-2 (14 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-mp2-stress (16 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-p-efield (15 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-ri-rpa (17 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615058 OK ( 1.30 sec) He+-noconstraint.inp -2.05007934458371 OK ( 0.52 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.58 sec) HeH-cdft-1.inp 1.135281644087 OK ( 0.77 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.56 sec) HeH-cdft-3.inp 1.197176188900 OK ( 0.80 sec) HeH-cdft-4.inp 1.567706385954 OK ( 0.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-cdft-hirshfeld (2 of 224) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-kg (18 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216350390700 OK ( 0.78 sec) H2O-32-xtb-ls-2.inp -46.150675511195793 OK ( 0.33 sec) H2O-32-xtb-ls-3.inp -92.315985257822788 OK ( 0.47 sec) H2O-32-xtb-ls-4.inp -92.315984068217944 OK ( 0.75 sec) H2O-32-xtb-ls-5.inp -92.315984914010542 OK ( 1.04 sec) H2O-32-xtb-ls-6.inp -92.315984068217944 OK ( 1.04 sec) H2O-32-xtb-ls-7.inp -92.315984893449752 OK ( 1.02 sec) H2O-32-xtb-ls-8.inp -92.315984916734834 OK ( 0.76 sec) H2O-xtb-tc2-1.inp -92.315984190681604 OK ( 0.75 sec) H2O-xtb-tc2-2.inp -92.315984190681831 OK ( 0.92 sec) H2O-32-xtb-trs4.inp -46.150675543227514 OK ( 0.45 sec) H2O-32-xtb-trs4-dyn.inp -46.150675543227521 OK ( 0.81 sec) h2o_vib.inp 1467.812892 OK ( 1.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/xTB/regtest-4 (6 of 224) done in 17.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102482 OK ( 0.61 sec) He2H-cdft-state-1a.inp 1.594524947124 OK ( 1.68 sec) He2H-cdft-state-1b.inp 0.515235783264 OK ( 4.11 sec) He2H-cdft-state-2a.inp 1.994632273700 OK ( 3.74 sec) He2H-cdft-state-2b.inp 1.852668458844 OK ( 2.31 sec) He2H-mixed-cdft-1.inp -6.84813719583285 OK ( 1.97 sec) He2H-mixed-cdft-2.inp -7.90368524001614 OK ( 2.04 sec) He2H-mixed-cdft-3.inp -5.78009324693855 OK ( 1.81 sec) He2H-mixed-cdft-4.inp -6.73674733808093 OK ( 6.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-cdft-5 (8 of 224) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-gpw-8 (20 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-almo-strong atomic-water.inp -33.939454719891785 OK ( 9.50 sec) bn.inp -50.599959228858140 OK ( 10.64 sec) BNH2-sheet.inp -13.641848381243719 OK ( 12.94 sec) FH-chain.strong.inp -98.638850796080717 OK ( 2.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-almo-strong (7 of 224) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-gpw-4 (19 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-gpw-2-3 (21 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/xTB/regtest-3 NdF3.inp -16.30904020314352 OK ( 0.18 sec) h2o_rtp.inp -5.76549197065038 OK ( 3.46 sec) h2o_emd.inp -5.76506907932761 OK ( 9.92 sec) si8_wan.inp -14.36403405602334 OK ( 2.81 sec) si_kp.inp -14.75266668089123 OK ( 3.94 sec) tmol.inp -41.90853885813245 OK ( 1.42 sec) ch2o.inp -7.84456570305608 OK ( 0.36 sec) ch2o_print.inp -7.84456570305608 OK ( 0.66 sec) ch2o_cube.inp -7.21158537124032 OK ( 1.17 sec) ch2o_loc.inp -13.55045387785754 OK ( 1.70 sec) ch2o_mos.inp -7.21158537124032 OK ( 0.86 sec) si_print.inp -14.75266668089317 OK ( 3.92 sec) si_band.inp -14.75266668089317 OK ( 3.27 sec) H2O-geo-pdos.inp -5.76984102059289 OK ( 0.33 sec) graphite-stm.inp -7.91368202892393 OK ( 11.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/xTB/regtest-3 (5 of 224) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-sccs-3 (22 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665379895255 OK ( 12.28 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667238890011 OK ( 14.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-sccs-3 (22 of 224) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-gpw-5 (23 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010512329 OK ( 0.53 sec) H2O-field-gopt-lsd.inp -5.76962022533470 OK ( 3.32 sec) H2O-field.inp - OK ( 67.42 sec) H2O-field-lsd.inp -5.76948986139975 OK ( 1.02 sec) HF-field.inp -5.62817044142931 OK ( 1.57 sec) HF-field-gopt.inp -5.66007154642836 OK ( 0.74 sec) HF-field-debug.inp - OK ( 10.12 sec) HF-dfilter-debug.inp - OK ( 5.29 sec) HF-dfield-gopt.inp -5.66113975858278 OK ( 2.29 sec) HF-dfield.inp -5.66099020967573 OK ( 1.12 sec) HF-dfield-debug.inp - OK ( 5.89 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.22 sec) HF-loc-field-gopt.inp -5.66976248351310 OK ( 1.01 sec) HF-loc-field-debug.inp - OK ( 1.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/xTB/regtest-2 (4 of 224) done in 107.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-hfx (24 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 0.60 sec) ch2o_geo.inp -7.84652942485171 OK ( 0.26 sec) ch2o_lsd.inp -7.19650182424154 OK ( 1.41 sec) ch2o_smear.inp -7.19650182424155 OK ( 2.04 sec) tmol.inp -41.90853885813245 OK ( 1.07 sec) h2.inp -1.03458111733093 OK ( 0.43 sec) h2o-md.inp -185.15737385826529 OK ( 16.38 sec) h2o_str.inp -5.76530923252809 OK ( 4.19 sec) h2o-atprop.inp -185.17650219890038 OK ( 18.54 sec) h2o-atprop0.inp -187.45499307089048 OK ( 2.23 sec) si_geo.inp -14.55678348854957 OK ( 3.62 sec) si_kp.inp -14.75431646498735 OK ( 41.82 sec) h2o_dimer.inp -11.54506384130837 OK ( 1.00 sec) AdeThyvdW.inp -58.89501875211177 OK ( 31.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/xTB/regtest-1 (3 of 224) done in 131.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-hfx-2 (25 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420860681 OK ( 2.82 sec) H2O-field-gopt-lsd.inp -16.84348812830108 OK ( 4.73 sec) H2O-field.inp -15.90320150373300 OK ( 0.81 sec) H2O-field-lsd.inp -15.92914916395202 OK ( 1.19 sec) HF-field.inp -24.70767796237123 OK ( 5.10 sec) HF-field-gopt.inp -24.70292863028881 OK ( 12.97 sec) HF-field-debug.inp - OK ( 21.23 sec) HF-dfilter-debug.inp - OK ( 14.09 sec) HF-dfield-gopt.inp -24.70417205608723 OK ( 10.12 sec) HF-dfield.inp -24.70404339826417 OK ( 4.43 sec) HF-dfield-debug.inp - OK ( 23.09 sec) HF-loc-field.inp -24.70412191165732 OK ( 4.65 sec) HF-loc-field-gopt.inp -24.72100063320894 OK ( 13.39 sec) HF-loc-field-debug.inp - OK ( 10.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-p-efield (15 of 224) done in 135.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-7-1 (26 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759380190 OK ( 1.24 sec) H2O-sl.inp -16.68704759380183 OK ( 1.96 sec) H2O-lsd-c.inp -16.68704759380189 OK ( 1.52 sec) H2O-lsd-sl.inp -16.68704759380183 OK ( 1.98 sec) H2O-lsd-c_ic.inp -16.68704759380189 OK ( 1.55 sec) H2O-lsd-sl_ic.inp -16.68704759380183 OK ( 1.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-hfx-2 (25 of 224) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-mom-2 (27 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28412117 OK ( 0.72 sec) si8_broy_stm.inp -30.92831595105480 OK ( 3.20 sec) si8_broy_wc.inp 1902.3467418513 OK ( 2.38 sec) si8_broy_wc_crazy.inp 149.4749285604 OK ( 2.60 sec) si8_broy_wc_crazy_ene.inp 154.1072048901 OK ( 3.31 sec) si8_broy_dav_t300.inp -30.97124289401998 OK ( 3.15 sec) si8_broy_dav_t300_r.inp -31.06536104799919 OK ( 4.78 sec) si8_broy_dav_t5000_r.inp -31.15851464033114 OK ( 3.44 sec) si8_broy_dav_t300_lsd.inp -30.97300207092902 OK ( 6.28 sec) si8_broy_std_md.inp -31.06548770704125 OK ( 8.29 sec) si8_broy_dav_md.inp -31.07283550679334 OK ( 8.24 sec) si8_broy_davsparse_md.inp -31.06607603272771 OK ( 7.87 sec) si8_broy_ch.inp -30.95911274380949 OK ( 6.05 sec) mao_1.inp -34.30168601782039 OK ( 11.07 sec) mao_2.inp -34.30168601782026 OK ( 11.45 sec) mao_3.inp -34.30168601782029 OK ( 11.28 sec) mao_4.inp -16.76483187199732 OK ( 11.52 sec) mao_5.inp -17.15424637319669 OK ( 3.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-gpw-8 (20 of 224) done in 116.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-gw (28 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812326306 OK ( 0.97 sec) H2O_pao_exp.inp -17.202700832965441 OK ( 8.60 sec) H2O_pao_fock.inp -17.202700809205833 OK ( 14.08 sec) H2O_pao_rotinv.inp -17.202692125298743 OK ( 36.46 sec) H2O_pao_eq_prim.inp -17.202700829851949 OK ( 0.73 sec) H2O_pao_gth.inp -17.202684748184851 OK ( 16.99 sec) H2O_pao_exp_cluster.inp -17.202700830164325 OK ( 0.93 sec) H2O_pao_exp_cluster_sp.inp -17.202701914370611 OK ( 0.71 sec) H2O_pao_exp_sp.inp -17.202700340992433 OK ( 0.83 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 16.83 sec) H2O_pao_exp_hybrid.inp -17.202700830084254 OK ( 3.08 sec) H2O_pao_fock_hybrid.inp -17.202700806798699 OK ( 5.43 sec) H2O_pao_rotinv_hybrid.inp -17.202694072111377 OK ( 13.64 sec) H2O_pao_gth_hybrid.inp -17.202681595944739 OK ( 2.02 sec) H2O_ref2.inp -17.202822380853696 OK ( 1.70 sec) H2O_pao_rotinv_restart.inp -17.202811345560665 OK ( 1.68 sec) H2O_pao_check_grad.inp - OK ( 7.66 sec) H2O_pao_mixing.inp -17.204697953022379 OK ( 11.86 sec) H2O_pao_minimal.inp -17.140031230468164 OK ( 1.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-pao-2 (13 of 224) done in 152.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-rel (29 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764182 OK ( 4.49 sec) hcn_ts_r.inp 0.0841824085 OK ( 4.34 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 3.91 sec) hcn_ts_fix_e.inp -0.0641024135 OK ( 7.90 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 8.37 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 7.42 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 7.22 sec) hcn_md.inp -16.50121471893110 OK ( 5.37 sec) hcn_meta_coord.inp -16.65113632018291 OK ( 6.14 sec) hcn_meta_chaincoord.inp -16.64019903523835 OK ( 5.56 sec) hcn_meta_chaincoord_kind.inp -16.64019903523836 OK ( 5.61 sec) H2O_meta_pop.inp -17.15519746211697 OK ( 5.02 sec) H2O_meta_langevin.inp -17.16840570738759 OK ( 7.30 sec) Au13ico_mtd.inp -433.32355790138661 OK ( 9.74 sec) Au12_rmsd_AB_mtd.inp -397.79481882166635 OK ( 7.63 sec) Au12_rmsd_A_mtd.inp -397.77606915975326 OK ( 7.45 sec) H2O-tpss_lsd.inp -34.34058398102034 OK ( 5.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-gpw-2-3 (21 of 224) done in 115.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-admm-qps (30 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-mp2-stress H2O_stress_an.inp -8.33764719E-01 OK ( 29.63 sec) H2O_stress_numdiag_mme.inp -3.41718675E+00 OK ( 33.73 sec) H2_stress_num.inp -5.60066862E-01 OK ( 31.26 sec) H2_stress_num_mme.inp -5.49506490E-01 OK ( 33.17 sec) CH3_stress_an.inp 4.93436292E-01 OK ( 28.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-mp2-stress (16 of 224) done in 159.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-sccs-1 (31 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535885577 OK ( 1.07 sec) H2O-6.inp -17.14603641576939 OK ( 0.79 sec) H2-geo-1.inp -0.58531808516951 OK ( 0.70 sec) H2-geo-2.inp -1.12365243716354 OK ( 2.24 sec) H2-geo-3.inp -1.12364549811055 OK ( 2.40 sec) H2-geo-4.inp -1.09108573590440 OK ( 5.65 sec) H2-geo-5.inp -1.15154865141618 OK ( 14.51 sec) Cu.inp -64.51883502592331 OK ( 0.78 sec) H2O-debug-1.inp -8.12084591824418 OK ( 1.99 sec) H2O-debug-2.inp -16.00183627256370 OK ( 1.14 sec) H2O-debug-3.inp -15.74262975087414 OK ( 0.91 sec) H2O-debug-4.inp -15.74262975087414 OK ( 0.85 sec) C2H4-meta.inp -14.34735860769279 OK ( 1.08 sec) test-pdb.inp -115.77996962493091 OK ( 3.07 sec) H2O+SC.inp - OK ( 1.85 sec) spin_restraint.inp -4.63868802467224 OK ( 2.43 sec) H2O-meta_g.inp -17.16168353864566 OK ( 4.17 sec) H2O-meta_hydro.inp -77.65379785725595 OK ( 3.78 sec) H2O-7.inp -17.14737299477587 OK ( 1.77 sec) H2O_wavelet_free.inp -16.59417144697734 OK ( 1.44 sec) H2O_wavelet_free2.inp -16.58217277102577 OK ( 1.36 sec) H2O_wavelet_XZ.inp -16.58705134777257 OK ( 2.11 sec) NO2-EFG-1.inp 0.2895206349785440E+00 OK ( 1.47 sec) H2O-8.inp -16.99998002341023 OK ( 1.09 sec) H2O-9.inp -17.16151288983609 OK ( 4.98 sec) H.inp -0.40345508311902 OK ( 0.80 sec) basis_none_1.inp -17.10569678703719 OK ( 11.85 sec) basis_none_2.inp -17.11076726662860 OK ( 8.17 sec) cell-1.inp -21.0495583581 OK ( 0.99 sec) cell-2.inp -21.0496558677 OK ( 1.23 sec) He3_multi_ddapc.inp -7.33496693771911 OK ( 1.71 sec) N.inp -9.66927782045851 OK ( 0.53 sec) N_notfixedMM.inp -9.66080047890003 OK ( 0.51 sec) h2o-otdiag.inp -17.09951347001457 OK ( 2.04 sec) h2o-diag.inp -16.10105776220370 OK ( 0.37 sec) h2o-diag-sub.inp -17.10796281400149 OK ( 0.90 sec) h2o-otdiag-lsd.inp -12.43939517292118 OK ( 2.21 sec) H2O-extpot.inp -17.140002715561558 OK ( 5.40 sec) H-extpot.inp 0.367583149161544 OK ( 2.31 sec) H2O-analytic_vee.inp -17.165089831978850 OK ( 7.36 sec) H2O-read_cube.inp -17.165069594465525 OK ( 2.78 sec) 2H2O_meta_welltemp.inp -34.16302155141452 OK ( 2.83 sec) ND3_meta_welltemp.inp -11.80921591725916 OK ( 1.47 sec) H2O-gapw.inp -17.13880431623737 OK ( 1.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-gpw-4 (19 of 224) done in 132.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-kp-1 (32 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-kg H2_MD.inp -3.154884539306432 OK ( 12.12 sec) H2_MD-2.inp -3.154887392423551 OK ( 11.83 sec) H2_MD-3.inp -2.128219661816161 OK ( 7.38 sec) H2-libxc.inp -3.045352311648389 OK ( 1.32 sec) H2-libxc-ot.inp -3.045352311439546 OK ( 2.39 sec) H2-libxc-diag.inp -3.045352311652289 OK ( 1.36 sec) geo-phase-1.inp -2.229629395563626 OK ( 19.90 sec) geo-phase-2.inp - OK ( 0.17 sec) H2_KG-1.inp -3.085715086489011 OK ( 0.90 sec) H2_KG-2.inp -3.226998627263053 OK ( 3.78 sec) H2_H2O-xcLC.inp -18.143825547885857 OK ( 1.13 sec) H2_H2O-xcLLP.inp -18.143534964747051 OK ( 0.99 sec) H2_H2O-xcPW86.inp -18.143043340247040 OK ( 1.06 sec) H2_H2O-xcPW91.inp -18.142668216945406 OK ( 1.04 sec) H2_H2O-xcT92.inp -18.143724634599980 OK ( 1.11 sec) H2_H2O-xcLLP_ec.inp -18.1323810074 OK ( 1.04 sec) H2_H2O_ks.inp -18.130229622911163 OK ( 1.94 sec) H2_H2O_lsks.inp -18.130225854904943 OK ( 1.54 sec) H2_H2O_ec.inp -18.4641086282 OK ( 3.06 sec) H2_H2O_ecprim.inp -18.4071025433 OK ( 2.78 sec) 2H2O_ecmao.inp -34.0838901711 OK ( 10.38 sec) 2H2O_ecmao2.inp -34.5024586836 OK ( 54.05 sec) H2-none.inp -3.359679870926544 OK ( 1.92 sec) H2_H2O-vdW.inp -18.149003390914363 OK ( 1.18 sec) H2_H2O-lri.inp 0.00011458 OK ( 5.88 sec) H2_H2O-kglri.inp -18.315743004508757 OK ( 5.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-kg (18 of 224) done in 165.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-kp-3 (33 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300646945 OK ( 3.32 sec) si8_kerker.inp -31.15224294850919 OK ( 3.32 sec) si8_pulay.inp -31.16058546016091 OK ( 3.07 sec) si8_broy.inp -31.14863007616838 OK ( 3.37 sec) si8_pulay_md.inp -31.16148751725104 OK ( 12.02 sec) si8_pulay_skip.inp -31.16145405088853 OK ( 5.14 sec) si8_pulay_reduce.inp -31.16058546016080 OK ( 3.29 sec) si8_pulay_restore.inp -31.16058546016090 OK ( 3.26 sec) si8_pulay_inverse.inp -31.16058546016120 OK ( 3.19 sec) si8_pulay_inv_dbcsr.inp -31.16058546015968 OK ( 3.05 sec) si8_pulay_off.inp -33.01431207828639 OK ( 3.01 sec) si8_pmix_nosmear_mocubes.inp -31.18760296982244 OK ( 3.17 sec) si8_pulay_mocubes.inp -31.16058546016080 OK ( 3.13 sec) si7c_kerker_test4.inp -32.89092890918083 OK ( 3.62 sec) si7c_kerker_test4_nopmix.inp -32.96309487108208 OK ( 3.66 sec) si7c_pulay_gapw.inp -32.83710556023743 OK ( 4.61 sec) si7c_broy_gapw.inp -32.76991775855253 OK ( 5.58 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474205779 OK ( 6.50 sec) si7c_broy_gapw_a04_restart.inp -32.70494373736451 OK ( 1.45 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168871445 OK ( 6.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-gpw-5 (23 of 224) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-slab (34 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -17.082601806584648 OK ( 19.45 sec) H2O_grad_gpw.inp -17.082584774796295 OK ( 26.32 sec) H2_H2_no_freeHFX.inp -2.307711033963858 OK ( 8.49 sec) O2_dyn.inp -31.653804574525576 OK ( 28.91 sec) O2_dyn_mme.inp 0.62545275 OK ( 20.26 sec) CH3_dyn_screen.inp -7.038308165206479 OK ( 31.23 sec) MOM_MP2_geoopt.inp -16.803428293619262 OK ( 29.07 sec) H2O_MD_mme.inp -17.056807611536851 OK ( 16.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-mp2-grad (11 of 224) done in 184.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/ATOM/regtest-pseudo (35 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913258753 OK ( 12.62 sec) H2O_sccs_td_cd5_fg.inp -17.23638536454363 OK ( 13.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-sccs-1 (31 of 224) done in 28.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.85331 OK ( 28.56 sec) ch2o_pbe_rks_t_tddfpt.inp 3.17512 OK ( 27.80 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.90427 OK ( 35.84 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.15874 OK ( 28.05 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87158 OK ( 26.94 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.87076 OK ( 21.92 sec) no_pbe_uks_d_tddfpt.inp 0.12287 OK ( 14.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-tddfpt-2 (14 of 224) done in 187.00 sec Missing file TEST_FILES_RESET in DFTB/regtest-scc-2 ? Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/DFTB/regtest-scc-2 (37 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/DFTB/regtest-scc (36 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-kp-3 cc1.inp -45.38964266770501 OK ( 27.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-kp-3 (33 of 224) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-gpw-3 (38 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.160124539933669 OK ( 25.18 sec) RI_RPA_H2O_overlap_metric.inp -17.159915456243265 OK ( 18.13 sec) RI_RPA_CH3.inp -7.416548172701907 OK ( 29.21 sec) RI_RPA_H2O_SYRK.inp -17.160124539933786 OK ( 22.29 sec) RI_RPA_minimax_H_atom.inp -0.510122901484682 OK ( 4.53 sec) RI_RPA_H2O_minimax.inp -17.160123825539028 OK ( 22.07 sec) RI_RPA_H2O_im_time_minimax.inp -17.160043265155377 OK ( 5.09 sec) RI_RPA_H2O_PBE0.inp -17.137291323359335 OK ( 21.03 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.139647828523216 OK ( 25.75 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463745167 OK ( 4.06 sec) RPA_kpoints_H2O.inp -17.384611910789019 OK ( 14.93 sec) RPA_kpoints_H2O_non_zero_group_sizes.inp -17.384611923796417 OK ( 17.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-ri-rpa (17 of 224) done in 215.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 39.70 sec) Ar_2.inp -1055.79170847236787 OK ( 3.25 sec) Ar_3.inp -1055.30526447111106 OK ( 3.61 sec) Al_1_4.inp -8.27931596226336 OK ( 24.73 sec) H_sym.inp - OK ( 0.89 sec) cc1.inp -45.64761389790395 OK ( 27.73 sec) cc2.inp -46.03625569798459 OK ( 28.87 sec) C_bs.inp -11.26359819449280 OK ( 2.01 sec) C_band1.inp -45.08915810859662 OK ( 9.35 sec) C_band2.inp -45.08915810859661 OK ( 8.91 sec) C_band3.inp -45.08903830930089 OK ( 10.98 sec) ccn1.inp 12.8455 OK ( 7.78 sec) ccn2.inp 12.8456 OK ( 12.65 sec) ccn3.inp 3.7586 OK ( 3.92 sec) ccn4.inp 3.7586 OK ( 6.69 sec) cc2_lri.inp -55.63725191232936 OK ( 18.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-kp-2 (12 of 224) done in 215.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-gpw-1 (40 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-ot (39 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190629E-003 OK ( 40.78 sec) water-micro-helium-therminit.inp 1.0713749938279322E-003 OK ( 41.92 sec) w512_pint_nose.inp 9.5780711530208968 OK ( 2.38 sec) w512_pint_gle.inp -3.5646497002019930 OK ( 3.69 sec) w512_pint_pile.inp 0.86626194213357111 OK ( 5.50 sec) w512_pint_piglet.inp 74.121568533144981 OK ( 32.26 sec) w512_pint_qtb_fp0.inp 0.74500234403963006 OK ( 5.50 sec) w512_pint_qtb_fp1.inp 0.69230596409932055 OK ( 5.81 sec) w512_pint_qtb_fp1-1.restart 1.2482810107207918 OK ( 6.51 sec) centroid_velocity_init.inp 0.32999751991202309 OK ( 0.49 sec) he32_density.inp -6.8432379611996024E-005 OK ( 10.08 sec) he32_only_worm.inp -7.4218580526706106E-005 OK ( 27.18 sec) he32_only_worm_restart.inp -7.4132839644739615E-005 OK ( 10.05 sec) water-in-helium-worm.inp -4.2331644539129559E-004 OK ( 25.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Pimd/regtest-2 (10 of 224) done in 237.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-ps-implicit-2-1 (41 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954554 OK ( 0.60 sec) base2.inp -4.08611630192434 OK ( 3.35 sec) base3.inp -4.08519715577319 OK ( 6.62 sec) str1.inp -32.71070364300914 OK ( 3.76 sec) str2.inp -32.71070076838451 OK ( 21.75 sec) str3.inp -4.08511848831294 OK ( 17.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/DFTB/regtest-scc-2 (37 of 224) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-rtp-3 (42 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089170 OK ( 2.12 sec) H2O-hfx-2.inp -75.88215405089174 OK ( 2.61 sec) H2O-hfx-3.inp -75.90339016479419 OK ( 2.80 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 6.75 sec) CH-hfx-md-2.inp -0.382647034599E+02 OK ( 6.58 sec) H2O_pw.inp -3.7204188635 OK ( 3.85 sec) 4H2O-disk.inp -301.75610704460968 OK ( 6.11 sec) 4H2O-mix-disk-ram.inp -301.75610704462866 OK ( 5.98 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704462224 OK ( 15.61 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 14.62 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 10.10 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 10.22 sec) H2O-hfx-atprop.inp -16.95511512921176 OK ( 2.12 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 10.14 sec) H2O-hfx-ls-rtp.inp -16.83980778496523 OK ( 5.24 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496522 OK ( 4.95 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 9.15 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 13.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-hfx (24 of 224) done in 138.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-dft-vdw-corr-3 (43 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-rel h2o-1.inp -75.93975427734583 OK ( 5.17 sec) h2o-2.inp -75.93978939364101 OK ( 5.71 sec) h2o-3.inp -75.94409355382660 OK ( 16.96 sec) h2o-4.inp -75.95928404015527 OK ( 16.73 sec) h2o-5.inp -75.51398967167626 OK ( 17.89 sec) Hg_rel.inp -19596.66535595530149 OK ( 37.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-rel (29 of 224) done in 103.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-opt (44 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24953726498480 OK ( 18.20 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94460291504248 OK ( 19.44 sec) h2o_pbe0_admm-none_mom_s2.inp -16.85700206144971 OK ( 21.27 sec) h2o_pbe0_admm-none_t1.inp -16.95601021348503 OK ( 30.63 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87732775152199 OK ( 26.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-mom-2 (27 of 224) done in 118.