StartDate: 2019-04-20 11:24:43+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-gcc8... success :-) #################### Running Image cp2k-gcc8 #################### ========== 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 11:25:20 UTC 2019 configuration: local-ssmp regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20 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 8.2.0-1ubuntu2~18.04) 8.2.0 Copyright (C) 2018 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== CC (ssmp) =========== gcc --version gcc (Ubuntu 8.2.0-1ubuntu2~18.04) 8.2.0 Copyright (C) 2018 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== AR (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_11-25-20/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 (0x00007fff043a3000) libjsonfortran.so.7.0 => /opt/cp2k-toolchain/install/json_fortran-7.0.0/lib/libjsonfortran.so.7.0 (0x00007f9654fd6000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.12.2/lib/libsymspg.so.1 (0x00007f9654d8a000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007f9654b86000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007f9654967000) libfftw3.so.3 => /usr/lib/x86_64-linux-gnu/libfftw3.so.3 (0x00007f9654565000) libfftw3_omp.so.3 => /usr/lib/x86_64-linux-gnu/libfftw3_omp.so.3 (0x00007f965435e000) libopenblas.so.0 => /usr/lib/x86_64-linux-gnu/libopenblas.so.0 (0x00007f96520b8000) libgfortran.so.5 => /usr/lib/x86_64-linux-gnu/libgfortran.so.5 (0x00007f9651c3e000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007f96518a0000) libgomp.so.1 => /usr/lib/x86_64-linux-gnu/libgomp.so.1 (0x00007f9651671000) libgcc_s.so.1 => /lib/x86_64-linux-gnu/libgcc_s.so.1 (0x00007f9651459000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007f9651068000) /lib64/ld-linux-x86-64.so.2 (0x00007f9658891000) libgfortran.so.4 => /usr/lib/x86_64-linux-gnu/libgfortran.so.4 (0x00007f9650c89000) libquadmath.so.0 => /usr/lib/x86_64-linux-gnu/libquadmath.so.0 (0x00007f9650a49000) -------------------------------------------------------------------------- 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_11-25-20/test/UNIT/libcp2k_unittest (1 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-cdft-hirshfeld (2 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/xTB/regtest-1 (3 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/UNIT/libcp2k_unittest (1 of 224) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/xTB/regtest-3 (5 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/xTB/regtest-2 (4 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/xTB/regtest-4 (6 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-almo-strong (7 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-cdft-5 (8 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-mp2-grad (11 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Pimd/regtest-1 (9 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-kp-2 (12 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Pimd/regtest-2 (10 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-pao-2 (13 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-tddfpt-2 (14 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-mp2-stress (16 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-p-efield (15 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-ri-rpa (17 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615057 OK ( 1.39 sec) He+-noconstraint.inp -2.05007934458371 OK ( 0.51 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.58 sec) HeH-cdft-1.inp 1.135281644087 OK ( 0.49 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.74 sec) HeH-cdft-3.inp 1.197176186064 OK ( 0.81 sec) HeH-cdft-4.inp 1.567706385954 OK ( 0.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/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_11-25-20/tests/QS/regtest-kg (18 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216350390685 OK ( 0.81 sec) H2O-32-xtb-ls-2.inp -46.150675511195793 OK ( 0.30 sec) H2O-32-xtb-ls-3.inp -92.315985257822774 OK ( 0.54 sec) H2O-32-xtb-ls-4.inp -92.315984068217929 OK ( 0.63 sec) H2O-32-xtb-ls-5.inp -92.315984914010542 OK ( 0.99 sec) H2O-32-xtb-ls-6.inp -92.315984068217887 OK ( 1.29 sec) H2O-32-xtb-ls-7.inp -92.315984893449766 OK ( 0.91 sec) H2O-32-xtb-ls-8.inp -92.315984916734848 OK ( 0.90 sec) H2O-xtb-tc2-1.inp -92.315984190682030 OK ( 0.79 sec) H2O-xtb-tc2-2.inp -92.315984190681831 OK ( 0.68 sec) H2O-32-xtb-trs4.inp -46.150675543227536 OK ( 0.63 sec) H2O-32-xtb-trs4-dyn.inp -46.150675543227507 OK ( 0.43 sec) h2o_vib.inp 1467.812892 OK ( 1.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/xTB/regtest-4 (6 of 224) done in 17.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102482 OK ( 0.75 sec) He2H-cdft-state-1a.inp 1.594524947128 OK ( 2.06 sec) He2H-cdft-state-1b.inp 0.515235783270 OK ( 4.21 sec) He2H-cdft-state-2a.inp 1.994632273707 OK ( 4.40 sec) He2H-cdft-state-2b.inp 1.852668458834 OK ( 2.31 sec) He2H-mixed-cdft-1.inp -6.84813719601096 OK ( 1.40 sec) He2H-mixed-cdft-2.inp -7.90368524182281 OK ( 1.93 sec) He2H-mixed-cdft-3.inp -5.78009324694039 OK ( 1.34 sec) He2H-mixed-cdft-4.inp -6.73674733984225 OK ( 8.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-cdft-5 (8 of 224) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-gpw-8 (20 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-almo-strong atomic-water.inp -33.939454719891792 OK ( 9.63 sec) bn.inp -50.599959228858125 OK ( 10.62 sec) BNH2-sheet.inp -13.