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-hfx-block (45 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 2.03 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 1.94 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 2.07 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 3.13 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 3.48 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 2.06 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 1.97 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 2.08 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.11 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.24 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.31 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 0.94 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.14 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 0.99 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 1.04 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 1.00 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 2.22 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 2.29 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 2.28 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 2.15 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 2.37 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 2.36 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 3.28 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 2.25 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 2.00 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 1.95 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 1.92 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 2.18 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 2.14 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 2.25 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 2.25 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 2.21 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 2.23 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 2.31 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 2.26 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 4.57 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 4.56 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 5.24 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 5.04 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 3.71 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 9.60 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 3.75 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 3.70 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 1.11 sec) UO2-4x4x4-core-shell-debug.inp 0.0000138824 OK ( 2.25 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 1.31 sec) UO2-4x4x4-autofit.inp -948.240950200138286 OK ( 1.31 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.17 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.32 sec) UO2-2x2x2-coord-0.inp -77.461096471996470 OK ( 0.19 sec) UO2-2x2x2-coord-1.inp -77.461096471996399 OK ( 0.17 sec) UO2-2x2x2-coord-2.inp -77.461096471996399 OK ( 0.26 sec) UO2-2x2x2-coord-3.inp -77.461096471996427 OK ( 0.19 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482420359 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-7-1 (26 of 224) done in 128.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-ls-rtp (46 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.137164502743687 OK ( 22.41 sec) G0W0_H2O_PBE_ev_sc.inp -17.102011700629632 OK ( 21.03 sec) G0W0_OH_PBE_ev_sc.inp -16.449688522983553 OK ( 21.83 sec) G0W0_H2O_PBE_ev_sc_RI_HFX.inp -13.159626708388965 OK ( 19.91 sec) G0W0_H2O_PBE_periodic.inp -17.143194694012351 OK ( 12.19 sec) G0W0_H2O_PBE_pade.inp 16.38 OK ( 19.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-gw (28 of 224) done in 120.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QMMM/SE/regtest-force-mixing (47 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74956799 OK ( 18.98 sec) hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 19.27 sec) hbn3_1h2o_dipcor_ff.inp 13.98723226 OK ( 19.71 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.32531993 OK ( 19.83 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 18.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-slab (34 of 224) done in 98.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-xc (48 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083552063 OK ( 9.76 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083417576 OK ( 28.24 sec) H2O-ADMMP-OPTX.inp -16.85527517093383 OK ( 2.80 sec) H2O-ADMMS.inp -16.85334183947313 OK ( 3.68 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905327 OK ( 27.45 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257188 OK ( 37.34 sec) O2-triplett-ADMMS.inp -31.21968910676658 OK ( 8.07 sec) H2O-ADMMS-OPTX.inp -16.85655784132825 OK ( 3.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-admm-qps (30 of 224) done in 124.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-kp-1 c_1.inp -45.10384660417796 OK ( 8.61 sec) c_2.inp -45.68042106170792 OK ( 18.30 sec) c_3.inp -45.66762356228010 OK ( 11.00 sec) c_4.inp -45.66762356228008 OK ( 10.82 sec) c_5.inp -46.02680478900353 OK ( 6.55 sec) c_6.inp -45.65758013574600 OK ( 6.46 sec) c_gapw.inp -302.06260708401169 OK ( 15.75 sec) c_gapwxc.inp -45.66746891705025 OK ( 12.90 sec) cn_1.inp -49.27303752713937 OK ( 14.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-kp-1 (32 of 224) done in 108.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-hfx-wfn-fitting (49 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-tddfpt (50 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-gpw-1 Ar.inp -21.04944232945006 OK ( 0.69 sec) NO2_lsd.inp -41.80953286582597 OK ( 1.86 sec) Ar-2.inp -21.04944232945006 OK ( 0.79 sec) Ar-3.inp -21.04610871679238 OK ( 0.48 sec) H2O_tddfpt.inp - OK ( 2.63 sec) H2O-tddfpt-saop.inp -17.25120086999037 OK ( 5.91 sec) Ar-4.inp -21.02354170107187 OK ( 1.16 sec) Ar-5.inp -20.99356122928001 OK ( 0.54 sec) pyridine.inp -57.88808977114640 OK ( 1.39 sec) Ar-12.inp -20.98454527375585 OK ( 0.16 sec) Ar-6.inp -63.10192148105190 OK ( 0.37 sec) Ar-7.inp -63.10192148105186 OK ( 0.48 sec) Ar-8.inp -63.10192148105187 OK ( 0.41 sec) Ar-9.inp -63.29915444324063 OK ( 0.72 sec) Ar-10.inp -63.29916456439324 OK ( 0.77 sec) Ar-11.inp -63.29916456439326 OK ( 0.87 sec) Ar-13.inp -21.19887771998747 OK ( 1.93 sec) K2.inp -0.37652979291129 OK ( 1.67 sec) H2.inp -1.06345574964568 OK ( 0.28 sec) H2O-geoopt.inp -17.15265558923486 OK ( 1.42 sec) H2O-fixed.inp -17.15247383311389 OK ( 1.37 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.44 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.52 sec) H2-inpp.inp - OK ( 0.47 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.41 sec) core_pp_1.inp -17.06757316657722 OK ( 0.26 sec) core_pp_2.inp -16.52445511125475 OK ( 0.52 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.07 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.51 sec) Ar-fine-1.inp -21.10344502369165 OK ( 0.39 sec) H2O-none.inp -17.64549062021286 OK ( 0.22 sec) H2O-noheader.inp -17.64549062021286 OK ( 0.22 sec) h4.t1.inp -2.09271001057167 OK ( 0.33 sec) h4.t2.inp -1.16908577342979 OK ( 0.53 sec) h4.t3.inp -2.02728809228231 OK ( 0.43 sec) h4.t4.inp 2.20545334176722 OK ( 0.63 sec) h4.t5.inp -2.09271001057167 OK ( 0.35 sec) h2.t1.inp -1.13667556231480 OK ( 4.19 sec) h2.t2.inp -1.13667556231480 OK ( 3.92 sec) Li2-0-SCF-PBE.inp -3.49794779473778 OK ( 17.89 sec) Li2-1-nSCF-EV.inp -3.56444711606908 OK ( 0.71 sec) Li2-2-nSCF-EV93.inp -3.88603502173859 OK ( 0.81 sec) Li2-3-nSCF-EV93.inp 0.054495957291 OK ( 0.69 sec) Li2-4-nSCF-EV93.inp -0.128988862489 OK ( 0.83 sec) Ne_debug.inp -34.33457110273915 OK ( 2.08 sec) ghost_md.inp 0.00000000000000 OK ( 2.31 sec) hf.inp -19.51410572369114 OK ( 0.53 sec) He_PBE.inp -1.14398524502663 OK ( 1.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-gpw-1 (40 of 224) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-libxc (51 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-gpw-3 H+.inp 0.01842623370778 OK ( 0.71 sec) H+.TI.inp 0.01842623370778 OK ( 0.60 sec) He2H-.inp -0.64219584509871 OK ( 0.47 sec) H+-bloechl.inp 0.01842328533384 OK ( 0.37 sec) He2H-bloechl-md.inp -0.53855807719800 OK ( 0.70 sec) He2H-bloechl.inp -0.33998448719897 OK ( 0.46 sec) H2O-bloechl.inp -17.15579833538235 OK ( 2.33 sec) H2O-bloechl-Spl.inp -17.15578542659986 OK ( 2.70 sec) H2O-bloechl-restraint.inp -17.14839328275221 OK ( 3.32 sec) CN.inp 0.751382 OK ( 0.53 sec) rsgrid-dist-1.inp -1.71460240870923 OK ( 2.17 sec) 2H2O_bsse.inp -0.000221 OK ( 1.37 sec) 2H2O_bsse_r.inp -0.000221 OK ( 0.97 sec) 3H2O_bsse.inp -1.271091 OK ( 2.92 sec) 3H2O_bsse_multi_LIST.inp -1.271091 OK ( 2.77 sec) OH-H2O-bsse.inp -0.112213 OK ( 5.74 sec) H2O-langevin-1.inp -17.14549194477159 OK ( 0.93 sec) H2O-langevin-2.inp -17.14566019283183 OK ( 0.69 sec) H2O-ref-1.inp -17.14023455321827 OK ( 1.28 sec) H2O-ref-2.inp -17.14023455852142 OK ( 0.61 sec) H2O-ata.inp -17.14619644954589 OK ( 0.83 sec) CN-lowdin.inp 1.000000 OK ( 0.54 sec) H-ROKS.inp -0.47437344090953 OK ( 0.75 sec) N-ROKS.inp -9.72861898224371 OK ( 0.83 sec) O2-ROKS.inp -31.86289250210090 OK ( 2.82 sec) H+solv1.inp -0.10460403923648 OK ( 1.99 sec) H2O-solv.inp -14.76967241572262 OK ( 2.15 sec) H2O-solv2.inp -14.76967241572261 OK ( 2.33 sec) H2O-xc_none.inp -13.34544335665427 OK ( 1.27 sec) dynamics.inp -15.53408184185388 OK ( 0.31 sec) CH3OH.inp - OK ( 0.57 sec) rsgrid-dist-2.inp -17.15330028497962 OK ( 1.83 sec) rsgrid-dist-3.inp -16.47649111001147 OK ( 1.67 sec) dynamics-2.inp -17.19699427513456 OK ( 2.15 sec) ghost_overlap.inp -17.10554013166117 OK ( 2.09 sec) ghost_overlap_vdw.inp -17.10561530236842 OK ( 1.60 sec) NO2-mulliken.inp 1.000000 OK ( 2.48 sec) NO2-lowdin.inp 1.000000 OK ( 2.22 sec) O2-UKS-GPW-relax_multip.inp -31.86509210046759 OK ( 0.77 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069235403 OK ( 5.87 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209571109 OK ( 12.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-gpw-3 (38 of 224) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-ps-implicit-2-2 (52 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-ot C2H4-init.inp -12.67942274233262 OK ( 0.41 sec) C2H4.inp -13.40449179372098 OK ( 1.87 sec) He2_ddapc_constraint.inp -5.12409717641070 OK ( 2.15 sec) He2_ddapc_constraint-2.inp -45.93909988469509 OK ( 2.01 sec) He2_ddapc_constraint-3.inp -6.83736408113770 OK ( 2.58 sec) He2_none.inp -5.14307655580281 OK ( 1.25 sec) He2_none_full_all.inp -5.14633419449010 OK ( 2.40 sec) He2_none_full_single.inp -5.14635296460526 OK ( 1.95 sec) He2_none_full_inverse.inp -5.14635321475193 OK ( 2.25 sec) He2_lumos.inp - OK ( 6.06 sec) H2O-geo-ot-evals.inp -16.79779859561399 OK ( 0.98 sec) H2O-geo-ot-mols.inp -33.56384349082023 OK ( 2.09 sec) H2O-geo-ot-pdos.inp -17.11010057083332 OK ( 3.73 sec) H2O-geo-pdos.inp -17.11090886162136 OK ( 3.07 sec) H2O-geo-pdos_comp.inp -17.11090886166302 OK ( 4.56 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083330 OK ( 5.70 sec) H2O-geo-pdos_comp_list.inp -17.11090886166300 OK ( 4.75 sec) H2O-geo-ot-lumo-all.inp -17.08951226957502 OK ( 3.59 sec) sic_ddapc_rt.inp -13.49756230179636 OK ( 1.04 sec) He2_ddapc_constraint-4.inp -5.11306984458348 OK ( 2.10 sec) H2-BECKE-MD.inp -1.22343353229853 OK ( 8.80 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115981 OK ( 4.93 sec) sic_energy.inp -16.68885651350376 OK ( 0.74 sec) C2H4-elf.inp -13.40989428665442 OK ( 1.93 sec) He_a_xyz.inp -2.79892971636464 OK ( 0.22 sec) He_a_xz.inp -2.79892418663782 OK ( 0.20 sec) He_a_yz.inp -2.79892418663782 OK ( 0.26 sec) He_a_xy.inp -2.79892418663782 OK ( 0.18 sec) He_a_x.inp -2.79893091482718 OK ( 0.20 sec) He_a_y.inp -2.79893091482718 OK ( 0.45 sec) He_a_z.inp -2.79893091482718 OK ( 0.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-ot (39 of 224) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QMMM/QS/regtest-1 (53 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732554 OK ( 0.25 sec) ch2o-2.inp -5.75087368892706 OK ( 0.10 sec) ch2o-3.inp -5.75463060809440 OK ( 0.39 sec) H+.inp 0.23499952947293 OK ( 0.39 sec) ch2o-4.inp -5.75087369849489 OK ( 0.32 sec) ch2o-5.inp -5.75463063389104 OK ( 0.99 sec) ch2o.inp -5.75087391751537 OK ( 0.11 sec) ch2o-r.inp -5.75087391754637 OK ( 0.09 sec) ch2o-p.inp -5.75087391754636 OK ( 0.12 sec) co.inp -5.04980895105759 OK ( 0.06 sec) h2o-1.inp -130.55701160134765 OK ( 2.95 sec) h2o-2.inp -130.54671489579820 OK ( 2.12 sec) h2o-3.inp -130.53135445145833 OK ( 2.57 sec) h2o-4.inp -130.55701245809573 OK ( 2.94 sec) h2o.inp -130.41378131485675 OK ( 1.24 sec) h2o_hb_corr.inp -12.22019537999130 OK ( 1.64 sec) ch2o-ot1.inp -5.75817760657274 OK ( 0.14 sec) ch2o-ot2.inp -5.60300975790435 OK ( 0.11 sec) ch2o-ot3.inp -5.74238713882779 OK ( 0.18 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.18 sec) ch2o-ot6.inp -5.72519022607778 OK ( 0.13 sec) h2o-5.inp -130.55701160134765 OK ( 3.28 sec) test-lsd.inp -5.75878702495213 OK ( 0.69 sec) fa_atprop.inp -5.75463073188988 OK ( 0.29 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.11 sec) h2o_atprop.inp -130.55609411129305 OK ( 8.33 sec) h2o_md.inp -130.43511524968491 OK ( 5.54 sec) h2o_emd.inp -4.06522754234820 OK ( 1.68 sec) h2o_rtp.inp -4.06552855730937 OK ( 0.75 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 2.60 sec) h2o_hb_corr_1.inp -12.22019537999130 OK ( 1.53 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 1.64 sec) h2o_disp1.inp -130.41378131485675 OK ( 1.63 sec) h2o_disp2.inp -130.75835613183949 OK ( 1.69 sec) h2o_disp3.inp -130.76542984866680 OK ( 7.06 sec) h2o-6.inp -131.25337252595818 OK ( 6.25 sec) h2o-7.inp -131.26536755467666 OK ( 9.43 sec) h2o-atprop1.inp -130.77763634728404 OK ( 10.24 sec) h2o-atprop2.inp -131.68099550861831 OK ( 10.63 sec) h2o-atprop3.inp -131.33465894123006 OK ( 6.28 sec) c_kp1.inp -13.76936383448729 OK ( 10.46 sec) c_kp2.inp -13.76786043591554 OK ( 8.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/DFTB/regtest-scc (36 of 224) done in 125.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-gpw-6-2 (54 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718077E-002 OK ( 0.14 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629502E-002 OK ( 0.21 sec) h2o_pint_qs_nve.inp -17.137404051108671 OK ( 9.47 sec) h2o_pint_qs_nose.inp -17.129537082523925 OK ( 10.80 sec) h2o_pint_qs_nose_restart.inp -17.129536882869260 OK ( 10.04 sec) h2o_pint_exact_harm.inp 2.8526159182178231E-003 OK ( 0.18 sec) h2o_pint_rpmd.inp 1.1503487725277858E-002 OK ( 0.15 sec) he32_only.inp -6.8432379611996024E-005 OK ( 52.65 sec) he32_only_restart.inp -6.9355037438371280E-005 OK ( 52.19 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 49.52 sec) water-in-helium-restart.inp 1.0716120146125447E-003 OK ( 46.38 sec) water-in-helium-lastforce.inp 1.0708166830830544E-003 OK ( 48.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Pimd/regtest-1 (9 of 224) done in 312.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-12 (55 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105673131 OK ( 30.44 sec) H2plus2_implicit_md.inp -0.480570779543833 OK ( 20.85 sec) Hplus_dbl_cstr_md.inp -0.240556884150051 OK ( 11.58 sec) H2O_dbl_cstr_otcg.inp -17.21985837788912 OK ( 14.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-ps-implicit-2-1 (41 of 224) done in 80.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718461 OK ( 3.75 sec) wfn_mix_1.inp -16.04727317022988 OK ( 1.75 sec) wfn_mix_2.inp -17.19408422718462 OK ( 7.21 sec) wfn_mix_loc-0.inp -17.18852591875699 OK ( 5.16 sec) wfn_mix_loc-1.inp -16.86459883778800 OK ( 2.99 sec) wfn_mix_loc_mark-0.inp -17.18852591875699 OK ( 5.84 sec) wfn_mix_loc_mark-1.inp -16.75084004876581 OK ( 2.05 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 4.84 sec) H2O-delta-01.inp -16.81088193410585 OK ( 9.33 sec) H2O-delta-02.inp -17.17819891050733 OK ( 4.45 sec) H2O-delta-03.inp -16.81088185881393 OK ( 10.31 sec) H2O-delta-04.inp -17.17819854564470 OK ( 4.60 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 5.17 sec) H2O_added_mos_emd.inp -17.16616425765394 OK ( 3.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-rtp-3 (42 of 224) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-lvlshift (56 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-plus_u (57 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/ATOM/regtest-pseudo C-HF-q4.inp 0.0493498895 OK ( 22.17 sec) H-B3LYP-q1.inp 2.5421529672 OK ( 19.07 sec) O-B97-q6.inp 0.0006817004 OK ( 18.22 sec) O-PBE0-q6.inp 2055.4452085671 OK ( 34.56 sec) O_KG.inp 0.9385716533E-01 OK ( 0.08 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.09 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.41 sec) C_nlcc_3.inp 21.5229212220 OK ( 6.41 sec) C_nlcc_4.inp 1226.0173867018 OK ( 38.49 sec) upf1.inp -5.352864657647 OK ( 1.75 sec) upf2.inp -5.363886120382 OK ( 1.13 sec) ecp1.inp -5.362932801635 OK ( 0.07 sec) ecp2.inp -5.362932801635 OK ( 0.17 sec) ecp3.inp -14.882766372377 OK ( 0.20 sec) C_basis1.inp -37.747721651890 OK ( 0.26 sec) C_basis2.inp -37.728835366125 OK ( 0.06 sec) C_basis3.inp -13.923782735900 OK ( 0.32 sec) C_grb.inp -5.360945665362 OK ( 0.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/ATOM/regtest-pseudo (35 of 224) done in 151.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.03330689863475 OK ( 5.72 sec) argon06.inp -85.19494678034604 OK ( 3.01 sec) argon07.inp -85.02985035983622 OK ( 6.83 sec) argon08.inp -85.02799062154801 OK ( 6.73 sec) argon09.inp -85.03363749232176 OK ( 3.44 sec) argon10.inp -85.03362446785526 OK ( 3.44 sec) argon11.inp -84.67837136853494 OK ( 7.38 sec) argon12.inp -84.67843111943684 OK ( 9.25 sec) argon13.inp -84.82011419805067 OK ( 5.61 sec) argon14.inp -84.69943317947252 OK ( 3.20 sec) argon-beef.inp -42.46387625350552 OK ( 11.72 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.37 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 1.91 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 6.76 sec) dftd3bj_t4.inp -84.2983390350 OK ( 4.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-dft-vdw-corr-3 (43 of 224) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-embed (58 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-ps-implicit-1-3 (59 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543682 OK ( 0.59 sec) geo_opt_cg_2pnt.inp -35.282422123859810 OK ( 0.39 sec) geo_opt_cg_fit.inp -35.282422125840021 OK ( 0.86 sec) geo_opt_cg_gold.inp -35.282422125930843 OK ( 0.76 sec) geo_opt_lbfgs.inp -35.282422125160863 OK ( 0.25 sec) cell_opt_direct_bfgs.inp -35.644084205321619 OK ( 0.73 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340818 OK ( 0.79 sec) cell_opt_direct_cg_gold.inp -35.644084195146903 OK ( 2.30 sec) cell_opt_direct_lbfgs.inp -35.644084204239270 OK ( 0.46 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653742 OK ( 2.91 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084151210720 OK ( 1.47 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203938192 OK ( 3.48 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084174526540 OK ( 2.43 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084198450152 OK ( 1.10 sec) cs_geo_opt_bfgs.inp -34.165775691655007 OK ( 0.44 sec) cs_geo_opt_cg_2pnt.inp -34.165775860242192 OK ( 0.45 sec) cs_geo_opt_cg_fit.inp -34.165775838192310 OK ( 1.38 sec) cs_geo_opt_cg_gold.inp -34.165775835825713 OK ( 1.21 sec) cs_geo_opt_lbfgs.inp -34.165775670048298 OK ( 0.24 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233455 OK ( 0.90 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049048 OK ( 0.80 sec) cs_cell_opt_direct_cg_gold.inp -34.187395869392276 OK ( 2.79 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212128 OK ( 0.40 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767926 OK ( 1.55 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395701786841 OK ( 1.26 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859441708 OK ( 1.85 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395864983642 OK ( 1.44 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395838400526 OK ( 1.50 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867265730 OK ( 0.57 sec) cell_sym_cubic.inp -129.122479137537709 OK ( 2.66 sec) cell_sym_hexagonal.inp -129.052065327408485 OK ( 3.06 sec) cell_sym_monoclinic.inp -129.286370242282089 OK ( 2.78 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702807352 OK ( 2.45 sec) cell_sym_none.inp -129.286370237697639 OK ( 2.83 sec) cell_sym_orthorhombic.inp -129.286369452497098 OK ( 2.42 sec) cell_sym_rhombohedral.inp -129.034371050824177 OK ( 2.13 sec) cell_sym_tetragonal_ab.inp -129.236924441637143 OK ( 2.26 sec) cell_sym_tetragonal_ac.inp -129.221951293452690 OK ( 2.30 sec) cell_sym_tetragonal_bc.inp -129.123186086827616 OK ( 2.12 sec) cell_sym_tetragonal.inp -129.236924439473484 OK ( 2.32 sec) cell_sym_triclinic.inp -129.286370340493704 OK ( 2.95 sec) cell_opt_constraint_none.inp -1210.562919202522835 OK ( 1.53 sec) cell_opt_constraint_xy.inp -1210.460826328285521 OK ( 1.42 sec) cell_opt_constraint_z.inp -1210.524637046929683 OK ( 1.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-opt (44 of 224) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-admm-4 (60 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104414315 OK ( 13.99 sec) H2-block-02.inp -5.92585104414315 OK ( 12.81 sec) H2-block-03.inp -5.92585104414315 OK ( 13.44 sec) H2-block-04.inp -5.92585104414315 OK ( 13.62 sec) H2-block-05.inp -6.05772455347402 OK ( 3.49 sec) H2-block-06.inp -5.79943194406138 OK ( 27.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-hfx-block (45 of 224) done in 88.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.604250E+00 OK ( 3.07 sec) H2O_tddfpt-t-1.inp 0.300284E+00 OK ( 3.91 sec) NO_tddfpt-s-1.inp 0.399639E+00 OK ( 9.26 sec) NO_tddfpt-t-1.inp 0.375303E+00 OK ( 9.42 sec) H2O_tddfpt-s-2.inp 0.547986E+00 OK ( 2.62 sec) H2O_tddfpt-t-2.inp 0.548674E+00 OK ( 3.48 sec) NO_tddfpt-t-2.inp 0.409701E+00 OK ( 10.26 sec) H2O_tddfpt-s-3.inp 0.549866E+00 OK ( 2.37 sec) H2O_tddfpt-t-3.inp 0.588369E+00 OK ( 3.79 sec) NO_tddfpt-s-3.inp 0.504784E+00 OK ( 8.06 sec) NO_tddfpt-t-3.inp 0.443382E+00 OK ( 10.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-tddfpt (50 of 224) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-gw-ic-model (62 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.02 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.08 sec) 1He_PBE0.inp -2.894541926125 OK ( 0.03 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.02 sec) 3He_PBE.inp -1.898978064584 OK ( 0.02 sec) 3He_PBEsol.inp -1.865368393941 OK ( 0.04 sec) 3He_PBE0.inp -1.898189558770 OK ( 0.02 sec) 3He_PBEsol0.inp -1.874085008704 OK ( 0.02 sec) 1Ne_PBE.inp -128.831202892088 OK ( 0.03 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.02 sec) 1Ne_PBE0.inp -128.836041444427 OK ( 0.04 sec) 1Ne_PBEsol0.inp -128.596981446280 OK ( 0.03 sec) 1H2_PBE.inp -1.15888443194966 OK ( 13.48 sec) 3H2_PBE.inp -0.79527067237464 OK ( 23.23 sec) 1H2_PBEsol.inp -1.14060061541862 OK ( 13.57 sec) 3H2_PBEsol.inp -0.77570074529717 OK ( 23.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-xc (48 of 224) done in 79.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964072622 OK ( 12.14 sec) CH3-PBE0.inp -7.36936246289270 OK ( 8.51 sec) CH3-PBE0_TC.inp -7.35880126708412 OK ( 23.50 sec) CH4-HSE06.inp -8.07752172778341 OK ( 8.31 sec) CH4-PBE0.inp -8.07859057522335 OK ( 6.72 sec) CH4-PBE0_TC.inp -8.06493647353862 OK ( 15.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-hfx-wfn-fitting (49 of 224) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-almo-md (63 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-pao-1 (64 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/ATOM/regtest-1 (61 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055441 OK ( 3.74 sec) H2O-ls-emd-ewindow.inp 0.05293807927657 OK ( 2.96 sec) H2O-ls-emd-ngs.inp -17.02550719537104 OK ( 1.46 sec) H2O-ls-rtp-bch.inp -17.08907706661390 OK ( 1.46 sec) H2O-ls-rtp.inp -17.08907732640687 OK ( 2.64 sec) H2O-ls-rtp-scf-restart.inp -17.08907732640687 OK ( 0.68 sec) H2O-ls-emd-scf-restart.inp -17.08906866055442 OK ( 0.91 sec) H2O-ls-emd-mcweeny.inp -17.08906866055452 OK ( 3.70 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336019 OK ( 1.12 sec) emd-KG.inp -18.11820168793887 OK ( 2.07 sec) H2plus-ls-rtp.inp -0.52809706445746 OK ( 1.85 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 1.99 sec) H2O-ls-emd-mixing.inp -17.08894042535948 OK ( 6.07 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556817139 OK ( 61.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-ls-rtp (46 of 224) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-ri-mp2 (65 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886947 OK ( 22.98 sec) H2O_mixed_periodic_planar.inp -17.23057683721554 OK ( 26.52 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192664 OK ( 16.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-ps-implicit-2-2 (52 of 224) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-almo-2 (66 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.664207876421E+03 OK ( 89.07 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 20.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QMMM/SE/regtest-force-mixing (47 of 224) done in 112.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205271997 OK ( 0.32 sec) H2O-qmmm-gauss-1.inp -16.70851092183910 OK ( 5.22 sec) H2O-qmmm-gauss-2.inp -16.86188849951898 OK ( 0.67 sec) H2O-qmmm-gauss-3.inp -16.83342020737358 OK ( 0.92 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 1.68 sec) H2O-qmmm-gauss-5.inp -16.86188849951898 OK ( 0.65 sec) H2O-qmmm-gauss-6.inp -16.78375982392698 OK ( 0.67 sec) H2O-qmmm-gauss-7.inp -16.89896479547879 OK ( 0.60 sec) H2O-qmmm-gauss-8.inp -16.87501328402680 OK ( 0.67 sec) H2O-qmmm-gauss-9.inp -16.69361998788067 OK ( 0.58 sec) H2O-qmmm-gauss-10.inp -16.76034008277381 OK ( 0.54 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 0.97 sec) H2O-qmmm-gauss-12.inp -16.85836829399453 OK ( 1.09 sec) H2O-qmmm-gauss-13.inp -16.67363982385438 OK ( 1.55 sec) H2O-qmmm-none-1.inp -16.8984814277 OK ( 1.22 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 3.37 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 0.70 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 1.46 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 1.42 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 2.75 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 2.27 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414134166 OK ( 13.85 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620359774 OK ( 19.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QMMM/QS/regtest-1 (53 of 224) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-nonortho (67 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581149 OK ( 4.35 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251469095 OK ( 3.02 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833454130 OK ( 2.82 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251473407 OK ( 6.80 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581149 OK ( 3.64 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833454521 OK ( 5.33 sec) H2O-tpssx_libxc.inp -33.88300963207323 OK ( 2.16 sec) diamond_br89_libxc_uks.inp -11.06581614935769 OK ( 34.55 sec) diamond_br89_libxc.inp -11.06581614935769 OK ( 17.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-libxc (51 of 224) done in 84.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 1.02 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 1.09 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.11 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.08 sec) water_massive.inp -0.643671130284E+01 OK ( 0.87 sec) water_3_dist_startC.inp -0.145189973903E-03 OK ( 1.19 sec) acn-3.inp - OK ( 0.89 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.15 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.18 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.18 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.14 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 0.59 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.36 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 0.62 sec) test_pair.inp -0.138093943980071 OK ( 0.10 sec) test_ub1.inp 3.217393655177664 OK ( 0.01 sec) test_ub2.inp 2.580760859555949 OK ( 0.01 sec) mfi.inp 0.433855168086E+00 OK ( 0.83 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 1.33 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 1.11 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 1.12 sec) H2O-constr_1_ext.inp -0.215250233164E-04 OK ( 0.14 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.13 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.36 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.39 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 1.21 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 1.69 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 1.56 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 1.56 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 1.47 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 1.37 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 1.39 sec) water_3_dist_2_restr.inp 0.705966204145E-03 OK ( 1.14 sec) interface.inp -0.582242994901E+00 OK ( 0.07 sec) interface-2.inp - OK ( 0.18 sec) mfi_geo.inp 0.1229559807 OK ( 0.63 sec) mfi_geo2.inp 0.0119785072 OK ( 1.03 sec) mfi_geo3.inp 0.0000039863 OK ( 1.34 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.63 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.67 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.53 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.69 sec) argon_opt_cell.inp -0.1961397991 OK ( 9.05 sec) argon_opt_cell_ks.inp -0.1951729633 OK ( 5.91 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 0.85 sec) Si_tersoff.inp -4.9278652447 OK ( 1.88 sec) nptf_ortho.inp -0.168009364660E+01 OK ( 0.48 sec) nptf_ortho_screen.inp -0.168087079523E+01 OK ( 0.50 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.16 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.09 sec) ch4legendre.inp 0.000337730329915 OK ( 0.01 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-12 (55 of 224) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-7-2 (70 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-gapw-4 (68 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QMMM/SE/regtest (69 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388133891 OK ( 1.90 sec) H2O-rks-otcg.inp 0.00810424612692 OK ( 2.64 sec) H2O-uks-diag.inp 0.00708260994890 OK ( 2.20 sec) H2O-uks-otcg.inp 0.00708256762877 OK ( 3.24 sec) H2O-rks-diag-mulliken.inp 0.04016461184316 OK ( 1.99 sec) H2O-rks-otcg-mulliken.inp 0.04016161497868 OK ( 2.77 sec) H2O-uks-diag-mulliken.inp 0.04340477284229 OK ( 2.29 sec) H2O-uks-otcg-mulliken.inp 0.04340807278148 OK ( 3.39 sec) H2O-rks-diag-lowdin.inp 0.03063888608549 OK ( 0.89 sec) H2O-rks-otcg-lowdin.inp 0.03063889566710 OK ( 0.23 sec) H2O-uks-diag-lowdin.inp 0.03279091877786 OK ( 1.15 sec) H2O-uks-otcg-lowdin.inp 0.03279099850433 OK ( 1.43 sec) H2O-rks-u_ramping.inp 0.04016157928625 OK ( 6.00 sec) H2O-uks-u_ramping.inp 0.04016672584168 OK ( 10.64 sec) H2O-rks-u_ramping_reset.inp 0.04016030391293 OK ( 8.23 sec) H2O-uks-u_ramping_reset.inp 0.04016518530217 OK ( 12.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-plus_u (57 of 224) done in 68.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249490 OK ( 15.16 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698964 OK ( 15.37 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272541 OK ( 15.07 sec) si8_noort_broy_wc_direct_ene.inp 555.1772189437 OK ( 15.06 sec) si8_lsd_broy_stm.inp -30.92831595105487 OK ( 4.80 sec) si8_lsd_broy_wc_ene.inp 1440.4657846005 OK ( 4.16 sec) si8_lsd_broy_wc.inp 2032.3804977999 OK ( 4.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-gpw-6-2 (54 of 224) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-hfx-periodic (72 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-nmr-uks-1 (71 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.40 OK ( 26.68 sec) IC_wavefunction_update.inp -2.50 OK ( 19.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-gw-ic-model (62 of 224) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-hybrid-4 (73 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109222237 OK ( 8.86 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 9.37 sec) c2h2-gpw-off.inp -12.47387109222237 OK ( 9.49 sec) c2h2-gpw-off.inp 0.261219 OK ( 9.62 sec) c2h2-gpw-reduce.inp -12.47387109222237 OK ( 9.86 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 9.85 sec) c2h2-gpw-restore.inp -12.47387109222236 OK ( 9.21 sec) c2h2-gpw-restore.inp 0.261219 OK ( 9.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-lvlshift (56 of 224) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-gapw (74 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525916 OK ( 5.71 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448824594 OK ( 4.12 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205540839 OK ( 4.06 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448824594 OK ( 4.58 sec) MD-1.inp -8.09070010110667 OK ( 17.61 sec) MD-2_OT.inp -8.08815690727657 OK ( 16.43 sec) MD-2_no_OT.inp -8.08817594712531 OK ( 16.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-admm-4 (60 of 224) done in 72.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/ATOM/regtest-1 Ac.inp -24338.791030114317 OK ( 0.10 sec) Ag.inp -5315.691187428896 OK ( 0.50 sec) Al.inp -242.815232497788 OK ( 0.26 sec) Am.inp -30427.792798442490 OK ( 0.58 sec) Ar.inp -526.694446799818 OK ( 0.23 sec) As.inp -2260.822276847671 OK ( 0.45 sec) At.inp -21838.167125322823 OK ( 0.06 sec) Au.inp -19017.203789898394 OK ( 0.16 sec) Ba.inp -8135.267022793056 OK ( 0.14 sec) Be.inp -12.028666750855 OK ( 0.08 sec) Bi.inp -21538.492056252824 OK ( 0.53 sec) B.inp -24.642996122822 OK ( 0.29 sec) Bk.inp -29092.102935137063 OK ( 0.45 sec) Br.inp -2573.230344502086 OK ( 0.17 sec) Ca.inp -36.624348718726 OK ( 0.10 sec) Cd.inp -4755.162250522533 OK ( 0.07 sec) Ce.inp -7580.953295739659 OK ( 0.18 sec) Cf.inp -32945.088998311199 OK ( 0.20 sec) C.inp -37.800453482379 OK ( 0.29 sec) Cl.inp -12.014421996940 OK ( 0.11 sec) Cm.inp -32145.587504855968 OK ( 0.11 sec) Co.inp -1380.064008932946 OK ( 0.33 sec) Cr.inp -1048.280115347604 OK ( 0.46 sec) Cs.inp -7783.852858867046 OK ( 0.57 sec) Cu.inp -1660.947580362265 OK ( 0.47 sec) Dy.inp -12424.359254432473 OK ( 0.35 sec) Er.inp -13365.376348109776 OK ( 0.35 sec) Es.inp -28975.418149043635 OK ( 0.04 sec) Eu.inp -11038.900942216274 OK ( 0.41 sec) Fe.inp -1269.185907354050 OK ( 0.04 sec) F.inp -24.155930244393 OK ( 0.06 sec) Fm.inp -31274.345815344761 OK ( 0.39 sec) Fr.inp -24256.533496930657 OK ( 0.37 sec) Ga.inp -141.305136524844 OK ( 0.09 sec) Gd.inp -10382.687670791600 OK ( 0.17 sec) Ge.inp -2076.605271023541 OK ( 0.54 sec) He.inp -2.855160426154 OK ( 0.03 sec) Hf.inp -14315.157855084753 OK ( 0.27 sec) Hg.inp -18489.969415112220 OK ( 0.51 sec) H.inp -0.457648648451 OK ( 0.03 sec) Ho.inp -12061.463640656368 OK ( 0.30 sec) I.inp -6277.337937891354 OK ( 0.03 sec) In.inp -5742.002592064531 OK ( 0.34 sec) Ir.inp -16809.392853649315 OK ( 0.41 sec) K.inp -599.894767798058 OK ( 0.03 sec) Kr.inp -1202.238539503376 OK ( 0.08 sec) La.inp -8907.178393447970 OK ( 0.10 sec) Li.inp -7.448964316275 OK ( 0.02 sec) Lr.inp -33560.761446558696 OK ( 0.18 sec) Lu.inp -13847.754838320014 OK ( 0.10 sec) Md.inp -32034.920390459120 OK ( 0.15 sec) Mg.inp -199.838235999813 OK ( 0.03 sec) Mn.inp -1148.426745992360 OK ( 0.21 sec) Mo.inp -7.280764062212 OK ( 0.14 sec) Na.inp -162.164361900050 OK ( 0.61 sec) Nb.inp -3788.706944734599 OK ( 0.30 sec) Nd.inp -9285.360557295480 OK ( 0.50 sec) Ne.inp -128.741292431383 OK ( 0.42 sec) Ni.inp -1507.584369129012 OK ( 0.40 sec) N.inp -54.324392743876 OK ( 0.11 sec) No.inp -32781.062987846941 OK ( 0.20 sec) Np.inp -26324.227023421900 OK ( 0.12 sec) O.inp -74.916452218172 OK ( 0.06 sec) Os.inp -16293.593739778891 OK ( 0.20 sec) Pa.inp -25009.637645804291 OK ( 0.20 sec) Pb.inp -19523.620036653563 OK ( 0.38 sec) Pd.inp -4937.941493761929 OK ( 0.45 sec) P.inp -341.025422074613 OK ( 0.69 sec) Pm.inp -9651.249736044911 OK ( 0.30 sec) Po.inp -20670.502303047568 OK ( 0.23 sec) Pr.inp -8895.969300207920 OK ( 0.24 sec) Pt.inp -16995.855824396451 OK ( 0.28 sec) Pu.inp -27028.459891878869 OK ( 0.58 sec) Ra.inp -14723.104398983767 OK ( 0.16 sec) Rb.inp -2936.319637163675 OK ( 0.47 sec) Re.inp -15779.783125021477 OK ( 0.13 sec) Rh.inp -4682.991529519683 OK ( 0.11 sec) Rn.inp -21819.776384259399 OK ( 0.47 sec) Ru.inp -4438.882360361488 OK ( 0.23 sec) Sb.inp -6310.230407621437 OK ( 0.25 sec) Sc.inp -758.665287388327 OK ( 0.18 sec) Se.inp -2401.120959563852 OK ( 0.29 sec) Si.inp -289.360567005379 OK ( 0.26 sec) S.inp -398.093297681922 OK ( 0.23 sec) Sm.inp -10038.122558654824 OK ( 0.56 sec) Sn.inp -6019.814831869676 OK ( 0.22 sec) Sr.inp -3129.388218546494 OK ( 0.19 sec) Ta.inp -14795.474901677388 OK ( 0.30 sec) Tb.inp -11229.649115708391 OK ( 0.15 sec) Tc.inp -4206.714144398887 OK ( 0.13 sec) Te.inp -6614.277191170441 OK ( 0.39 sec) Th.inp -24362.665311389996 OK ( 0.37 sec) Ti.inp -849.069869775764 OK ( 0.43 sec) Tl.inp -18964.980392422698 OK ( 0.20 sec) Tm.inp -12943.673231341259 OK ( 0.45 sec) U.inp -25598.130377186160 OK ( 0.62 sec) V.inp -941.660675122608 OK ( 0.07 sec) W.inp -15283.018032218464 OK ( 0.35 sec) Xe.inp -5307.534782330841 OK ( 0.16 sec) Yb.inp -13395.794054369167 OK ( 0.15 sec) Y.inp -3333.557345854186 OK ( 0.12 sec) Zn.inp -1699.535304184783 OK ( 0.06 sec) Zr.inp -3536.662607697588 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/ATOM/regtest-1 (61 of 224) done in 58.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966911984 OK ( 1.16 sec) H2_pao_exp.inp -1.160920889690757 OK ( 10.63 sec) H2_pao_fock.inp -1.160920879043794 OK ( 10.36 sec) H2_pao_rotinv.inp -1.160920882471696 OK ( 3.26 sec) H2_pao_gth.inp -1.160920853941891 OK ( 6.18 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 4.68 sec) H2_pao_exp_checkgrad.inp - OK ( 1.71 sec) H2_pao_fock_checkgrad.inp - OK ( 2.27 sec) H2_pao_rotinv_checkgrad.inp - OK ( 1.88 sec) H2_pao_gth_checkgrad.inp - OK ( 5.40 sec) H2_pao_fock_checkforces.inp - OK ( 3.94 sec) H2_pao_rotinv_checkforces.inp - OK ( 3.83 sec) H2O_hybrid_ML.inp -17.187378917532303 OK ( 1.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-pao-1 (64 of 224) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/SE/regtest-2-2 (77 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845206653748 OK ( 12.21 sec) almo-md-full-x-then-scf.inp -136.986095053499298 OK ( 16.90 sec) almo-md-no-aspc.inp -136.473484271103160 OK ( 6.49 sec) xalmo-scf-md.inp -136.705599282831827 OK ( 11.70 sec) almo-md.inp -136.622582483465862 OK ( 7.16 sec) almo-md-wannier.inp -136.473478972490170 OK ( 4.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-almo-md (63 of 224) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-gapw-1 (78 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-ot-1 (76 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-nmr-6 (75 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012413 OK ( 18.66 sec) Ar_mixed_planar.inp -21.07446762463987 OK ( 16.73 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739782 OK ( 2.64 sec) Ar_spatial_dep_dielec.inp -33.08869360710992 OK ( 10.63 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132565 OK ( 34.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-ps-implicit-1-3 (59 of 224) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-ps-implicit-1-1 (79 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420373 OK ( 0.19 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482420359 OK ( 0.18 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549223 OK ( 0.36 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310754 OK ( 0.32 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672430 OK ( 0.38 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547742037 OK ( 0.39 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333413 OK ( 0.49 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839765 OK ( 0.36 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699195 OK ( 0.60 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934749 OK ( 0.55 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535921 OK ( 0.31 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410289 OK ( 0.28 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843870 OK ( 0.36 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997878 OK ( 0.38 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055621 OK ( 0.43 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735282 OK ( 0.43 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106090 OK ( 0.49 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522631 OK ( 0.44 sec) UO2-switch2binary_restart-1.inp -77.426302152735019 OK ( 0.39 sec) UO2-switch2binary_restart-2.inp -77.379440574248122 OK ( 0.44 sec) UO2-switch2binary_restart-3.inp -77.372160495540030 OK ( 0.48 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184095763579 OK ( 0.61 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600911559201 OK ( 0.47 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969662520738 OK ( 0.79 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440297889293419 OK ( 0.84 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246617041 OK ( 1.10 sec) UO2-2x2x2-genpot_units.inp -77.461096432231273 OK ( 0.56 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232667 OK ( 0.32 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309713 OK ( 0.50 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722274 OK ( 0.49 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219568 OK ( 0.71 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455303 OK ( 0.33 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101376 OK ( 0.58 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618056 OK ( 0.48 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020460178 OK ( 0.78 sec) UO2-2x2x2-cascade-1.inp -77.223324647988534 OK ( 3.18 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455289 OK ( 0.32 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043115150 OK ( 0.40 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089752 OK ( 0.29 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549295 OK ( 0.34 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266506 OK ( 0.40 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972980 OK ( 0.32 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232681 OK ( 0.30 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377169 OK ( 0.36 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543772 OK ( 0.32 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549266 OK ( 0.31 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915095 OK ( 0.45 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499245 OK ( 0.31 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070708 OK ( 0.39 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774069059 OK ( 0.23 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070864 OK ( 0.23 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827845668 OK ( 0.76 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827850670 OK ( 0.21 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827855587 OK ( 0.28 sec) UO2-4x4x4-fixd.inp -619.588154772233338 OK ( 0.69 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 1.26 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 1.27 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 1.68 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 1.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-7-2 (70 of 224) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-pao-4 (80 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-nonortho graphite.inp -0.192814784473E+02 OK ( 1.24 sec) graphite2.inp -0.192700098632E+02 OK ( 1.45 sec) graphite3.inp -0.192814784383E+02 OK ( 1.26 sec) graphite-stm.inp - OK ( 9.81 sec) graphite-lumo.inp -15.517030 OK ( 3.01 sec) graph_b111.inp 2.15955388E+01 OK ( 15.39 sec) graph_b111_gapw.inp 1.70661153E+01 OK ( 23.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-nonortho (67 of 224) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-pod (81 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-gapw-4 CO.inp -111.98853660284725 OK ( 0.87 sec) CO_xastpxfh.inp -92.34078808086051 OK ( 2.18 sec) CO_xastpxfh_locall.inp -92.76703520816109 OK ( 2.96 sec) CO_xastpxfh_150Ry.inp -92.84739365620374 OK ( 3.73 sec) CO_xastpxfh_pdos.inp -92.34078808086282 OK ( 2.72 sec) H2O_gpw.inp -17.10774257571011 OK ( 3.05 sec) Ne-BP.inp -128.04346037104079 OK ( 3.04 sec) H2O_gpw_full_gapw.inp -17.10774257570999 OK ( 3.28 sec) H2O_Onopaw.inp -17.10774257571031 OK ( 3.18 sec) H2O_allnopaw.inp -16.14000416606984 OK ( 12.55 sec) H2O_Hnopaw_pp.inp -14.67461511721810 OK ( 0.44 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 1.54 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 1.72 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 1.65 sec) H2O_Onopaw_gop.inp -17.10699808931047 OK ( 3.10 sec) Fe.inp -1169.32261586004392 OK ( 0.99 sec) H2O_constant_extpot_GAPW.inp -17.15693243216041 OK ( 4.03 sec) H2O_uniform_efield_GAPW.inp -17.15696477358600 OK ( 6.88 sec) O2_xas_beta_spin.inp -20.79715367779689 OK ( 6.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-gapw-4 (68 of 224) done in 70.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414223 OK ( 0.65 sec) H2O-gapw-all.inp -75.88129901176889 OK ( 0.88 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.41 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.45 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.38 sec) H2O-gapwxc-gth.inp -17.16421780562203 OK ( 1.54 sec) H2S-gapw.inp -11.26886317833894 OK ( 0.68 sec) HF_gapw_all_LB.inp -98.78814781394644 OK ( 0.84 sec) OF_gapw_all_lsd_LB.inp -174.10093735008664 OK ( 2.28 sec) H-gapw-all.inp -0.49303180665610 OK ( 0.41 sec) He2-all.inp -5.00398521082516 OK ( 0.71 sec) He2-all-md.inp -5.02915069972330 OK ( 3.39 sec) H2O-gapw-gth-pvh.inp -17.16034506414223 OK ( 0.69 sec) H2O-gapw-all_noortho.inp -75.88145710711667 OK ( 1.50 sec) H2O-gapw-all_localize_noortho.inp 7.0317611595 OK ( 0.64 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 0.73 sec) Be_GAPW.inp -14.78558413889620 OK ( 0.55 sec) Na_atom.inp -154.80563563674082 OK ( 3.11 sec) h2o_dist.inp -17.10541211310302 OK ( 2.05 sec) H2S-gapw-gop.inp -11.25667348915703 OK ( 1.76 sec) H2S-gapw-ot.inp -11.03318649902717 OK ( 0.61 sec) H2S-gapw-gop-ot.inp -11.25777225793825 OK ( 1.86 sec) xrd.inp - OK ( 1.36 sec) HF_gapw_TPSS.inp -100.48458714803775 OK ( 18.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-gapw (74 of 224) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-5 (82 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504308850 OK ( 2.63 sec) H2O-trunc-auto.inp -75.99943504308848 OK ( 2.65 sec) H2O-coul-0.inp -76.02314790926960 OK ( 1.97 sec) H2O-trunc-auto-md.inp -0.752385976527E+02 OK ( 4.71 sec) CH3-trunc-auto.inp -39.13005530521971 OK ( 3.69 sec) CH3-trunc-1.inp -39.36116309814672 OK ( 4.11 sec) CH3-trunc-auto-md.inp -0.387264302054E+02 OK ( 7.34 sec) CH3-coul-0.inp -39.39910229689057 OK ( 3.62 sec) h2o-respa.inp -76.02310918726194 OK ( 17.70 sec) h2o-respa_restart.inp -76.02267217092317 OK ( 11.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-hfx-periodic (72 of 224) done in 64.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649992089 OK ( 3.56 sec) almo-no-deloc.inp -137.557304848837759 OK ( 3.21 sec) s-almo-no-deloc.inp -376.101195076451916 OK ( 6.25 sec) FH-chain.inp -98.108319996671895 OK ( 4.14 sec) ion-pair.inp -115.006279649271278 OK ( 36.42 sec) LiF.inp -127.539319485643105 OK ( 10.72 sec) zero-electron-frag.inp -98.728605260047246 OK ( 7.83 sec) matrix-iterate.inp -127.379124535900800 OK ( 12.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-almo-2 (66 of 224) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-almo-1 (85 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-nmr-1 (83 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.44 sec) mol.inp -0.713831957463E+02 OK ( 20.35 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.28 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.17 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.04 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.05 sec) water_3_fdbg.inp -348.94150458005089 OK ( 1.49 sec) water_3_fdbg_inv.inp -352.12828908277049 OK ( 1.05 sec) water_3_full.inp -12.8190719912 OK ( 0.59 sec) water_3_full_num.inp -12.8190719693 OK ( 0.61 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 2.86 sec) water_3_walls.inp -0.127764135533E+02 OK ( 2.83 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 3.10 sec) zwitt.inp -0.336338875788E+02 OK ( 3.03 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 8.00 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 7.86 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 7.68 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 8.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QMMM/SE/regtest (69 of 224) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-1-4 (86 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681254E+03 OK ( 5.14 sec) O2-UKS-NMR-2.inp 0.681793E+03 OK ( 5.63 sec) O2-UKS-NMR-3.inp 0.681219E+03 OK ( 5.29 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 2.16 sec) O2-UKS-NMR-5.inp 0.681793E+03 OK ( 5.46 sec) O2-UKS-NMR-6.inp 0.681849E+03 OK ( 5.50 sec) O2-UKS-NMR-7.inp 0.681231E+03 OK ( 5.88 sec) O2-UKS-NMR-8.inp 0.681804E+03 OK ( 5.60 sec) O2-UKS-NMR-9.inp 0.681173E+03 OK ( 5.31 sec) O2-UKS-NMR-10.inp 0.681071E+03 OK ( 6.25 sec) O2-UKS-NMR-11.inp 0.681851E+03 OK ( 5.07 sec) O2-UKS-NMR-12.inp 0.680232E+03 OK ( 5.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-nmr-uks-1 (71 of 224) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/SE/regtest-3-4 (87 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 1.94 sec) CH4-PBE0_TC.inp -7.94392207396067 OK ( 5.81 sec) CH3-PBE0_TC.inp -7.34351803812913 OK ( 7.25 sec) CH3-PBE0_TC_LRC.inp -7.35848767040133 OK ( 11.06 sec) CH4-PBE0_TC_LRC.inp -7.96099821194761 OK ( 8.30 sec) farming-1.inp - OK ( 12.31 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853605 OK ( 1.87 sec) Ne-periodic-shortrange.inp -772.98184640120996 OK ( 9.77 sec) wB97X-V.inp -1.11098988553660 OK ( 3.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-hybrid-4 (73 of 224) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-mp2-3 (88 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488246446 OK ( 2.19 sec) ZrF2-PM6.inp -986.05934590954735 OK ( 0.50 sec) Hg_cat.inp -17.60873200000000 OK ( 0.19 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.05 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.03 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.04 sec) Fe2.inp -841.18110698087833 OK ( 0.23 sec) FeC.inp -545.05816363206452 OK ( 0.20 sec) FeH_1cat.inp -427.83088810217509 OK ( 0.27 sec) FeH_7cat.inp -144.32569270051400 OK ( 0.09 sec) FeH_8cat.inp -46.77363824958209 OK ( 0.17 sec) FeH_9cat.inp 11798.83943644446845 OK ( 0.03 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968347854 OK ( 2.31 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488246446 OK ( 2.57 sec) CH3Cl2.inp -675.24590158166973 OK ( 1.58 sec) c2h5cl.inp -567.95662868872864 OK ( 9.80 sec) sio2.inp -655.26147156431978 OK ( 3.19 sec) stp1.inp -1789.84713338782490 OK ( 0.16 sec) stp2.inp -1866.80999960501413 OK ( 0.19 sec) stp3.inp -1830.57737362865100 OK ( 0.20 sec) stp4.inp -1855.59205973407279 OK ( 0.25 sec) stp6.inp -1789.84713338782649 OK ( 0.18 sec) scan_zn_1w_cp2k.inp -282.31129947389360 OK ( 1.71 sec) zn_1w_debug.inp -329.29454943634278 OK ( 8.72 sec) H2O-32.inp -10178.11028409476421 OK ( 5.10 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983702 OK ( 0.24 sec) 2h2o_disp1.inp -649.05174548613729 OK ( 0.25 sec) 2h2o_disp2.inp -649.05174548613729 OK ( 0.19 sec) 2h2o_disp3.inp -649.14047694571343 OK ( 0.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/SE/regtest-2-2 (77 of 224) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-sccs-2 (89 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-ot-2 (84 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-ot-1 H2O.inp -17.13993164015304 OK ( 1.10 sec) H2O-print.inp -17.13993164015303 OK ( 2.05 sec) H2O-OT-1.inp -17.13993288492841 OK ( 1.50 sec) H2O-OT-2.inp -17.13993271168263 OK ( 1.28 sec) H2O-OT-3.inp -17.14010565282614 OK ( 4.57 sec) H2O-OT-4.inp -17.13983663781185 OK ( 0.75 sec) H2O-OT-5.inp -17.14028119979585 OK ( 0.38 sec) H2O-OT-6.inp -17.14023441029537 OK ( 2.23 sec) H2-1.inp -0.81434928939886 OK ( 1.64 sec) H2-2.inp -0.80551808334119 OK ( 1.44 sec) H2-3.inp -0.81893458480537 OK ( 1.70 sec) Ar-14.inp -20.95260103651541 OK ( 0.27 sec) Ar-15.inp -20.94915328744440 OK ( 0.45 sec) Ar-16.inp -20.95260103651542 OK ( 0.28 sec) Ar-17.inp -20.94915310647809 OK ( 0.57 sec) Ar-18.inp -20.95260103651541 OK ( 0.41 sec) Ar-19.inp -20.94915329488925 OK ( 0.35 sec) Ar-20.inp -20.95260103651541 OK ( 0.26 sec) Ar-21.inp -20.94915329581157 OK ( 0.41 sec) H2O-7.inp -16.61131961071498 OK ( 0.38 sec) H2O-8.inp -16.81098264028682 OK ( 1.55 sec) H2O-9.inp -16.81101028499614 OK ( 0.91 sec) H2O-10.inp -16.81101154767018 OK ( 1.14 sec) H2O-OT-ASPC-1.inp -17.13993294716181 OK ( 2.37 sec) H2O-OT-ASPC-2.inp -17.13994191007622 OK ( 1.51 sec) H2O-OT-ASPC-3.inp -17.13994199188305 OK ( 1.99 sec) H2O-OT-ASPC-4.inp -17.13994198373086 OK ( 2.14 sec) H2O-OT-ASPC-5.inp -17.13993068757215 OK ( 1.08 sec) H2O-OT-ASPC-6.inp -17.13941008471565 OK ( 1.01 sec) H2O-bs_input.inp -17.13993294311398 OK ( 1.06 sec) H2O-broyden-1.inp -17.16150836007282 OK ( 2.30 sec) H2O-broyden-2.inp -17.16049547966210 OK ( 2.58 sec) H2O-inverse_up.inp -17.14017488226971 OK ( 2.10 sec) H2O-magnetic.inp 0.00000000 OK ( 0.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-ot-1 (76 of 224) done in 54.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.056222251243575 OK ( 20.65 sec) RI_MP2_H2O_MME.inp -17.054236985397797 OK ( 4.12 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399834358 OK ( 5.61 sec) RI_MP2_CH3.inp -7.285019528816028 OK ( 21.98 sec) opt_basis_O_ext_init.inp -0.09704622633819 OK ( 9.03 sec) opt_basis_O_auto_gen.inp -0.09700204656494 OK ( 10.74 sec) opt_basis_O_num_func.inp -0.09706604937732 OK ( 9.51 sec) RI_MP2_CH3_auto.inp -7.284947608511055 OK ( 24.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-ri-mp2 (65 of 224) done in 109.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-dm-ls-scf-3 (90 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-hole-funct (91 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049549434 OK ( 11.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-sccs-2 (89 of 224) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/MC/regtest (92 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 2.47 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 1.29 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 2.35 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 2.47 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 2.11 sec) no-gapw-1.inp 0.239535E+04 OK ( 4.75 sec) no-gapw-2.inp 0.134947E+05 OK ( 2.02 sec) no-gapw-3.inp 0.135135E+05 OK ( 2.46 sec) no-gapw-4.inp 0.329470E+03 OK ( 3.84 sec) no-gapw-5.inp 0.163575E+05 OK ( 1.31 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 2.52 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 2.68 sec) no-gapw-1-distributed.inp 0.243668E+04 OK ( 3.96 sec) no-gapw-1-replicated.inp 0.243668E+04 OK ( 4.03 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 2.23 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 1.79 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 1.51 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 1.17 sec) no-gapw-gpw-1.inp 0.162122E+04 OK ( 1.19 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.51 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 2.80 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 2.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-nmr-6 (75 of 224) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/SE/regtest-3-2 (93 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005039 OK ( 5.46 sec) H2_dist_0.9_pao.inp -1.153696829898621 OK ( 6.50 sec) H2_dist_1.2_pao.inp -1.105593015894111 OK ( 5.27 sec) H2_dist_0.9_GP.inp -1.153605590905687 OK ( 0.63 sec) H2_dist_0.9_NN.inp -1.153602373737657 OK ( 2.83 sec) H2_dist_0.9_LAZY.inp -1.153510619356148 OK ( 0.59 sec) H2_GP_pot_checkforces.inp - OK ( 4.14 sec) H2_GP_overlap_checkforces.inp - OK ( 3.73 sec) H2_GP_r12_checkforces.inp - OK ( 4.78 sec) H2_LAZY_checkforces.inp - OK ( 4.35 sec) H2_NN_r12_checkforces.inp - OK ( 6.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-pao-4 (80 of 224) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-bs (94 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200878434 OK ( 7.38 sec) CH3_GPW.inp -7.299545145780590 OK ( 14.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-mp2-3 (88 of 224) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-dft-filtermat (95 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725441710 OK ( 6.42 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726265902 OK ( 7.96 sec) Ar_mixed_cuboidal.inp -21.07447022552328 OK ( 18.63 sec) Ar_mixed_cylindrical.inp -21.07447169544876 OK ( 18.20 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467316 OK ( 1.85 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467315 OK ( 2.12 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550814 OK ( 5.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-ps-implicit-1-1 (79 of 224) done in 64.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-gapw-1 CO.inp -110.24233125204944 OK ( 0.32 sec) CO_xastphh.inp -100.25171072119568 OK ( 0.70 sec) CO_xastphh_r.inp -90.51322995242418 OK ( 1.43 sec) CO_xastpfh.inp -79.09997117400295 OK ( 1.94 sec) CH3SH_xastpfh_overlap.inp -430.51912534155241 OK ( 17.00 sec) CH3SH_xastpfh_list.inp -430.51907934798328 OK ( 5.02 sec) c8_pmix_gapw_all.inp -302.63376739633435 OK ( 7.43 sec) c8_pmix_gapw_all_xashh.inp -297.77088288762883 OK ( 5.32 sec) c8_broy_gapw_all.inp -303.76231051465862 OK ( 1.45 sec) c8_broy_gapw_all_xashh.inp -296.95066303781869 OK ( 14.91 sec) CO_xastpfh_gsot.inp -79.09997113686609 OK ( 3.02 sec) CO_xastpflex.inp -104.77564814885869 OK ( 8.13 sec) CO_xastpflex_c0.3l0.7.inp -96.35064339282202 OK ( 1.12 sec) CO_xastpflex_c0.3.inp -96.24333752602733 OK ( 1.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-gapw-1 (78 of 224) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-gpw-7 (97 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-nmr-4 (96 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-almo-1 almo-x.inp -137.653122944336502 OK ( 2.75 sec) almo-guess.inp -137.653042893416284 OK ( 6.51 sec) almo-scf.inp -137.652214083887600 OK ( 7.93 sec) almo-d.inp -85.963944793492786 OK ( 14.68 sec) almo-fullx.inp -137.653899517584392 OK ( 3.42 sec) almo-fullx-then-scf.inp -137.653043387705907 OK ( 5.35 sec) almo-then-wannier.inp -137.653091046048360 OK ( 3.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-almo-1 (85 of 224) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-pol (98 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 2.33 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 2.17 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 2.94 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 3.31 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 2.23 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 2.92 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 2.93 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 2.93 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 2.86 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 2.68 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 2.58 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 2.72 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 2.82 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 2.47 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 10.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-nmr-1 (83 of 224) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-6 (99 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668801228 OK ( 6.90 sec) Al2O3.inp -202.455703790513553 OK ( 5.39 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 3.05 sec) Co_complex.inp -134.129933980943861 OK ( 2.00 sec) N3_rp_md.inp -270.165560049587953 OK ( 10.73 sec) N3_dp_md.inp -270.165693708851677 OK ( 11.57 sec) N3_rp_dp_md.inp -270.165612978409229 OK ( 10.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/SE/regtest-3-4 (87 of 224) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-ps-implicit-1-2 (100 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 1.04 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818487 OK ( 5.00 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106187 OK ( 2.20 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 1.75 sec) multipole_dipole.dbg_f_real.inp -0.386351982869721 OK ( 1.69 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345769 OK ( 3.04 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 2.00 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 4.33 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621757 OK ( 3.36 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.51 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.31 sec) multipole_ch_dip.dbg_st.inp 0.0000000140 OK ( 2.08 sec) multipole_ch_dip_qu.dbg_st.inp 0.0000000363 OK ( 1.14 sec) multipole_ch_qu.dbg_st.inp 0.0000000514 OK ( 1.23 sec) multipole_charge.dbg_st.inp 0.0000000017 OK ( 0.28 sec) multipole_dip_qu.dbg_st.inp 0.0000000326 OK ( 1.30 sec) multipole_dipole.dbg_st.inp 0.0000000107 OK ( 2.05 sec) multipole_quadrupole.dbg_st.inp 0.0000000579 OK ( 2.46 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 0.73 sec) water_charge_array.inp -0.396436748361E-03 OK ( 0.74 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 0.57 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 0.50 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 1.16 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 1.12 sec) argon_atprop.inp -0.211229963864E+00 OK ( 0.89 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 1.34 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 3.42 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 0.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-1-4 (86 of 224) done in 56.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931218 OK ( 4.53 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832469 OK ( 5.40 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710761742 OK ( 1.30 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850055909 OK ( 1.05 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290239776 OK ( 0.42 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605728409 OK ( 1.76 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854821465 OK ( 1.00 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835107 OK ( 6.09 sec) CH_GV09_1.0.inp -4.43307760723437 OK ( 10.14 sec) H2O_GV09_1.0.inp -13.36025091212357 OK ( 12.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-hole-funct (91 of 224) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-dft-vdw-corr-2 (102 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/SE/regtest-2-1 (101 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833303259 OK ( 7.76 sec) cu2cl6_m3_std.inp -169.43148291923808 OK ( 7.08 sec) cu2cl6_m1_clp6cud9.inp -183.98920658853186 OK ( 7.55 sec) cu2cl6_m3_clp6cud9.inp -183.76051966166992 OK ( 7.59 sec) o2.inp -31.67129696553339 OK ( 9.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-bs (94 of 224) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-sparsity (103 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508775777482 OK ( 0.43 sec) H2O-32-dftb-ls-8.inp -65.156509060772095 OK ( 0.37 sec) H2O-32-dftb-trs4-dyn.inp -32.574186155822048 OK ( 0.29 sec) H2_curvy-1.inp -27.808687287777047 OK ( 1.70 sec) H2_curvy-2.inp -27.808687287777047 OK ( 5.45 sec) H2_curvy-3.inp -27.808687287777033 OK ( 2.30 sec) H2O-chebyshev-01.inp -32.574187310759356 OK ( 1.28 sec) H2O-ewindow-01.inp -17.178459065016831 OK ( 7.99 sec) H2O-dft-ecube.inp -51.496123150108957 OK ( 5.10 sec) H2O-dipole.inp 0.48621123 OK ( 4.21 sec) H2O-restart-write.inp -51.496123150108964 OK ( 3.69 sec) H2O-restart-read.inp -51.496123419141618 OK ( 1.90 sec) H2O-restart-read-curvy.inp -51.496124074418290 OK ( 2.54 sec) H2O-curvy-prop.inp -17.163926787927856 OK ( 3.63 sec) H2O-dftb-tc2-1.inp -65.156509362226629 OK ( 0.30 sec) H2O-dftb-tc2-2.inp -65.156509357288670 OK ( 0.29 sec) ch4_DIIS-TRS4.inp -7.995026750654138 OK ( 0.57 sec) cho_DIIS-TRS4.inp -22.137028020221493 OK ( 1.05 sec) C_TRS4.inp -5.308576731370897 OK ( 2.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-dm-ls-scf-3 (90 of 224) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-admm-2 (104 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641253474 OK ( 7.94 sec) Si_bulk8-2.inp -31.297821641254952 OK ( 8.05 sec) Si_bulk8-3.inp -31.297821641247783 OK ( 7.65 sec) Si_bulk8-4.inp -31.297821641263571 OK ( 7.51 sec) Si_bulk8-5.inp -31.297821643140200 OK ( 7.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-dft-filtermat (95 of 224) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-double-hybrid-2 (105 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 18.70 sec) JAC_us.inp -0.123302841454E+03 OK ( 18.22 sec) JAC_gen.inp -0.125331681881E+03 OK ( 18.63 sec) arginine.inp 0.109450724370E+00 OK ( 0.28 sec) arginine0.inp 0.115267385339E+00 OK ( 0.23 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.34 sec) water_reord.inp 0.183700943310E-02 OK ( 1.20 sec) phenobenz.inp 0.218738848257E+00 OK ( 0.31 sec) liquid.inp -0.857747949868E+02 OK ( 1.40 sec) wat125.inp -0.201482786158E+01 OK ( 0.51 sec) wat125_Tanneal.inp 125.767 OK ( 0.51 sec) wat125_Tanneal_restart.inp 443.013 OK ( 0.53 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 0.49 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.06 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.07 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.30 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 1.33 sec) acn-2.inp - OK ( 0.87 sec) H2OFe-5_75-2.inp - OK ( 0.65 sec) I3.inp 0.130398739829E+02 OK ( 0.17 sec) water_tip4p.inp -0.111390529409E-01 OK ( 0.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-5 (82 of 224) done in 73.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.02 sec) O2.inp -23.350344185743431 OK ( 2.47 sec) H2O-3.inp -23.374149178307945 OK ( 6.91 sec) N3-rp_colvar.inp -270.215634431174180 OK ( 8.86 sec) Periclase.inp -44.998481897022884 OK ( 2.48 sec) Periclase_2.inp -42.823082275746856 OK ( 5.72 sec) H2O-MNDO-KDSOd.inp -351.37908064005410 OK ( 2.24 sec) LM-KSDO.inp -5270.28169316243839 OK ( 4.56 sec) LM-KSDO-D.inp -5270.37710158082427 OK ( 6.37 sec) SiO2.inp -2190.75485634810047 OK ( 7.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/SE/regtest-3-2 (93 of 224) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-dm-ls-scf-1 (107 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216396086 OK ( 3.37 sec) si8_broy_kry.inp -31.06534449821526 OK ( 4.81 sec) si8_broy_kry_r.inp -31.06537126804394 OK ( 10.63 sec) H2O-meta-mindisp.inp -0.171442928644E+02 OK ( 3.63 sec) H2O-meta-mindisp2.inp -0.171500041399E+02 OK ( 3.87 sec) si8_broy_lsd.inp -31.14863007675816 OK ( 5.37 sec) md-01.inp -0.116386167908E+01 OK ( 5.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-gpw-7 (97 of 224) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-admm-dm (108 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-ot-2 N3-1.inp -29.59821176173585 OK ( 0.48 sec) N3-2.inp -29.65932125330347 OK ( 2.04 sec) N3-3.inp -29.49104040667526 OK ( 2.42 sec) N3-4.inp -29.21393266860896 OK ( 2.12 sec) N3-5.inp -29.50636857430276 OK ( 3.79 sec) N3-6.inp -29.47155900768023 OK ( 2.78 sec) N3-7.inp -29.34245996483274 OK ( 2.79 sec) N3-8.inp -27.49588880558114 OK ( 2.10 sec) N3-9.inp -29.51855100643124 OK ( 1.51 sec) N3-10.inp -29.76885496572708 OK ( 1.20 sec) H2O-sic-ad-1.inp -16.09479367270069 OK ( 0.63 sec) H2O-sic-ad-2.inp -16.19211475612122 OK ( 0.80 sec) H-1.inp -0.48747822927140 OK ( 0.39 sec) H-2.inp -0.48747588716604 OK ( 0.26 sec) H2O-1.inp -15.42239209734336 OK ( 0.35 sec) H2O.inp -17.16150637178197 OK ( 1.46 sec) H2O-dist-1.inp -34.28553811387584 OK ( 0.92 sec) H2O-dist-2.inp -34.28553811387584 OK ( 0.73 sec) H2O-dist-3.inp -34.28553811387584 OK ( 0.72 sec) H2O-dist-4.inp -34.28553811387584 OK ( 0.65 sec) H2O-dist-8.inp -33.47012389900129 OK ( 0.28 sec) H2_trip.inp -0.71619563505473 OK ( 0.73 sec) C-sic-1.inp -5.25260234791279 OK ( 1.89 sec) C-sic-2.inp -5.28420620593518 OK ( 1.01 sec) C_ot.inp -5.33746454516253 OK ( 0.47 sec) C_fermi.inp -5.34109284627944 OK ( 0.64 sec) Al_fermi.inp -8.17296838750618 OK ( 2.13 sec) H2O-plan-2.inp - OK ( 2.02 sec) H2O-plan-3.inp - OK ( 18.16 sec) H2O-broy.inp -15.92280592861539 OK ( 0.53 sec) H2O-dist-17.inp -33.47012389900129 OK ( 0.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-ot-2 (84 of 224) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-md-extrap (109 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/SE/regtest (106 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 0.82 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 2.94 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 2.75 sec) o2-gapw-uks-1.inp 0.754484E+03 OK ( 6.24 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 0.70 sec) c2h2_list-1.inp 0.287950E+03 OK ( 3.47 sec) no_list-1.inp 0.111932E+04 OK ( 4.42 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 4.46 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 6.90 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 2.95 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 1.97 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 2.29 sec) o2-gapw-uks-restart-1.inp 0.754508E+03 OK ( 5.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-nmr-4 (96 of 224) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-double-hybrid-3 (110 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 1.91 sec) MC_QS_restart.inp -51.34909000 OK ( 2.65 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 2.55 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 2.36 sec) GEMC_swap_box1.inp 0.55872200 OK ( 1.82 sec) canonical.inp 0.55333815 OK ( 0.16 sec) canonical_bias.inp 0.38566238 OK ( 0.47 sec) virial.inp -.723498E+03 OK ( 0.51 sec) hmc.inp -2.49775342 OK ( 19.07 sec) MC_QS_cluster.inp -123.50714373337345 OK ( 39.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/MC/regtest (92 of 224) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-ps-implicit-2-3 (111 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273352 OK ( 0.07 sec) c2h4.inp -311.78373390456744 OK ( 0.14 sec) ch2o.inp -475.58698781898664 OK ( 0.11 sec) ch4.inp -180.05471494670985 OK ( 0.06 sec) ch4-restart.inp -180.05471494670991 OK ( 0.07 sec) h2o.inp -348.56201315272006 OK ( 0.20 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.26 sec) h2op.inp -325.35457974557698 OK ( 0.13 sec) hcn.inp -346.49686119222844 OK ( 0.06 sec) hf.inp -499.98506659307856 OK ( 0.19 sec) nh4.inp -256.98965446201566 OK ( 0.16 sec) st.inp -2068.33296097919310 OK ( 0.77 sec) ch4-ot.inp -180.05385433112980 OK ( 0.28 sec) h2o_lsd-ot.inp -348.56201309940315 OK ( 4.69 sec) O-ROKS.inp -316.09951999999998 OK ( 0.04 sec) O2-ROKS.inp -641.56947944509818 OK ( 0.25 sec) NO2-ROKS.inp -746.41195758854076 OK ( 0.27 sec) hf_z.inp -499.28113628477752 OK ( 0.20 sec) h2o_meta.inp -0.127588615393E+02 OK ( 2.10 sec) H2O-PDDG.inp -327.87747718063758 OK ( 0.08 sec) b2h6_pm6.inp -191.26932146375506 OK ( 0.25 sec) ch2o_pm6.inp -440.23051289700743 OK ( 0.29 sec) hcn_pm6.inp -314.52868313880816 OK ( 0.21 sec) md.inp -233.396761017508879 OK ( 3.69 sec) O2-ROKS-PM6.inp -580.14588779285612 OK ( 0.44 sec) hcl.inp -279.22122951626670 OK ( 2.80 sec) hcl_ot.inp -279.22471953339283 OK ( 8.61 sec) hcl_z.inp -279.21403016786428 OK ( 2.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/SE/regtest-2-1 (101 of 224) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-gpw-2-2 (112 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596212970 OK ( 12.96 sec) hellium-pbe-4A.inp -4.96152027219955 OK ( 26.28 sec) hellium-pbe-5A.inp -4.96149931108060 OK ( 20.23 sec) ethylene-pbe-4A.inp -26.56120428551345 OK ( 15.60 sec) furane-pbe-4A.inp -80.83277822270712 OK ( 42.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-pod (81 of 224) done in 120.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-epr-1 (113 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 1.92 sec) dftd3_t5.inp -0.00012095226817 OK ( 1.92 sec) dftd3_t6.inp -84.2986351038 OK ( 4.02 sec) dftd3_t7.inp -84.2986244998 OK ( 3.92 sec) dftd3_t8.inp -0.00115782786021 OK ( 6.27 sec) dftd3_t9.inp -0.00115772641844 OK ( 2.47 sec) dftd3_t10.inp -0.00117296325816 OK ( 2.26 sec) dftd3_t11.inp -84.2986400085 OK ( 4.11 sec) dftd3_t12.inp -0.00117296325816 OK ( 2.50 sec) dftd3_t13.inp -0.00045037056834 OK ( 0.75 sec) dftd3_t14.inp -0.00022349123009 OK ( 0.71 sec) argon01.inp -85.04629442522656 OK ( 1.26 sec) argon02.inp -85.20827670474659 OK ( 1.58 sec) argon03.inp -84.84223598446211 OK ( 2.34 sec) argon04.inp -84.50690854765949 OK ( 1.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-dft-vdw-corr-2 (102 of 224) done in 43.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587668 OK ( 0.93 sec) Ar-ref-2.inp -42.09263109461521 OK ( 1.15 sec) Ar-ref-3.inp -42.11488990470020 OK ( 8.75 sec) Ar-ref-4.inp -42.28547136845754 OK ( 12.26 sec) Ar-ref-5.inp -42.11488990470016 OK ( 4.44 sec) Ar-ref-6.inp -42.28547136845756 OK ( 5.54 sec) Ar-ref-7.inp -42.28547136845754 OK ( 4.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-sparsity (103 of 224) done in 40.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-embed H2O_H2_pbe.inp -18.324584645472026 OK ( 14.79 sec) H2O_H2_pbe_mp2.inp -18.317851247004953 OK ( 18.76 sec) H2O_H2_pbe_rpa_restart.inp -18.361086670578505 OK ( 7.81 sec) H4_H8_pbe_pbe0_const_pot.inp -3.973429059113813 OK ( 66.47 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711925 OK ( 8.09 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558193 OK ( 7.26 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244876 OK ( 15.04 sec) H2O_H2_pbe_grid.inp -18.324651451135047 OK ( 13.15 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387296 OK ( 7.08 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378214 OK ( 6.08 sec) H_H_given_embed.inp -0.490806789474799 OK ( 2.57 sec) H2O_H2_pbe_baerends_uks.inp -18.324654528256865 OK ( 33.28 sec) H2O_H2_pbe_FAB.inp -18.382658543410617 OK ( 21.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-embed (58 of 224) done in 227.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-hybrid-3 (116 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.17 sec) H2OandI-dangchang.inp -0.264972264737E+01 OK ( 18.37 sec) deca_cg.inp -0.710872118265616 OK ( 0.55 sec) deca_sc.inp -0.252779471272460 OK ( 0.76 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.04 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.08 sec) nacl_cg.inp -160.303854183949881 OK ( 3.02 sec) nacl_sc.inp -160.303854183861347 OK ( 4.69 sec) quartz_cg.inp 0.110910625643E+02 OK ( 14.34 sec) quartz_sc.inp 0.110910625668E+02 OK ( 13.79 sec) flibe.inp -0.117512040363E+01 OK ( 0.21 sec) fli_small1.inp 1.310083443876858 OK ( 0.04 sec) fli_small2.inp -0.280532103030175 OK ( 0.04 sec) fli_small3.inp -0.204261021617205 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-pol (98 of 224) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-excl-R (117 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-3 (115 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 1.43 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 1.25 sec) JAC_distr.inp -0.123353543684E+03 OK ( 20.46 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.43 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.12 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 1.12 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.39 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 1.78 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.69 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.19 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.11 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 0.56 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 0.51 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 0.50 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 1.19 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 1.06 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 1.19 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 1.33 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 1.35 sec) cubane_15.inp 0.1143720633 OK ( 0.60 sec) cubane_0.inp 0.1143720633 OK ( 0.70 sec) cf_genpot_debug.inp - OK ( 0.24 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 1.98 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 1.24 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.31 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.07 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.06 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.07 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.36 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.45 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.37 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.45 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-6 (99 of 224) done in 54.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-md-extrap extrap-1.inp -34.29743948288447 OK ( 1.41 sec) extrap-2.inp -34.29743973262727 OK ( 1.44 sec) extrap-3.inp -34.29743973259222 OK ( 1.47 sec) extrap-4.inp -23.96820372058747 OK ( 1.49 sec) extrap-5.inp -34.29743973259222 OK ( 1.48 sec) extrap-6.inp -34.29743996643138 OK ( 1.38 sec) extrap-7.inp -24.76644638274711 OK ( 1.56 sec) extrap-8.inp -34.29743818524955 OK ( 1.32 sec) extrap-9.inp -34.29743969070998 OK ( 1.63 sec) extrap-10.inp -34.29743973259223 OK ( 1.58 sec) extrap-1-far.inp -34.03789137521019 OK ( 1.46 sec) extrap-2-far.inp -34.03789135561561 OK ( 1.81 sec) extrap-3-far.inp -34.03789135566730 OK ( 1.36 sec) extrap-4-far.inp -34.03789135566566 OK ( 1.52 sec) extrap-5-far.inp -34.03789135566728 OK ( 1.63 sec) extrap-6-far.inp -34.03789123925030 OK ( 1.24 sec) extrap-7-far.inp -34.03789133026785 OK ( 1.58 sec) extrap-8-far.inp -34.03789135566644 OK ( 1.30 sec) extrap-9-far.inp -34.03789156693585 OK ( 1.60 sec) extrap-10-far.inp -34.03789135566726 OK ( 1.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-md-extrap (109 of 224) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-4 (114 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-excl-G (119 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246289270 OK ( 6.33 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080372851 OK ( 7.32 sec) CH3-BP-CAUCHY.inp -7.36936246289270 OK ( 6.94 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080372850 OK ( 8.33 sec) CH4-BP-MO_DIAG.inp -8.07859057522335 OK ( 5.15 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522335 OK ( 4.50 sec) CH4-BP-NONE.inp -8.07630758920019 OK ( 4.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-admm-2 (104 of 224) done in 46.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/SE/regtest H2O-MNDO.inp -351.41062851273352 OK ( 0.08 sec) c2h4.inp -311.78373390456744 OK ( 0.08 sec) ch2o.inp -475.58698781898755 OK ( 0.14 sec) ch4.inp -180.05471494670985 OK ( 0.10 sec) ch4-restart.inp -180.05471494670991 OK ( 0.04 sec) h2o.inp -348.56201315272034 OK ( 0.23 sec) h2o_lsd.inp -348.56201315083587 OK ( 0.30 sec) h2op.inp -325.35457974557698 OK ( 0.10 sec) hcn.inp -346.49686119222844 OK ( 0.06 sec) hf.inp -499.98506659307861 OK ( 0.22 sec) nh4.inp -256.98965446201623 OK ( 0.17 sec) st.inp -2068.33296095935520 OK ( 0.94 sec) ch4-ot.inp -180.05385433112980 OK ( 0.29 sec) h2o_lsd-ot.inp -348.56201309940354 OK ( 3.64 sec) O-ROKS.inp -316.09951999999998 OK ( 0.02 sec) O2-ROKS.inp -641.56947944509739 OK ( 0.43 sec) NO2-ROKS.inp -746.41195754911269 OK ( 0.34 sec) c2h4_rm1.inp -306.76506723638988 OK ( 0.15 sec) h2op_2.inp -329.25843413988997 OK ( 0.84 sec) h2po4.inp -2630.34613336731400 OK ( 3.40 sec) geom.inp -5484.98115383717322 OK ( 5.49 sec) b2h6_pm6.inp -191.26932146375444 OK ( 0.22 sec) ch2o_pm6.inp -440.23051289700675 OK ( 0.26 sec) hcn_pm6.inp -314.52868313880913 OK ( 0.17 sec) H2O-MNDOD.inp -351.41062850631897 OK ( 0.26 sec) hcl.inp -277.98253318495534 OK ( 0.14 sec) brcl.inp -421.70439235613458 OK ( 0.09 sec) sih_x.inp -96.26092844300443 OK ( 0.10 sec) sih_y.inp -96.26092844300445 OK ( 0.07 sec) tio.inp -349.24954119989451 OK ( 0.08 sec) tio_noheader.inp -349.24954119989451 OK ( 0.16 sec) H2O-MNDO-si.inp -351.41062850810113 OK ( 0.06 sec) H2O-MNDO-si-nc.inp -351.41062851273352 OK ( 0.07 sec) h2o_gks.inp -312.50238362395936 OK ( 0.05 sec) h2o_gks_p.inp -312.50255232278306 OK ( 0.99 sec) h2o_gks_e.inp -312.28506268668906 OK ( 0.85 sec) ice-ewald-mol.inp -2502.02061965270150 OK ( 0.51 sec) ice-ewald-nomol.inp -2502.02061965270150 OK ( 0.54 sec) ice-ewald-r_cut.inp -2502.01852258319013 OK ( 0.49 sec) dimer_atprop.inp -697.08211512092350 OK ( 0.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/SE/regtest (106 of 224) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-lrigpw (121 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055041159 OK ( 1.21 sec) H2-big-2.inp -27.808422055528279 OK ( 1.30 sec) H2-big-3.inp -27.808586398678838 OK ( 1.49 sec) H2-big-4.inp -27.808505168773845 OK ( 1.25 sec) H2-big-5.inp -18.233645147453608 OK ( 0.81 sec) H2-big-6.inp -18.233645147453608 OK ( 0.52 sec) H2-big-7.inp -27.808422055041152 OK ( 2.50 sec) H2-big-8.inp -27.808422055041152 OK ( 2.58 sec) H2-big-9.inp -27.808395635731483 OK ( 1.49 sec) H2-big-10.inp -27.861569058109726 OK ( 6.00 sec) H2-big-11.inp -27.861589945800024 OK ( 10.39 sec) H2-big-12.inp -27.808422055041152 OK ( 1.27 sec) H2O-32-se-ls-2.inp -91.844809918019422 OK ( 1.26 sec) H2-big-nimages.inp -27.808422055041159 OK ( 1.31 sec) H2O-32-dftb-ls-2.inp -32.574187310759349 OK ( 0.25 sec) H2O-32-dftb-ls-2-2.inp -32.566467831901434 OK ( 0.85 sec) H2O-32-dftb-ls-3.inp -65.156508574688971 OK ( 0.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-dm-ls-scf-1 (107 of 224) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-lrigpw-2 (122 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/ATOM/regtest-2 (120 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QMMM/QS/regtest-3 (118 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797546 OK ( 7.83 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672462 OK ( 9.20 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209010 OK ( 10.67 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230253 OK ( 1.99 sec) Ar_neumann.inp -21.07453252008565 OK ( 24.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-ps-implicit-1-2 (100 of 224) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-admm-3 (123 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245524874 OK ( 7.59 sec) CH3-BP-NONE_DM.inp -7.36784986949225 OK ( 7.10 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787150447 OK ( 8.20 sec) CH4-BP-NONE_DM.inp -8.07630758920039 OK ( 5.10 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364430 OK ( 5.00 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448824594 OK ( 4.02 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554813 OK ( 5.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-admm-dm (108 of 224) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-gw-cubic (124 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.407240364456342 OK ( 23.79 sec) H2O_DSD-BLYP.inp -76.445481876244102 OK ( 24.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-double-hybrid-2 (105 of 224) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-double-hybrid-1 (125 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.418589977568658 OK ( 17.48 sec) CH3_B2PLYP_allelec.inp -39.776989558289060 OK ( 21.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-double-hybrid-3 (110 of 224) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-mp2-4 (126 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647255 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-excl-R (117 of 224) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-sym-3 (127 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134795 OK ( 23.41 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400041283 OK ( 13.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-ps-implicit-2-3 (111 of 224) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-gpw-6-4 (128 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-excl-G (119 of 224) done in 24.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.06 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 0.52 sec) nh3-meta-ref.inp - OK ( 0.21 sec) nh3-meta-ref2.inp - OK ( 0.08 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 0.48 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 0.50 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 0.47 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 0.53 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 0.42 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 0.47 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 0.89 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.08 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.19 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.20 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.19 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.21 sec) H2O-restraint_3x3.inp 0.769155421055E-03 OK ( 0.09 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.20 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.19 sec) loop.inp -0.110975214201E+01 OK ( 0.39 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.14 sec) cyhex.inp 0.334467445119E-01 OK ( 0.11 sec) cycbut.inp 0.146699955633E+00 OK ( 0.11 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.06 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.06 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.08 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.09 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.06 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.08 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.12 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.09 sec) acn_respa.inp -0.161228239673E+00 OK ( 0.84 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.16 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.38 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.18 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.19 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.17 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 0.46 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 0.51 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.15 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.11 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 0.43 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 0.48 sec) nh3-meta-walks_1r.inp 0.955868401521E-02 OK ( 0.55 sec) nh3-meta-walks_2r.inp 0.146633526492E-01 OK ( 0.45 sec) H2O-meta-combine.inp 0.103117811762E-02 OK ( 0.16 sec) lewis.inp -25.423499443424969 OK ( 0.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-4 (114 of 224) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/LIBTEST (129 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-5-vib (130 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674841392 OK ( 3.75 sec) H2O-meta.inp -17.16168353864566 OK ( 3.67 sec) H2O-meta_res0.inp -17.16173774136353 OK ( 1.65 sec) H2O-meta_res1.inp -17.16200759021189 OK ( 0.92 sec) H2O-meta_res2.inp -17.16019189138903 OK ( 2.26 sec) H2O-meta_res3.inp -17.16211383661781 OK ( 2.26 sec) H2O-tpss.inp -34.47564039699694 OK ( 1.69 sec) H2O-tpss_new.inp -34.47564039699693 OK ( 1.59 sec) farming.inp - OK ( 4.57 sec) H2O-meta_coord.inp -0.171568202244E+02 OK ( 3.72 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 2.38 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 2.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-gpw-2-2 (112 of 224) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-hfx-stress (131 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.26 sec) He_1.inp -1.399307796698 OK ( 0.03 sec) He_2.inp -1.336212351224 OK ( 0.03 sec) He_3.inp -1.416270865184 OK ( 0.04 sec) He_4.inp -1.344280962964 OK ( 0.03 sec) He_5.inp -1.408879880907 OK ( 0.03 sec) F_1.inp -24.171954774816 OK ( 0.10 sec) F_2.inp -24.171954774816 OK ( 0.08 sec) F_3.inp -24.171954774816 OK ( 0.09 sec) F_4.inp -23.517790822115 OK ( 0.06 sec) F_5.inp -23.437623684262 OK ( 0.06 sec) U.inp -25598.253318868767 OK ( 5.44 sec) Ru.inp -15.9518066199 OK ( 2.27 sec) Ru_basis.inp -15.951806619855 OK ( 0.08 sec) Ru_conf.inp -15.9897774741 OK ( 3.54 sec) atom_1.inp -0.462506882641 OK ( 0.06 sec) atom_2.inp -0.356859139125 OK ( 0.07 sec) atom_3.inp -0.462506882641 OK ( 0.08 sec) atom_4.inp -0.146531730136 OK ( 0.07 sec) atom_5.inp -0.462506882641 OK ( 0.05 sec) atom_c1.inp -0.460470116001 OK ( 0.03 sec) atom_c2.inp -0.348633649362 OK ( 0.03 sec) atom_c3.inp -0.460470116001 OK ( 0.03 sec) atom_c4.inp -0.038182392054 OK ( 0.03 sec) atom_c5.inp -0.460470116001 OK ( 0.03 sec) slater_0.inp -2.847630187388 OK ( 0.01 sec) slater_1.inp -526.292493965898 OK ( 0.02 sec) slater_2.inp -24.243036046118 OK ( 0.24 sec) slater_3.inp -2.838751324071 OK ( 0.01 sec) slater_4.inp 8.063992740899 OK ( 0.04 sec) slater_5.inp 109583.1142107928 OK ( 0.04 sec) slater_6.inp 3762956.0616812208 OK ( 0.21 sec) slater_7.inp -2.8616551247 OK ( 0.74 sec) slater_8.inp -0.1875976021 OK ( 0.06 sec) slater_9.inp -525.7615443522 OK ( 0.21 sec) slater_10.inp -2.841058209720 OK ( 0.01 sec) Hg.inp -19601.624766751356 OK ( 2.82 sec) C.inp -37.799871796427 OK ( 0.24 sec) C_ADMM.inp -37.758721798834 OK ( 0.22 sec) C_tpss.inp -37.801438870459 OK ( 0.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/ATOM/regtest-2 (120 of 224) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-admm-1 (132 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.22 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.30 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.18 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.69 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.21 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.32 sec) al2o3.inp -0.281494799779E+03 OK ( 0.73 sec) al2o3-res.inp -0.281518554272E+03 OK ( 2.34 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.31 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.34 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.42 sec) nh3_dist_npt.inp -0.612567549412E+00 OK ( 0.49 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.24 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.27 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.21 sec) cu_eam_3.inp -0.089118611086518 OK ( 2.51 sec) NaCl.inp -0.754271873807E+02 OK ( 0.47 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.54 sec) water_2_TS.inp -0.0007023080 OK ( 2.93 sec) water_2_TS_CG.inp -0.0034700359 OK ( 7.02 sec) argon.inp -0.0001787063 OK ( 1.99 sec) 2d_pot.inp -0.3565450054 OK ( 0.05 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.42 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.45 sec) ace_ala_nme-amber.inp -0.1257394724 OK ( 0.31 sec) agpt.inp -0.292077327941E+01 OK ( 0.48 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.10 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.03 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.03 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-3 (115 of 224) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-sym-4 (133 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166135155 OK ( 0.73 sec) C4H10-qmmm-gauss-1.inp -27.99615935895864 OK ( 0.45 sec) C4H10-qmmm-gauss-2.inp -14.5644203759 OK ( 0.56 sec) C4H10-qmmm-gauss-3.inp -16.28646466218862 OK ( 1.01 sec) C4H10-qmmm-gauss-4.inp -14.20640099629950 OK ( 1.06 sec) C4H10-qmmm-gauss-5.inp -14.20640099629950 OK ( 1.03 sec) C4H10-qmmm-gauss-6.inp -14.20640099629961 OK ( 1.14 sec) C4H10-qmmm-gauss-7.inp -14.93841856898774 OK ( 1.12 sec) C4H10-qmmm-gauss-9.inp -14.5593809075 OK ( 0.60 sec) C4H10-qmmm-gauss-10.inp -58.7819435512 OK ( 0.70 sec) C4H10-qmmm-gauss-11.inp -69.4186451941 OK ( 1.56 sec) C11H24-qmmm-gauss-0.inp -27.4305594837 OK ( 1.52 sec) sio2-qmmm-gauss-1.inp -487.25602647620701 OK ( 1.42 sec) sio2-qmmm-gauss-2.inp -487.31898447629737 OK ( 1.49 sec) sio2-qmmm-gauss-3.inp -488.02714101493734 OK ( 0.96 sec) constr.inp -28.2314151412 OK ( 2.71 sec) C4H10-qmmm-gauss-12.inp -14.20640099629937 OK ( 1.04 sec) constr_hb_mm.inp -30.72831524242599 OK ( 1.92 sec) constr_hb_qm.inp -30.55019251857211 OK ( 1.94 sec) water_3_dist.inp -0.171314409831E+02 OK ( 0.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QMMM/QS/regtest-3 (118 of 224) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-sym-2 (134 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 7.21 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 9.37 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 8.42 sec) NO2-EPR-keys-1.inp -0.137161E-02 OK ( 6.16 sec) H2Om.inp -75.90112324269239 OK ( 6.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-epr-1 (113 of 224) done in 40.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223439 OK ( 6.63 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401854 OK ( 2.89 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312665 OK ( 2.87 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702200 OK ( 6.44 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245502227 OK ( 2.43 sec) Li-hybrid-MCY3.inp -7.46323602712953 OK ( 10.59 sec) Ne-hybrid-MCY3.inp -128.86159937474898 OK ( 3.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-hybrid-3 (116 of 224) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-sym-5 (136 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-gapw-3 (135 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.04 sec) c_27_CdSb.inp - OK ( 0.06 sec) c_27_Cementite.inp - OK ( 0.08 sec) c_27_CNCl.inp - OK ( 0.04 sec) c_27_Co2Si.inp - OK ( 0.10 sec) c_27_CrB.inp - OK ( 0.07 sec) c_27_Cu3Sb.inp - OK ( 0.05 sec) c_27_CuSbS2.inp - OK ( 0.10 sec) c_27_CuTe.inp - OK ( 0.04 sec) c_27_Fe2C.inp - OK ( 0.06 sec) c_27_FeB.inp - OK ( 0.06 sec) c_27_FeS2.inp - OK ( 0.06 sec) c_27_Ga3Pt5.inp - OK ( 0.07 sec) c_27_GeS.inp - OK ( 0.05 sec) c_27_gPu.inp - OK ( 0.03 sec) c_27_HgCl2.inp - OK ( 0.06 sec) c_27_I2.inp - OK ( 0.03 sec) c_27_KCNS.inp - OK ( 0.09 sec) c_27_MgB2C2.inp - OK ( 0.18 sec) c_27_MgB4.inp - OK ( 0.11 sec) c_27_MnP.inp - OK ( 0.05 sec) c_27_MoPt2.inp - OK ( 0.05 sec) c_27_PbCl2.inp - OK ( 0.06 sec) c_27_PtSn4.inp - OK ( 0.06 sec) c_27_ReSi2.inp - OK ( 0.05 sec) c_27_Sb2O3.inp - OK ( 0.16 sec) c_27_Sb2S3.inp - OK ( 0.08 sec) c_27_sGa.inp - OK ( 0.03 sec) c_27_SnS.inp - OK ( 0.05 sec) c_27_SSi2.inp - OK ( 0.06 sec) c_27_TiO2.inp - OK ( 0.13 sec) c_27_TiS2.inp - OK ( 0.06 sec) c_27_TlF.inp - OK ( 0.04 sec) c_28_aHg.inp - OK ( 0.02 sec) c_28_arsenic.inp - OK ( 0.03 sec) c_28_bPo.inp - OK ( 0.03 sec) c_28_CO.inp - OK ( 0.04 sec) c_28_corundum.inp - OK ( 0.09 sec) c_28_CoU.inp - OK ( 0.05 sec) c_28_CuPt.inp - OK ( 0.04 sec) c_28_Ga4Ni.inp - OK ( 0.10 sec) c_28_NH3.inp - OK ( 0.12 sec) c_28_NiSSb.inp - OK ( 0.09 sec) c_29_Al12W.inp - OK ( 0.08 sec) c_29_aN2.inp - OK ( 0.04 sec) c_29_BC8.inp - OK ( 0.05 sec) c_29_bixbyite.inp - OK ( 0.23 sec) c_29_SC16.inp - OK ( 0.09 sec) c_29_skutterudite.inp - OK ( 0.09 sec) c_2_aPu.inp - OK ( 0.08 sec) c_2_Cf.inp - OK ( 0.03 sec) c_2_P2I4.inp - OK ( 0.04 sec) c_31_aMn.inp - OK ( 0.18 sec) c_31_AsCu3S4.inp - OK ( 0.08 sec) c_31_C3Pu2.inp - OK ( 0.10 sec) c_31_cl16.inp - OK ( 0.05 sec) c_31_Cu5Zn8.inp - OK ( 0.13 sec) c_31_Fe4C.inp - OK ( 0.05 sec) c_31_MgAgAs.inp - OK ( 0.09 sec) c_31_MgSnCu4.inp - OK ( 0.10 sec) c_31_SiF4.inp - OK ( 0.05 sec) c_31_sulvanite.inp - OK ( 0.06 sec) c_31_zincblende.inp - OK ( 0.06 sec) c_32_Ag2O.inp - OK ( 0.06 sec) c_32_aPo.inp - OK ( 0.04 sec) c_32_aReO3.inp - OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-sym-3 (127 of 224) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-ri-laplace-mp2 (137 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198121 OK ( 4.64 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522335 OK ( 4.38 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105474 OK ( 4.41 sec) CH4-BP-CAUCHY.inp -8.07859057522335 OK ( 4.05 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105474 OK ( 4.30 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554813 OK ( 5.15 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003348078 OK ( 5.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-admm-3 (123 of 224) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-sym-1 (138 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.04 sec) c_17_rutile.inp - OK ( 0.05 sec) c_17_sCrFe.inp - OK ( 0.27 sec) c_17_SeTl.inp - OK ( 0.06 sec) c_17_Si2U3.inp - OK ( 0.06 sec) c_17_SiU3.inp - OK ( 0.12 sec) c_17_TCC.inp - OK ( 0.05 sec) c_17_ThH2.inp - OK ( 0.05 sec) c_17_V4Zn5.inp - OK ( 0.08 sec) c_17_zircon.inp - OK ( 0.08 sec) c_1_AsKSe2.inp - OK ( 0.06 sec) c_1_FeS2.inp - OK ( 0.07 sec) c_21_bainite.inp - OK ( 0.06 sec) c_21_bquartz.inp - OK ( 0.06 sec) c_21_CrSi2.inp - OK ( 0.04 sec) c_21_Mg2Ni.inp - OK ( 0.07 sec) c_22_Al5C3N.inp - OK ( 0.10 sec) c_22_bgraphite.inp - OK ( 0.04 sec) c_22_BN.inp - OK ( 0.04 sec) c_22_moissanite4.inp - OK ( 0.04 sec) c_22_moissanite6.inp - OK ( 0.07 sec) c_22_wurzite.inp - OK ( 0.04 sec) c_23_calcite.inp - OK ( 0.07 sec) c_23_Fe2P.inp - OK ( 0.05 sec) c_23_KAgCN2.inp - OK ( 0.12 sec) c_24_aLa.inp - OK ( 0.04 sec) c_24_AlB4Mg.inp - OK ( 0.07 sec) c_24_AlCCr2.inp - OK ( 0.09 sec) c_24_AlN3Ti4.inp - OK ( 0.10 sec) c_24_AsTi.inp - OK ( 0.05 sec) c_24_BNk.inp - OK ( 0.04 sec) c_24_CaCu5.inp - OK ( 0.05 sec) c_24_CaIn2.inp - OK ( 0.04 sec) c_24_CMo.inp - OK ( 0.08 sec) c_24_CoSn.inp - OK ( 0.07 sec) c_24_Ctb.inp - OK ( 0.05 sec) c_24_Cu2Te.inp - OK ( 0.04 sec) c_24_CuS.inp - OK ( 0.07 sec) c_24_graphite.inp - OK ( 0.05 sec) c_24_hcpA3.inp - OK ( 0.04 sec) c_24_idealo.inp - OK ( 0.05 sec) c_24_InNi2.inp - OK ( 0.06 sec) c_24_lavesC14.inp - OK ( 0.05 sec) c_24_lavesC36.inp - OK ( 0.11 sec) c_24_Li3N.inp - OK ( 0.04 sec) c_24_LiBC.inp - OK ( 0.07 sec) c_24_londsalite.inp - OK ( 0.05 sec) c_24_MoS2.inp - OK ( 0.06 sec) c_24_Na3As.inp - OK ( 0.06 sec) c_24_Ni3Sn.inp - OK ( 0.05 sec) c_24_NiAs.inp - OK ( 0.05 sec) c_24_sHex.inp - OK ( 0.07 sec) c_24_tridymite.inp - OK ( 0.06 sec) c_24_W2B5.inp - OK ( 0.10 sec) c_25_AgAuSe.inp - OK ( 0.06 sec) c_25_AlPS4.inp - OK ( 0.07 sec) c_25_BaS3.inp - OK ( 0.06 sec) c_27_aIrV.inp - OK ( 0.04 sec) c_27_aNp.inp - OK ( 0.06 sec) c_27_aS.inp - OK ( 0.11 sec) c_27_aU.inp - OK ( 0.04 sec) c_27_bP.inp - OK ( 0.03 sec) c_27_C3Cr7.inp - OK ( 0.22 sec) c_27_CaCl2.inp - OK ( 0.04 sec) c_27_CaTiO3.inp - OK ( 0.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-sym-2 (134 of 224) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-cdft-4-3 (139 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155212682314620 OK ( 14.12 sec) H2O_B2PLYP.inp -76.418606876210745 OK ( 24.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-double-hybrid-1 (125 of 224) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-1-2 (140 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.05 sec) c_8_Fe2P.inp - OK ( 0.09 sec) c_8_gSe.inp - OK ( 0.02 sec) c_8_Ni3S2.inp - OK ( 0.05 sec) c_9_LiNbO3.inp - OK ( 0.07 sec) c_9_moissanite.inp - OK ( 0.06 sec) c_9_NiS.inp - OK ( 0.05 sec) c_s24_CrCl3.inp - OK ( 0.09 sec) G_C1.inp - OK ( 0.03 sec) G_C2h.inp - OK ( 0.04 sec) G_C2.inp - OK ( 0.02 sec) G_C2v.inp - OK ( 0.01 sec) G_C3h.inp - OK ( 0.03 sec) G_C3.inp - OK ( 0.02 sec) G_C3v.inp - OK ( 0.02 sec) G_C4h.inp - OK ( 0.01 sec) G_C4.inp - OK ( 0.02 sec) G_C4v.inp - OK ( 0.02 sec) G_C5h.inp - OK ( 0.02 sec) G_C5.inp - OK ( 0.02 sec) G_C5v.inp - OK ( 0.02 sec) G_C6h.inp - OK ( 0.02 sec) G_C6.inp - OK ( 0.02 sec) G_C6v.inp - OK ( 0.02 sec) G_C7h.inp - OK ( 0.02 sec) G_C7.inp - OK ( 0.02 sec) G_C7v.inp - OK ( 0.02 sec) G_C8h.inp - OK ( 0.03 sec) G_C8.inp - OK ( 0.03 sec) G_C8v.inp - OK ( 0.02 sec) G_Ci.inp - OK ( 0.04 sec) G_Cinfv.inp - OK ( 0.02 sec) G_Cs.inp - OK ( 0.02 sec) G_D2d.inp - OK ( 0.02 sec) G_D2h.inp - OK ( 0.02 sec) G_D2.inp - OK ( 0.01 sec) G_D3d.inp - OK ( 0.02 sec) G_D3h.inp - OK ( 0.03 sec) G_D3.inp - OK ( 0.01 sec) G_D4d.inp - OK ( 0.02 sec) G_D4h.inp - OK ( 0.02 sec) G_D4.inp - OK ( 0.02 sec) G_D5d.inp - OK ( 0.02 sec) G_D5h.inp - OK ( 0.02 sec) G_D5.inp - OK ( 0.02 sec) G_D6d.inp - OK ( 0.02 sec) G_D6h.inp - OK ( 0.02 sec) G_D6.inp - OK ( 0.01 sec) G_D7d.inp - OK ( 0.01 sec) G_D7h.inp - OK ( 0.02 sec) G_D7.inp - OK ( 0.02 sec) G_D8d.inp - OK ( 0.03 sec) G_D8h.inp - OK ( 0.02 sec) G_D8.inp - OK ( 0.02 sec) G_Dinfh.inp - OK ( 0.02 sec) G_Ih.inp - OK ( 0.03 sec) G_I.inp - OK ( 0.08 sec) G_Kh.inp - OK ( 0.02 sec) G_Oh.inp - OK ( 0.02 sec) G_O.inp - OK ( 0.03 sec) G_S4.inp - OK ( 0.02 sec) G_S6.inp - OK ( 0.02 sec) G_S8.inp - OK ( 0.02 sec) G_Td.inp - OK ( 0.01 sec) G_Th.inp - OK ( 0.02 sec) G_T.inp - OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-sym-5 (136 of 224) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-1-3 (141 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664192 OK ( 1.62 sec) c8_broy.inp -43.77621008751444 OK ( 1.65 sec) c8_broy_gop.inp -44.22132785406080 OK ( 3.03 sec) c8_broy_gapw.inp -41.31719460954854 OK ( 3.05 sec) c8_broy_gapw_gop.inp -41.82739236901937 OK ( 6.36 sec) Ne_nlcc_md.inp -70.15254024270206 OK ( 4.49 sec) c8_broy_elpa.inp -43.77621008751448 OK ( 1.65 sec) Ne_GAPW_nlcc_md.inp -70.17028025545554 OK ( 3.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-gpw-6-4 (128 of 224) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-cdft-diag (142 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-gw-cubic G0W0_H2O_PBE0.inp 16.66 OK ( 9.30 sec) G0W0_H2O_PBE_periodic.inp 15.50 OK ( 22.44 sec) G0W0_OH_PBE.inp 11.65 OK ( 9.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-gw-cubic (124 of 224) done in 43.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.11 sec) wat_freq_norot.inp 1736.710173 OK ( 0.12 sec) wat_freq_freeze.inp -37.593284 OK ( 0.07 sec) wat_mode_sel.inp 3370.325146 OK ( 0.09 sec) wat_mode_sel_range.inp 1736.718534 OK ( 0.08 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.37 sec) N3dye_geoopt.inp 0.5616272352 OK ( 14.18 sec) N3dye_vib_bfgs.inp 1503.829049 OK ( 3.22 sec) N3dye_vib_bfgs2.inp 1721.151827 OK ( 1.17 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.26 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.19 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.30 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 1.21 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-5-vib (130 of 224) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-rtp-2 (143 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-gpw-6-3 (144 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.24 sec) c_32_B6Cu.inp - OK ( 0.06 sec) c_32_BaHg11.inp - OK ( 0.12 sec) c_32_bcc.inp - OK ( 0.06 sec) c_32_bcristobalite.inp - OK ( 0.17 sec) c_32_Ca33Ge.inp - OK ( 0.15 sec) c_32_Ca7Ge.inp - OK ( 0.35 sec) c_32_causterite.inp - OK ( 0.18 sec) c_32_cferrite.inp - OK ( 0.66 sec) c_32_Cr23C6.inp - OK ( 0.52 sec) c_32_Cr3Si.inp - OK ( 0.07 sec) c_32_CsCl.inp - OK ( 0.05 sec) c_32_Cu2Mg.inp - OK ( 0.18 sec) c_32_Cu3Au.inp - OK ( 0.07 sec) c_32_diamond.inp - OK ( 0.10 sec) c_32_F3W3C.inp - OK ( 0.32 sec) c_32_fcc.inp - OK ( 0.11 sec) c_32_ferrite.inp - OK ( 0.16 sec) c_32_fluorite.inp - OK ( 0.23 sec) c_32_Ga4Ni3.inp - OK ( 0.27 sec) c_32_hausterite.inp - OK ( 0.18 sec) c_32_Heusler.inp - OK ( 0.37 sec) c_32_hferrite16.inp - OK ( 0.14 sec) c_32_hferrite54.inp - OK ( 0.21 sec) c_32_La2O3.inp - OK ( 0.10 sec) c_32_NaCl.inp - OK ( 0.23 sec) c_32_NbO.inp - OK ( 0.07 sec) c_32_NiTi2.inp - OK ( 0.22 sec) c_32_Pt3O4.inp - OK ( 0.12 sec) c_32_Sb2Tl7.inp - OK ( 0.16 sec) c_32_Si34.inp - OK ( 0.25 sec) c_32_Si46.inp - OK ( 0.18 sec) c_32_spinel.inp - OK ( 0.29 sec) c_32_UB12.inp - OK ( 0.23 sec) c_3_Te.inp - OK ( 0.03 sec) c_4_PbZrO3.inp - OK ( 0.04 sec) c_5_AgAuTe4.inp - OK ( 0.07 sec) c_5_AlCl3.inp - OK ( 0.05 sec) c_5_AsCu3S4.inp - OK ( 0.07 sec) c_5_aSe.inp - OK ( 0.15 sec) c_5_AsGa.inp - OK ( 0.04 sec) c_5_AsK3S4.inp - OK ( 0.10 sec) c_5_Au5Mn2.inp - OK ( 0.05 sec) c_5_AuTe2.inp - OK ( 0.06 sec) c_5_B2Pd5.inp - OK ( 0.07 sec) c_5_bSe.inp - OK ( 0.06 sec) c_5_CdTe.inp - OK ( 0.03 sec) c_5_CeNiC2.inp - OK ( 0.05 sec) c_5_CuO.inp - OK ( 0.05 sec) c_5_FeCaSi2O6.inp - OK ( 0.12 sec) c_5_GeS2.inp - OK ( 0.07 sec) c_5_HgBr2.inp - OK ( 0.04 sec) c_5_KClO3.inp - OK ( 0.07 sec) c_5_NiTi.inp - OK ( 0.04 sec) c_5_O2.inp - OK ( 0.03 sec) c_5_P84.inp - OK ( 0.39 sec) c_5_PdSn2.inp - OK ( 0.05 sec) c_5_Pu.inp - OK ( 0.10 sec) c_5_ZrO2.inp - OK ( 0.14 sec) c_7_AgZn.inp - OK ( 0.06 sec) c_7_BiI3.inp - OK ( 0.04 sec) c_7_cubane.inp - OK ( 0.08 sec) c_7_FeTiO3.inp - OK ( 0.07 sec) c_7_PdAl.inp - OK ( 0.12 sec) c_8_AlF3.inp - OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-sym-4 (133 of 224) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-15 (145 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557463616 OK ( 10.44 sec) H2O_ADMM_MP2.inp -17.275288074990375 OK ( 26.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-mp2-4 (126 of 224) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-hybrid-2 (146 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.08 sec) c_10_Al3Ni2.inp - OK ( 0.05 sec) c_10_aSm.inp - OK ( 0.04 sec) c_10_BaPtSb.inp - OK ( 0.05 sec) c_10_bB.inp - OK ( 0.69 sec) c_10_Bi2Te3.inp - OK ( 0.06 sec) c_10_bO2.inp - OK ( 0.03 sec) c_10_CaC6.inp - OK ( 0.07 sec) c_10_caswellsiverite.inp - OK ( 0.06 sec) c_10_Fe7W6.inp - OK ( 0.08 sec) c_10_H3Ho.inp - OK ( 0.10 sec) c_10_hgraphite.inp - OK ( 0.03 sec) c_10_LiNbO3.inp - OK ( 0.07 sec) c_10_Mo2B5.inp - OK ( 0.08 sec) c_10_omega.inp - OK ( 0.04 sec) c_10_WC.inp - OK ( 0.04 sec) c_12_Al2CdS4.inp - OK ( 0.05 sec) c_12_BPO4.inp - OK ( 0.06 sec) c_13_MoNi4.inp - OK ( 0.05 sec) c_13_PdS.inp - OK ( 0.07 sec) c_13_Te4Ti5.inp - OK ( 0.04 sec) c_14_cristaobalite.inp - OK ( 0.06 sec) c_14_keatite.inp - OK ( 0.16 sec) c_14_ST12.inp - OK ( 0.06 sec) c_15_BaS3.inp - OK ( 0.04 sec) c_15_chalcopyrite.inp - OK ( 0.07 sec) c_15_PZT.inp - OK ( 0.05 sec) c_15_stannite.inp - OK ( 0.08 sec) c_17_Al2Cu.inp - OK ( 0.05 sec) c_17_Al3Ti.inp - OK ( 0.05 sec) c_17_Al3Zr.inp - OK ( 0.06 sec) c_17_Al4Ba.inp - OK ( 0.04 sec) c_17_anatase.inp - OK ( 0.06 sec) c_17_aPa.inp - OK ( 0.03 sec) c_17_AsCuSiZr.inp - OK ( 0.14 sec) c_17_AuCu.inp - OK ( 0.04 sec) c_17_B50.inp - OK ( 0.32 sec) c_17_bBeO.inp - OK ( 0.06 sec) c_17_BCT5Si.inp - OK ( 0.03 sec) c_17_bNp.inp - OK ( 0.03 sec) c_17_bSn.inp - OK ( 0.02 sec) c_17_bU.inp - OK ( 0.10 sec) c_17_Cu2Sb.inp - OK ( 0.05 sec) c_17_CuTi3.inp - OK ( 0.06 sec) c_17_Ga2Hf.inp - OK ( 0.06 sec) c_17_gCuTi.inp - OK ( 0.04 sec) c_17_HoCoGa5.inp - OK ( 0.06 sec) c_17_In2S3.inp - OK ( 0.13 sec) c_17_In.inp - OK ( 0.03 sec) c_17_Ir3Si.inp - OK ( 0.07 sec) c_17_Mn12Th.inp - OK ( 0.15 sec) c_17_Mn3O4.inp - OK ( 0.08 sec) c_17_MoB.inp - OK ( 0.06 sec) c_17_MoSi2.inp - OK ( 0.04 sec) c_17_N2.inp - OK ( 0.03 sec) c_17_NbNi8.inp - OK ( 0.08 sec) c_17_NbP.inp - OK ( 0.05 sec) c_17_PbO.inp - OK ( 0.03 sec) c_17_PPr4.inp - OK ( 0.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-sym-1 (138 of 224) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-dm-ls-scf-2 (147 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731282717 OK ( 9.60 sec) H2_tz2p_lri_diag.inp -1.05776908391420 OK ( 3.04 sec) H2_tz2p_lri_ot.inp -1.10263848157933 OK ( 3.06 sec) O2_opt_lribas.inp 0.0001055025 OK ( 3.60 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 3.44 sec) O2_debug_ints.inp - OK ( 3.56 sec) H2O_lri_stress.inp -17.14960221353950 OK ( 2.48 sec) H2O_lri_inv_autoselect.inp -17.14529622380415 OK ( 1.31 sec) H2O_lri_shg.inp -10.25090613732854 OK ( 1.53 sec) H2O_lri_molopt.inp -17.16069000810250 OK ( 11.47 sec) H2O_lri_ppl.inp 0.00096169 OK ( 10.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-lrigpw (121 of 224) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-cdft-4-2 (148 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679E+00 OK ( 12.72 sec) ch3.inp 2.83902802E+01 OK ( 5.46 sec) ch4-admm.inp -7.10694629E+00 OK ( 10.94 sec) h2o.inp 1.26297506E+01 OK ( 4.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-hfx-stress (131 of 224) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/DFTB/regtest-nonscc (149 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-gapw-3 CO.inp -113.27555193628926 OK ( 2.96 sec) CO_xastpxhh.inp -103.60211898341201 OK ( 8.22 sec) CO_xastpval.inp -113.27555193676164 OK ( 0.69 sec) CO_xastpxhh_loclist.inp -89.94440214383900 OK ( 1.36 sec) CO_xes_core1homo0.inp -112.77416154443812 OK ( 4.15 sec) CO_xes_core0.5.inp -103.51266887220336 OK ( 7.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-gapw-3 (135 of 224) done in 27.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246289271 OK ( 6.65 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246289271 OK ( 6.63 sec) CH3-BP-NONE.inp -7.36784986949225 OK ( 6.34 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794174099 OK ( 7.33 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 6.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-admm-1 (132 of 224) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/SE/regtest-4 (151 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-2 (150 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/LIBTEST test_01.inp - OK ( 6.32 sec) test_02.inp - OK ( 1.55 sec) test_pw.inp - OK ( 0.17 sec) test_pw_02.inp - OK ( 0.01 sec) test_pw_03.inp - OK ( 0.01 sec) test_pw_04.inp - OK ( 12.04 sec) test_pw_05.inp - OK ( 0.02 sec) test_cp_fm_gemm_01.inp - OK ( 0.11 sec) test_cp_fm_gemm_02.inp - OK ( 0.17 sec) eig.inp - OK ( 0.01 sec) dbcsr_mm_blas.inp - OK ( 0.09 sec) dbcsr_multistack.inp - OK ( 0.25 sec) dbcsr_types.inp - OK ( 0.25 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.42 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.36 sec) dbcsr_blocks_03.inp 21561533688.640675 OK ( 0.31 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.35 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.30 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.18 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.20 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.20 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.25 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.26 sec) dbcsr_io_1.inp - OK ( 0.09 sec) dbcsr_order_N.inp 1910924.8949438259 OK ( 4.08 sec) test_eri_mme_accuracy.inp - OK ( 1.12 sec) test_eri_mme_performance.inp - OK ( 4.42 sec) test_minimax.inp - OK ( 0.80 sec) test_shg_integrals_01.inp - OK ( 1.92 sec) test_shg_integrals_02.inp - OK ( 0.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/LIBTEST (129 of 224) done in 44.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2148544482 OK ( 4.09 sec) si8_lsd_broy_wc_list.inp 992.1692767007 OK ( 4.05 sec) si8_lsd_broy_wc_list_rst.inp 991.9475503483 OK ( 4.00 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 3.90 sec) c8_kerker.inp -44.11857062837849 OK ( 0.96 sec) c8_pmix.inp -43.56688833744322 OK ( 0.86 sec) c8_pmix_gapw.inp -41.11266625407767 OK ( 1.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-gpw-6-3 (144 of 224) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QMMM/QS/regtest-shell-pol (153 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-nmr-5 (152 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615058 OK ( 1.69 sec) HeH-cdft-newton-fd1.inp -2.432124885885169 OK ( 5.94 sec) HeH-cdft-md-newton-1-1.inp -2.438122049344630 OK ( 3.33 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661476593 OK ( 4.37 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661476799 OK ( 4.32 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966301749 OK ( 4.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-cdft-4-3 (139 of 224) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-stress (154 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 0.94 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 1.51 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 1.20 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 0.92 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 1.02 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 1.17 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 0.58 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 1.02 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 0.42 sec) H2-rtp-efield.inp -0.82968796540245 OK ( 1.39 sec) H2-emd-efield.inp -0.894866854822E+00 OK ( 1.95 sec) H2-emd-efield-ramp.inp -0.886674608725E+00 OK ( 2.15 sec) H2-emd-efield-custom.inp -0.902238072010E+00 OK ( 1.84 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349549 OK ( 0.87 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701468292 OK ( 3.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-rtp-2 (143 of 224) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-hirshfeld (155 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 1.02 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 1.07 sec) water_3_dist.inp -0.146090953012E-03 OK ( 1.17 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.26 sec) water_hbonds_dist.inp 0.757996144598E-04 OK ( 1.03 sec) ethene.inp 0.300193181240E-02 OK ( 0.28 sec) butane.inp 0.465913117368E-01 OK ( 0.69 sec) deca_ala.inp -0.103615090453E+01 OK ( 1.96 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.26 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.41 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.27 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.24 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.28 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.31 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.26 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.12 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.29 sec) h2po4.inp -0.793833783008E+01 OK ( 0.58 sec) multi_psf.inp -0.379512460146E+01 OK ( 1.73 sec) multi_frag.inp -0.417322869047E+01 OK ( 3.80 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 3.15 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.08 sec) water_intern.inp 0.326709021725E-02 OK ( 0.05 sec) argon_msst.inp 0.400621469679E+03 OK ( 0.11 sec) argon_msst_damped.inp 0.393987889378E+03 OK ( 0.09 sec) h2.inp 0.0031286159 OK ( 0.01 sec) h2_parse.inp 0.0031286159 OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-1-2 (140 of 224) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QMMM/QS/regtest-image (156 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38600303169699 OK ( 10.67 sec) 2H2O_dpa_2.inp -34.38595422741760 OK ( 10.38 sec) 2H2O_dpa_3.inp -34.38555794714240 OK ( 11.02 sec) 2H2O_dpa_4.inp -34.32111669549155 OK ( 8.74 sec) 2H2O_dpa_5.inp -34.38555802432710 OK ( 15.74 sec) 2H2O_dpa_6.inp -34.32111675254261 OK ( 13.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-lrigpw-2 (122 of 224) done in 72.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.16 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.20 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.18 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.22 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.23 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.23 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.23 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.20 sec) fixed_points.inp 17.200199874623511 OK ( 0.02 sec) mtd_test0.inp -0.752844452877E-02 OK ( 3.65 sec) mtd_test0_hill.inp -0.827793953456E-02 OK ( 3.69 sec) mtd_test0_cuthill.inp -0.876148634874E-02 OK ( 3.26 sec) mtd_test0_hillslow.inp -0.975271933341E-02 OK ( 3.56 sec) mtd_test0_cuthillslow.inp -0.980794744891E-02 OK ( 3.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-15 (145 of 224) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-meta (158 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/NEB/regtest-4 (157 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.006619055781805 OK ( 17.99 sec) RI_laplace_MP2_CH3.inp -7.261684323126699 OK ( 20.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-ri-laplace-mp2 (137 of 224) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-mp2-2 (159 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509169301586 OK ( 0.42 sec) ace_ala_nme_pm6_01.inp -67.527159993648411 OK ( 1.56 sec) ace_ala_nme_pm6_02.inp -67.527159993648411 OK ( 1.51 sec) ace_ala_nme_pm6_03.inp -67.527159993648411 OK ( 1.64 sec) ace_ala_nme_pm6_04.inp -67.527160019355051 OK ( 0.85 sec) ace_ala_nme_pm6_05.inp -67.527160019355279 OK ( 0.89 sec) ace_ala_nme_pm6_06.inp -67.527160019355051 OK ( 0.89 sec) ace_ala_nme_pm6_07.inp -67.527158440087078 OK ( 1.61 sec) ace_ala_nme_pm6_08.inp -67.527158312412894 OK ( 1.72 sec) ace_ala_nme_pm6_09.inp -67.527158792498994 OK ( 1.61 sec) ace_ala_nme_pm6_10.inp -67.527164560790197 OK ( 0.93 sec) ace_ala_nme_pm6_11.inp -67.527164722246198 OK ( 0.97 sec) ace_ala_nme_pm6_12.inp -67.527164074128450 OK ( 0.80 sec) H2O-32-dftb-trs4.inp -32.574186155822055 OK ( 0.30 sec) H2O-32-dftb-ls-5.inp -65.156508930405806 OK ( 0.61 sec) H2O-32-dftb-ls-6.inp -65.156509169301586 OK ( 0.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-dm-ls-scf-2 (147 of 224) done in 22.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.36 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.44 sec) H+.inp 0.016349647995117 OK ( 0.51 sec) ef.inp 0.000237442973528 OK ( 0.02 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.18 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.07 sec) multipole_charge.inp -15.287642442896619 OK ( 0.11 sec) multipole_charge_check.inp -15.287641646632462 OK ( 0.08 sec) multipole_charge2.inp 6.596674009793627 OK ( 0.01 sec) multipole_charge3.inp 2.733060249900690 OK ( 0.01 sec) multipole_charge_dipole.inp -0.075070707584016 OK ( 0.01 sec) multipole_charge_quadrupole.inp -0.075069611498002 OK ( 0.02 sec) multipole_dipole.inp -0.010818588952921 OK ( 0.01 sec) multipole_dipole_quadrupole.inp -0.002019442612467 OK ( 0.01 sec) multipole_quadrupole.inp -0.001005395772078 OK ( 0.02 sec) multipole_zero.inp 0.113890035603409 OK ( 0.02 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 2.19 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 1.70 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855536 OK ( 1.78 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717447 OK ( 2.98 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400946 OK ( 0.94 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 0.88 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783034 OK ( 4.60 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514105243 OK ( 3.60 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.21 sec) multipole_charge.dbg_f_real.inp -0.445548301020534 OK ( 1.52 sec) multipole_charge.dbg_f_rec.inp -0.448621623307338 OK ( 0.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-1-3 (141 of 224) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-gpw-2-1 (161 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615057 OK ( 1.68 sec) HeH-cdft-newton-fd1backward.inp -2.80099070000431 OK ( 1.52 sec) HeH-cdft-newton-fd2.inp -2.71319675545459 OK ( 1.93 sec) HeH-cdft-newton-fd1central.inp -2.76357414890334 OK ( 2.05 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852328662325 OK ( 5.16 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516494 OK ( 1.24 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211811929299 OK ( 6.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-cdft-4-2 (148 of 224) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-dft-vdw-corr-1 (162 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.08 sec) ch2o-2.inp -5.82159061359820 OK ( 0.10 sec) ch2o-3.inp -5.81373413468792 OK ( 0.23 sec) ch2o-r.inp -5.81373413468792 OK ( 0.14 sec) h2-1.inp -0.70875565358819 OK ( 0.02 sec) h2-2.inp -0.70875565358819 OK ( 0.03 sec) h2-3.inp -0.70875565358819 OK ( 0.03 sec) h2-4.inp -0.71042952969308 OK ( 0.07 sec) h2o-32_1.inp -131.08636939008764 OK ( 0.61 sec) h2o-32_2.inp -131.07999691054357 OK ( 0.68 sec) h2o-32_3.inp -131.07520911566397 OK ( 0.47 sec) h2o-32_4.inp -131.07520911521175 OK ( 2.50 sec) MoS.inp -2.99616182900092 OK ( 0.41 sec) n2.inp -4.86560729572791 OK ( 0.60 sec) s2.inp -4.83731808711857 OK ( 0.14 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.08 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.39 sec) h2o-32_atprop.inp -131.08636939008764 OK ( 0.72 sec) co2_1.inp -8.55586246566686 OK ( 0.06 sec) co2_2.inp -8.55586246566685 OK ( 0.05 sec) co2_3.inp -8.55586246566685 OK ( 0.04 sec) si_kp1.inp -10.06358203475393 OK ( 0.75 sec) si_kp2.inp - OK ( 8.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/DFTB/regtest-nonscc (149 of 224) done in 22.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581149 OK ( 2.90 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728380 OK ( 4.18 sec) CH3-hybrid-handh-lsd.inp -39.50416074421449 OK ( 3.52 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535644 OK ( 3.66 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303291 OK ( 3.83 sec) NE-hybrid-HSE03-lda.inp -128.91384797313992 OK ( 3.92 sec) NE-hybrid-HSE06-lda.inp -128.80112152310463 OK ( 3.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-hybrid-2 (146 of 224) done in 29.00 sec Missing file TEST_FILES_RESET in QMMM/xTB/regtest ? Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QMMM/xTB/regtest (164 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QMMM/DFTB/regtest (163 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-ot-refine-2 (160 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/SE/regtest-4 4ring1.inp -596.99320488270939 OK ( 1.70 sec) 4ring2.inp -596.99253735943103 OK ( 1.82 sec) 5ring1.inp -747.21035426294065 OK ( 1.88 sec) 5ring2.inp -747.21035426295282 OK ( 2.01 sec) 5ring3.inp -747.20965558440332 OK ( 1.74 sec) 6ring1.inp -896.90110401255015 OK ( 1.71 sec) 6ring2.inp -896.90118006227283 OK ( 1.83 sec) 6ring3.inp -896.90058084918030 OK ( 1.78 sec) 6ring4.inp -896.90057395794781 OK ( 2.31 sec) 6ring5.inp -896.90289350254909 OK ( 1.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/SE/regtest-4 (151 of 224) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-gpw-9 (165 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429202679 OK ( 8.74 sec) input_shell.inp -178.836492432723304 OK ( 8.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QMMM/QS/regtest-shell-pol (153 of 224) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QMMM/QS/regtest-gapw (166 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641576940 OK ( 0.35 sec) htest_2.inp -17.14603641576941 OK ( 0.35 sec) htest_3.inp -17.14603641576939 OK ( 0.55 sec) htest_4.inp -17.14603641576941 OK ( 0.50 sec) htest_5.inp -17.14603641576940 OK ( 0.46 sec) htest_6.inp -17.14603641576941 OK ( 0.59 sec) htest_7.inp -17.13771713040779 OK ( 0.58 sec) htest_8.inp -17.13771713040775 OK ( 0.42 sec) htest_9.inp -17.13771713040776 OK ( 0.79 sec) hlsd_1.inp -16.81101156919301 OK ( 0.93 sec) hlsd_2.inp -16.81101156919301 OK ( 1.21 sec) hlsd_3.inp -16.81101156919301 OK ( 0.73 sec) hlsd_4.inp -16.81101156919301 OK ( 0.83 sec) hlsd_5.inp -16.81101156919301 OK ( 1.13 sec) hlsd_6.inp -16.80070757657568 OK ( 1.04 sec) hlsd_7.inp -16.80070757657569 OK ( 0.87 sec) hlsd_8.inp -16.80070757657568 OK ( 1.24 sec) hlsd_9.inp -16.80070757657568 OK ( 1.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-hirshfeld (155 of 224) done in 21.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.432173E-02 OK ( 2.19 sec) LiH-stress-lda-uks.inp -5.413E-02 OK ( 3.87 sec) LiH-stress-pbe-rks.inp 3.105924E-01 OK ( 3.47 sec) LiH-stress-pbe-uks.inp 1.151E-01 OK ( 6.69 sec) SiC-stress-pbe-nlcc.inp -1.846324E+01 OK ( 2.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-stress (154 of 224) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-cdft-4-1 (167 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.25 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.52 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.31 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.09 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.10 sec) H2O-32_SPME_res_2.inp -0.589934803324E+00 OK ( 0.09 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.13 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.08 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.25 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.13 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.36 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.10 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.10 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.26 sec) water_IPBV.inp -0.774426618721E+01 OK ( 0.69 sec) water_IPBV_flex.inp -0.642809999464E+01 OK ( 0.63 sec) sod.inp 0.119421504330E+02 OK ( 0.17 sec) sod2.inp 0.119421504330E+02 OK ( 0.14 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 0.93 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 0.92 sec) nacl_wat.inp -0.911029622425E+01 OK ( 2.34 sec) H2O-ST_debug.inp 0.0000019833 OK ( 4.02 sec) H2O-32_SPME_fixed_clv.inp -0.802202744326E-04 OK ( 0.25 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.23 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 3.82 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 3.88 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-2 (150 of 224) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-1-1 (169 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.11 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.12 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.11 sec) wdimmc_nonscc.inp -4.10169797261567 OK ( 0.12 sec) epc_1.inp -4.07357205844602 OK ( 0.13 sec) epc_2.inp -4.07355023693330 OK ( 0.09 sec) epc_3.inp -4.10500910796087 OK ( 0.16 sec) epc_4.inp -4.07358020377115 OK ( 0.17 sec) fdeb_1.inp - OK ( 1.30 sec) fdeb_2.inp - OK ( 0.92 sec) fdeb_3.inp - OK ( 0.75 sec) fdeb_4.inp - OK ( 1.06 sec) fdeb_5.inp - OK ( 1.12 sec) fdeb_6.inp - OK ( 1.11 sec) fdeb_7.inp - OK ( 1.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QMMM/DFTB/regtest (163 of 224) done in 14.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 2.36 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 2.31 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 1.63 sec) o2-gapw-uks-1.inp 0.754508E+03 OK ( 6.04 sec) o2-gapw-uks-3.inp 0.106838E+04 OK ( 6.27 sec) o2-gapw-uks-4.inp 0.766170E+03 OK ( 3.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-nmr-5 (152 of 224) done in 26.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.524137 OK ( 5.09 sec) H2-vib_tc.inp -5.75148845 OK ( 5.56 sec) H2O-2.inp -17.14619644954590 OK ( 0.85 sec) H2O-3.inp -17.14553123459408 OK ( 1.23 sec) H2O-4.inp -17.14677584574921 OK ( 0.99 sec) ZrO.inp -62.20520122489679 OK ( 0.45 sec) Ar-12.inp -21.04251999575907 OK ( 0.83 sec) Ar-13.inp -21.12624107439710 OK ( 0.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-gpw-2-1 (161 of 224) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-14 (171 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237045415 OK ( 0.26 sec) wdim_nonscc.inp -5.77017237045415 OK ( 0.24 sec) wdimmc_scc.inp -5.76659939304633 OK ( 0.24 sec) wdimmc_nonscc.inp -5.76659939304633 OK ( 0.20 sec) epc_1.inp -5.77019903371505 OK ( 0.23 sec) epc_2.inp -5.77017237045415 OK ( 0.18 sec) epc_3.inp -5.77019903371505 OK ( 0.25 sec) epc_4.inp -5.77021119364703 OK ( 0.37 sec) fdeb_1.inp - OK ( 1.10 sec) fdeb_2.inp - OK ( 1.25 sec) fdeb_3.inp - OK ( 1.05 sec) fdeb_4.inp - OK ( 1.18 sec) fdeb_5.inp - OK ( 0.77 sec) fdeb_6.inp - OK ( 1.31 sec) fdeb_7.inp - OK ( 1.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QMMM/xTB/regtest (164 of 224) done in 16.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390000E+02 OK ( 19.46 sec) acid_water_meta.inp -79.84585655592805 OK ( 3.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-meta (158 of 224) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-10 (172 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-cdft-1 (174 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-chi-1 (170 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QMMM/QS/regtest-4 (168 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-ot-refine (173 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117666935 OK ( 0.47 sec) h2o_ot_chol_diis_1.inp -17.13847256793131 OK ( 0.44 sec) h2o_ot_lwdn_1.inp -17.09607220195588 OK ( 0.38 sec) h2o_ot_lwdn_diis_1.inp -17.13832134599279 OK ( 0.28 sec) o2_ot_chol_1.inp -31.70785812512161 OK ( 0.62 sec) o2_ot_chol_diis_1.inp -31.82229826057909 OK ( 0.53 sec) o2_ot_lwdn_1.inp -31.70373819277020 OK ( 0.59 sec) o2_ot_lwdn_diis_1.inp -31.81621403028392 OK ( 0.60 sec) h2o_ot_precond_2.inp -15.99989407894976 OK ( 0.20 sec) h2o_ot_precond_3.inp -15.99989407894976 OK ( 0.15 sec) h2o_ot_precond_5.inp -15.99918948158304 OK ( 0.18 sec) h2o_ot_precond_6.inp -15.99918948158303 OK ( 0.15 sec) h2o_ot_precond_7.inp -15.97103079410610 OK ( 0.14 sec) h2o_ot_precond_8.inp -15.97103079410611 OK ( 0.16 sec) h2o_ot_precond_10.inp -16.03148125381919 OK ( 0.14 sec) h2o_ot_precond_11.inp -16.03148125381919 OK ( 0.14 sec) no_ot_precond_2.inp -24.42342773825242 OK ( 0.18 sec) no_ot_precond_3.inp -24.42342773825242 OK ( 0.21 sec) no_ot_precond_5.inp -24.52785846603323 OK ( 0.20 sec) no_ot_precond_6.inp -24.52785846603323 OK ( 0.20 sec) no_ot_precond_7.inp -24.50843741738434 OK ( 0.22 sec) no_ot_precond_8.inp -24.50843741738434 OK ( 0.22 sec) no_ot_precond_10.inp -24.51330398784121 OK ( 0.21 sec) no_ot_precond_11.inp -24.51330398784121 OK ( 0.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-ot-refine-2 (160 of 224) done in 16.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976102 OK ( 4.67 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976103 OK ( 5.19 sec) Cu-H2-qmmm-image-2.inp -1.15440438006408 OK ( 5.31 sec) Cu-H2-qmmm-image-3.inp -1.11673069976121 OK ( 8.05 sec) Cu-H2-qmmm-image-4.inp -1.11520145054303 OK ( 1.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QMMM/QS/regtest-image (156 of 224) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-mp2-1 (176 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612482432 OK ( 13.16 sec) H2O-02.inp -17.157097357547691 OK ( 11.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-mp2-2 (159 of 224) done in 26.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260900 OK ( 3.08 sec) 2gly_IT-NEB-CV.inp -1.78745287512081 OK ( 5.06 sec) 2gly_IT-NEB-CV-res.inp -1.79824935441834 OK ( 1.55 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379295167457 OK ( 8.92 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84583123878559 OK ( 7.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/NEB/regtest-4 (157 of 224) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QMMM/SE/regtest_2 (175 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-gapw-2 (177 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QMMM/QS/regtest-2-erf (178 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10962552566521 OK ( 19.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-gpw-9 (165 of 224) done in 22.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.20 sec) pot_input.inp 0.427871243040E-01 OK ( 0.07 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.06 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.05 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.05 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.06 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.06 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.05 sec) gmax.inp -0.108299222629E+01 OK ( 0.10 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.07 sec) argon_muc.inp -0.417066334171E+00 OK ( 0.80 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 0.58 sec) argon.inp -0.211229963864E+00 OK ( 0.53 sec) argon_npt.inp -0.205974024480E+00 OK ( 0.58 sec) water_1.inp 0.374760458659E-02 OK ( 0.77 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.10 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.10 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.09 sec) water_2.inp 0.268336530288E-02 OK ( 0.73 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 0.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-1-1 (169 of 224) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-md-lgvregion (179 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052094062 OK ( 3.12 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.28 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.06 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.08 sec) dftd2_t4.inp -0.02785607360072 OK ( 2.04 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.49 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.16 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.44 sec) dftd3src1.inp -0.02610167828267 OK ( 5.63 sec) dftd3src2.inp -0.01190472609911 OK ( 10.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-dft-vdw-corr-1 (162 of 224) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-8 (181 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QMMM/QS/regtest-2-swave (180 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 0.59 sec) argon-nose.inp -0.169562375558E+00 OK ( 0.77 sec) argon-csvr.inp -0.170032262039E+00 OK ( 0.70 sec) argon-gle.inp -0.178882251343E+00 OK ( 0.80 sec) argon-gle_r.inp -0.170320310331E+00 OK ( 0.70 sec) water_mm3.inp 0.003534941656640 OK ( 0.01 sec) lamol.inp 0.734695738723E+00 OK ( 1.88 sec) imp_test_11.inp 0.804574647188983 OK ( 0.03 sec) imp_test_12.inp 0.804574647188983 OK ( 0.04 sec) imp_test_21.inp 0.804574647188983 OK ( 0.02 sec) imp_test_22.inp 0.804574647188983 OK ( 0.01 sec) opbend_test.inp 3.691532536434223 OK ( 0.03 sec) 11_exvdw_12_exei.inp 1.750198649929874 OK ( 0.14 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.02 sec) 12_exvdw_12_exei.inp 1.313453412771052 OK ( 0.03 sec) 12_exvdw_12_exei_list_1.inp -3.667038449883563 OK ( 0.03 sec) 12_exvdw_12_exei_list_1_check.inp -3.667038449883563 OK ( 0.03 sec) 12_exvdw_12_exei_list_2.inp 1.750198649929874 OK ( 0.04 sec) 12_exvdw_12_exei_list_2_c.inp 1.750198649929874 OK ( 0.03 sec) 12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.03 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.01 sec) ignore.inp -0.911636536623E-06 OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-14 (171 of 224) done in 13.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046728138 OK ( 2.85 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973525 OK ( 2.47 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475009 OK ( 6.57 sec) H2O-qmmm-hfx.inp -0.176043379384E+02 OK ( 5.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QMMM/QS/regtest-gapw (166 of 224) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-cdft-2 (182 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-almo-eda (183 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615058 OK ( 1.74 sec) HeH-cdft-secant.inp -2.43380161366947 OK ( 2.44 sec) HeH-cdft-broyden-bt1.inp -2.43247404298137 OK ( 3.96 sec) HeH-cdft-broyden-bt2.inp -2.43226496743073 OK ( 3.81 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270787469502 OK ( 2.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-cdft-4-1 (167 of 224) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-gauss (184 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.09 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.10 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.07 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.20 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.14 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.09 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 0.52 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 0.53 sec) nh3-meta-2.inp 0.646119453294E-02 OK ( 0.45 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 0.50 sec) nh3-meta-4.inp 0.152944525814E-01 OK ( 1.07 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 0.98 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 0.95 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.22 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 0.61 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 0.64 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 0.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-10 (172 of 224) done in 14.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668711 OK ( 1.88 sec) water-cdft-1.inp 7.980507208154 OK ( 0.44 sec) water-cdft-2.inp 7.980507208154 OK ( 0.41 sec) water-cdft-3.inp 7.980507208154 OK ( 0.47 sec) water-cdft-4.inp 7.980507208154 OK ( 0.39 sec) water-cdft-5.inp 7.980507208154 OK ( 0.38 sec) water-cdft-6.inp 7.980507208154 OK ( 0.38 sec) water-cdft-9.inp 9.993315307080 OK ( 5.27 sec) water-cdft-7.inp 7.895327942825 OK ( 0.35 sec) water-cdft-8.inp 7.980463707323 OK ( 0.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-cdft-1 (174 of 224) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/SE/regtest-3-3 (185 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-epr-2 (186 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830622524 OK ( 0.80 sec) h2o_ot_refine_2.inp -17.09533893326593 OK ( 0.91 sec) h2o_ot_refine_diis_1.inp -17.16034285285233 OK ( 1.00 sec) h2o_ot_refine_diis_2.inp -17.13286784413786 OK ( 0.94 sec) o2_ot_refine_1.inp -31.50322326962443 OK ( 1.86 sec) o2_ot_refine_2.inp -31.29867256671147 OK ( 1.70 sec) o2_ot_refine_diis_1.inp -31.68975974949592 OK ( 1.58 sec) o2_ot_refine_diis_2.inp -31.26277230138734 OK ( 1.66 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 1.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-ot-refine (173 of 224) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-ot-1-vib (187 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440731388 OK ( 2.23 sec) crys_per_qmmm_anal.inp -0.03306937241370 OK ( 2.11 sec) crys_per_qmmm_spln.inp -0.03306936676703 OK ( 2.35 sec) crys_per_qmmm_none.inp -0.08375440731412 OK ( 1.39 sec) acn-qmmm-re.inp -14.78512402428050 OK ( 0.66 sec) acn-conn-1.inp -291.98859624034958 OK ( 2.51 sec) wat_nacl.inp -16.691503876219251 OK ( 2.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QMMM/QS/regtest-4 (168 of 224) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-all-electron (188 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 0.60 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 0.59 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 0.84 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 0.62 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.48 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 0.63 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 0.61 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 0.65 sec) Si_tersoff_qmmm.inp -3418.06809308970514 OK ( 4.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QMMM/SE/regtest_2 (175 of 224) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-hybrid-1 (189 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 2.52 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 2.51 sec) O2-uks-chi-gpw-1.inp 0.102379E+03 OK ( 5.19 sec) O2-uks-chi-gpw-2.inp 0.102373E+03 OK ( 5.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-chi-1 (170 of 224) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/FARMING/regtest-1 (190 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796691 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061196071 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560862245 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633921 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602230404 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653664 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584683 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178599 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069126080 OK ( 0.41 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474165067 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340555359 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093563 OK ( 0.35 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456139046 OK ( 0.43 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773840 OK ( 0.39 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146545 OK ( 0.36 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718382165 OK ( 0.35 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753631509 OK ( 0.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QMMM/QS/regtest-2-erf (178 of 224) done in 12.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994162 OK ( 1.52 sec) NO2-ROKS.inp -203.77833570926896 OK ( 2.92 sec) C-levelshift.inp -37.44694658478232 OK ( 1.40 sec) H2-pbe-restart-run.inp -0.60698327541571 OK ( 4.35 sec) H2-pbe-restart-rerun.inp -0.60698327541577 OK ( 1.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-gapw-2 (177 of 224) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/FE/regtest-1 (191 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235012396 OK ( 6.85 sec) Li.inp -7.442887463667661 OK ( 8.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-mp2-1 (176 of 224) done in 17.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-gauss gsscs-gsscs.inp -0.157193249321371 OK ( 0.01 sec) gss-gsscs.inp -0.178953914220066 OK ( 0.01 sec) gss-gss.inp -0.141427140569007 OK ( 0.01 sec) gss-pntcs.inp -0.166636417376163 OK ( 0.01 sec) pntcs-gsscs.inp -0.206348926910702 OK ( 0.01 sec) pntcs-pntcs.inp -0.202570939121215 OK ( 0.01 sec) pnt-gsscs.inp -0.213789292944910 OK ( 0.01 sec) pnt-gss.inp -0.191065289715061 OK ( 0.01 sec) pnt-pntcs.inp -0.206857725628395 OK ( 0.01 sec) pnt-pnt.inp -0.205901899421172 OK ( 0.03 sec) gcd.gcd.inp -0.237489897094127 OK ( 0.01 sec) gcd.pcd.inp -0.210803365501400 OK ( 0.01 sec) gc_.gcd.inp -0.195304427242750 OK ( 0.01 sec) gc_.gq_.inp -0.240496263356152 OK ( 0.01 sec) gc_.pcd.inp -0.186788602367862 OK ( 0.01 sec) g_d.g_d.inp 0.002890736790409 OK ( 0.01 sec) g_d.p_d.inp 0.001676117356686 OK ( 0.01 sec) pcd.gcd.inp -0.210803365501400 OK ( 0.01 sec) pcd.pcd.inp -0.247802765044786 OK ( 0.01 sec) pc_.gcd.inp -0.186788602367862 OK ( 0.02 sec) pc_.gq_.inp -0.212546527552354 OK ( 0.01 sec) pc_.pcd.inp -0.190337985083343 OK ( 0.01 sec) pc_.pq_.inp -0.251871329336476 OK ( 0.01 sec) p_d.g_d.inp 0.001676117356686 OK ( 0.01 sec) p_d.p_d.inp 0.003912081049702 OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-gauss (184 of 224) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-9 (192 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130708 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329911 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208430418 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743677 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733718 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918724425 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301940 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786991166 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974589 OK ( 0.36 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888606 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760649 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635717047 OK ( 0.35 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153532482 OK ( 0.38 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491835 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954617378 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259602524 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799581 OK ( 0.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QMMM/QS/regtest-2-swave (180 of 224) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-ot-refine-3 (193 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-as (195 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350376127469 OK ( 1.37 sec) langevin_regions-2.inp -34.29677997265436 OK ( 1.42 sec) langevin_regions-3.inp -34.28350376127467 OK ( 1.34 sec) langevin_regions-4.inp -34.28727275621164 OK ( 1.48 sec) langevin_regions-5.inp -34.36743837328400 OK ( 1.97 sec) langevin_regions-6.inp -34.36335765695711 OK ( 2.02 sec) langevin_regions-7.inp -34.37404052082776 OK ( 1.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-md-lgvregion (179 of 224) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-rtp-1 (196 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-11 (194 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/FARMING/regtest-1 farming-1.inp - OK ( 0.59 sec) farming-2.inp - OK ( 0.54 sec) farming-3.inp - OK ( 0.50 sec) farming-4.inp - OK ( 0.57 sec) farming-5.inp - OK ( 0.63 sec) farming-6.inp - OK ( 0.48 sec) farming-7.inp - OK ( 0.59 sec) farming-8.inp - OK ( 0.57 sec) farming-9.inp - OK ( 0.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/FARMING/regtest-1 (190 of 224) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073641197 OK ( 11.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-almo-eda (183 of 224) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-13 (197 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 2.59 sec) G87_2.inp -0.145433971013E+01 OK ( 2.63 sec) G96.inp -0.136974966200E+01 OK ( 2.48 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 2.58 sec) water.inp -0.217671791223E-04 OK ( 0.72 sec) water_vel.inp 0.326955141887E-03 OK ( 0.79 sec) water_2.inp 0.210987116850E-02 OK ( 0.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-8 (181 of 224) done in 15.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615057 OK ( 1.67 sec) He+-noconstraint.inp -2.05007934458371 OK ( 0.64 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.52 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.42 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.48 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.32 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.47 sec) HeH-cdft-9.inp -0.000000000000 OK ( 0.55 sec) HeH-cdft-5.inp 0.1451730892963 OK ( 0.86 sec) HeH-cdft-6.inp 0.1451730892961 OK ( 0.89 sec) HeH-cdft-7.inp 0.1451730892964 OK ( 0.97 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.44 sec) HeH-cdft-10.inp 0.000000000000 OK ( 0.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-cdft-2 (182 of 224) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-cdft-3-1 (200 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-nmr-3 (198 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/NEB/regtest-2 (199 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377880781 OK ( 1.62 sec) wfn_ex2.inp -636.12635360968045 OK ( 1.65 sec) wfn_ex3.inp -636.12635356503438 OK ( 1.94 sec) wfn_ex4.inp -636.12635359100955 OK ( 2.16 sec) H2O-4.inp -636.04298707741805 OK ( 3.30 sec) LiH.inp 1.045281E+01 OK ( 1.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/SE/regtest-3-3 (185 of 224) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-mom-1 (201 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 5.36 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 2.18 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 3.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-epr-2 (186 of 224) done in 12.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.53 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.27 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.26 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.45 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.45 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.30 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.44 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.27 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.22 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.31 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.30 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.32 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-9 (192 of 224) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-kind (203 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715681653 OK ( 0.40 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715681653 OK ( 0.43 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200231912 OK ( 0.77 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200231913 OK ( 0.73 sec) h2o_ot_refine_3.inp -17.08884672062653 OK ( 0.27 sec) h2o_ot_refine_4.inp -17.11857283462035 OK ( 0.24 sec) o2_ot_refine_3.inp -31.60858514412411 OK ( 0.46 sec) o2_ot_refine_4.inp -31.58768162894825 OK ( 0.46 sec) h2o_ot_precond_1.inp -16.05766867320427 OK ( 0.15 sec) h2o_ot_precond_2.inp -16.06790080245653 OK ( 0.15 sec) h2o_ot_precond_3.inp -16.02559849773785 OK ( 0.16 sec) h2o_ot_precond_4.inp -15.85782186381703 OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-ot-refine-3 (193 of 224) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/NEB/regtest-1 (202 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-pao-3 (204 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.24 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.27 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.23 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.23 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.25 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.21 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.23 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.25 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.33 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.26 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.26 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.24 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-11 (194 of 224) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/optimize_input/regtest-1 (205 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 1.74 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 2.58 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 7.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-all-electron (188 of 224) done in 13.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088572 OK ( 2.85 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104153 OK ( 2.83 sec) H2O-hybrid-pbe0.inp -76.31995335312669 OK ( 3.02 sec) H2O-hybrid-b3lyp.inp -76.37338940401851 OK ( 2.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-hybrid-1 (189 of 224) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-properties/resp (207 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-spin-spin-1 (206 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564989 OK ( 1.80 sec) H2plus-rtp-1.inp -0.52809706564989 OK ( 0.85 sec) H2-rtp.inp -0.90223968349591 OK ( 0.99 sec) H2-emd.inp -0.902240019418E+00 OK ( 1.16 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 0.98 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 1.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-rtp-1 (196 of 224) done in 10.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.09 sec) driver.inp 0.1072347063760515E+03 OK ( 0.32 sec) driver-restart.inp 0.1076965059321605E+03 OK ( 0.49 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/optimize_input/regtest-1 (205 of 224) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/SE/regtest-3-1 (209 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-nmr-2 (208 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153457 OK ( 0.88 sec) He_pao_initguess_exp.inp -2.888972913350901 OK ( 0.49 sec) He_pao_initguess_fock.inp -2.888972913350901 OK ( 0.57 sec) He_pao_initguess_rotinv.inp -2.888972913350901 OK ( 0.51 sec) He_pao_initguess_gth.inp -2.888972913350901 OK ( 0.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-pao-3 (204 of 224) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-field (210 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615057 OK ( 1.61 sec) HeH-cdft-state-1.inp 0.048406444567 OK ( 2.20 sec) HeH-cdft-state-2-reversed.inp -1.819391902440 OK ( 2.35 sec) HeH-mixed-cdft-reversed-1.inp 616.641603575247 OK ( 0.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-cdft-3-1 (200 of 224) done in 9.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-as h2o.inp -17.12434837099557 OK ( 2.12 sec) be.inp -14.49107600944466 OK ( 9.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-as (195 of 224) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-optbas (212 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/FE/regtest-3 (211 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775379 OK ( 1.12 sec) 2gly_CI-NEB.inp -0.18925537289845 OK ( 1.07 sec) 2gly_EB-NEB.inp 49.32408422891560 OK ( 1.13 sec) 2gly_IT-NEB.inp 0.38518828458658 OK ( 0.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/NEB/regtest-1 (202 of 224) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555833 OK ( 0.38 sec) H-0.inp -0.319258384771667 OK ( 0.05 sec) H2-0.inp -0.993280881213762 OK ( 0.12 sec) H2.inp -0.037305167769230 OK ( 0.11 sec) H2O-MNDO.inp -12.913048351744976 OK ( 0.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/SE/regtest-3-1 (209 of 224) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/SWARM/regtest-glbopt-1 (214 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-linearscaling (213 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-13 pc-222.inp -0.105177118522E+02 OK ( 6.70 sec) check_ex_14.inp 0.005020140884419 OK ( 0.06 sec) test_ex_14.inp 0.005020140884419 OK ( 0.08 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.06 sec) H2O2_auto_excl.inp 1.344430914415782 OK ( 0.01 sec) H2O2_topo_excl.inp 1.351188670996930 OK ( 0.01 sec) SF6_auto_excl.inp 0.036554090374405 OK ( 0.01 sec) SF6_topo_excl.inp 0.050504879801888 OK ( 0.01 sec) Pt_1H2O_eam_tersoff.inp -0.323317211983553 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-13 (197 of 224) done in 10.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-field efield.inp - OK ( 0.13 sec) dfield.inp - OK ( 0.09 sec) efield_md.inp 0.374760458659E-02 OK ( 0.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/Fist/regtest-field (210 of 224) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604438 OK ( 1.25 sec) 2gly_DIIS-NEB.inp -2.62726002522031 OK ( 1.15 sec) 2gly_DIIS-SD-NEB.inp -0.92697352460278 OK ( 0.79 sec) 2gly_DIIS-SD-2.inp -1.06490775790868 OK ( 1.13 sec) 2gly_DIIS-DNEB.inp -1.91989337360325 OK ( 0.93 sec) 2gly_DIIS-SM.inp 1.75820641299428 OK ( 1.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/NEB/regtest-2 (199 of 224) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/TAMC/regtest (215 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS (216 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524416964 OK ( 0.76 sec) h2o_pbe_mom_s1.inp -16.95846444424901 OK ( 0.93 sec) h2o_pbe_mom_s2.inp -16.85959056542187 OK ( 0.79 sec) h2o_pbe_mom_s3.inp -16.81975343064439 OK ( 0.79 sec) h2o_pbe_t1.inp -16.96729857609426 OK ( 0.85 sec) h2o_pbe_mom_t2.inp -16.87080862223540 OK ( 0.72 sec) h2o_pbe_mom_t3.inp -16.82720533369756 OK ( 0.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-mom-1 (201 of 224) done in 8.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 5.06 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 4.86 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 4.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/FE/regtest-1 (191 of 224) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-polar (218 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/NEB/regtest-3 (217 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 4.83 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 2.55 sec) no-gapw-nics.inp 0.165144E+05 OK ( 1.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-nmr-3 (198 of 224) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QMMM/QS/regtest-lrigpw (220 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.62 sec) CH3OH_periodic.inp 2.456029 OK ( 0.43 sec) graphite.inp -1.073313 OK ( 1.40 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.41 sec) graphite_REPEAT.inp 0.006058 OK ( 1.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-properties/resp (207 of 224) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-kind ch2o_1.inp -22.56644338703046 OK ( 0.69 sec) ch2o_2.inp -22.56644338703046 OK ( 0.76 sec) ch2o_3.inp -59.93603129436683 OK ( 0.62 sec) ch2o_4.inp -59.93603129436733 OK ( 0.67 sec) ch2o_5.inp -22.56644338703046 OK ( 0.75 sec) ch2o_6.inp -59.93603129436756 OK ( 0.59 sec) ch2o_7.inp -22.56644338703046 OK ( 0.64 sec) ch2o_8.inp -22.56644338703046 OK ( 0.59 sec) ch2o_9.inp -22.56644338703046 OK ( 0.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-kind (203 of 224) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-lsroks (219 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 0.80 sec) ch4-gapw-issc-2.inp 0.1124123675275532E+01 OK ( 0.83 sec) no-gapw-issc-1.inp 0.2411285287408414E+03 OK ( 0.91 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 0.43 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 0.77 sec) he-polar-1.inp 0.136258E+02 OK ( 0.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-spin-spin-1 (206 of 224) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/FE/regtest-2 (221 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-fftw (222 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.009948 OK ( 1.42 sec) H2O-VIB-MS-INT-2.inp 0.009948 OK ( 1.21 sec) vib-mixed.inp 2160.694012 OK ( 2.75 sec) dip-mixed.inp -17.248506334900561 OK ( 0.95 sec) vib-int-mixed.inp 2284.491113 OK ( 11.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-ot-1-vib (187 of 224) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/ATOM/regtest-libxc (223 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.20 sec) LJ10_minhop_2.inp -0.28422124E-01 OK ( 0.22 sec) LJ10_mincrawl_1.inp -0.28421682E-01 OK ( 1.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/SWARM/regtest-glbopt-1 (214 of 224) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-sto (224 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 0.55 sec) w3-filter.inp -51.14051793380904 OK ( 0.87 sec) w3-filter-2.inp -78.30555080270767 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-linearscaling (213 of 224) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/ATOM/regtest-libxc C_tpss_libxc.inp -37.642908568791 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/ATOM/regtest-libxc (223 of 224) done in 1.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026096196 OK ( 1.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QMMM/QS/regtest-lrigpw (220 of 224) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 0.88 sec) 2gly_IT-NEB-res.inp 0.38518828458658 OK ( 0.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/NEB/regtest-3 (217 of 224) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-fftw H2-big-1.inp -28.149134409271142 OK ( 1.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-fftw (222 of 224) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845330 OK ( 1.02 sec) opt-1.inp -.46916008E+03 OK ( 2.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-optbas (212 of 224) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-lsroks O2.inp -31.43642997434279 OK ( 1.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-lsroks (219 of 224) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/TAMC/regtest dimer.inp -31.336010790263742 OK ( 3.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/TAMC/regtest (215 of 224) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 2.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/FE/regtest-2 (221 of 224) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 3.38 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 1.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/FE/regtest-3 (211 of 224) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-sto H2O_t1.inp -75.65968909944317 OK ( 2.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-sto (224 of 224) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 6.72 sec) he2_bug_disp.inp 0.144732E+03 OK ( 0.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-nmr-2 (208 of 224) done in 8.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS C.inp -5.33863059845551 OK ( 5.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS (216 of 224) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846815 OK ( 2.16 sec) He2-cdft-diag-1.inp -4.526329437291808 OK ( 2.42 sec) He2-cdft-diag-2.inp -4.526329530761162 OK ( 2.47 sec) He2-mixed-cdft-diag-1.inp 444.493157682007 OK ( 1.76 sec) He2-mixed-cdft-diag-2.inp 0.120864933677 OK ( 1.57 sec) He2-mixed-cdft-diag-3.inp 444.493471275986 OK ( 1.64 sec) He2-mixed-cdft-diag-5.inp 444.493471275985 OK ( 1.68 sec) He2-mixed-cdft-diag-6.inp 34.273313989932 OK ( 1.62 sec) He2-mixed-cdft-diag-7.inp 535.869873289152 OK ( 1.60 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112932891 OK ( 2.26 sec) He2-cdft-alphabeta-diag-2.inp -3.044689418082841 OK ( 2.37 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790051163 OK ( 1.93 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520308 OK ( 14.38 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492478 OK ( 11.99 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075423943 OK ( 16.11 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550176528 OK ( 14.36 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401485 OK ( 6.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-cdft-diag (142 of 224) done in 91.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-polar h2o_LRraman.inp 0.00613 OK ( 0.47 sec) h2o_LRraman_noort.inp 0.02330 OK ( 3.00 sec) H2O_md_polar.inp 0.63549 OK ( 14.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/tests/QS/regtest-polar (218 of 224) done in 19.00 sec -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-12-18 regtesting location last dir: /workspace/cp2k/regtesting/local/ssmp/LAST-local-ssmp --------------------------------- Timings -------------------------------- Plot: name="timings", title="Timing Distribution", ylabel="time [s]" PlotPoint: name="100th_percentile", plot="timings", label="100th %ile", y=89.07, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=31.188, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=24.0888, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=15.1795, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=8.953, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=4.12, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3108 Number of NEW tests 0 Total number of tests 3108 GREPME 0 0 3108 0 3108 X Summary: correct: 3108 / 3108; 12min Status: OK -------------------------------------------------------------------------- Regtest took 743.00 seconds. -------------------------------------------------------------------------- Sat Apr 20 11:24:40 UTC 2019 *************************** testing ended ******************************** EndDate: 2019-04-20 11:24:41+00:00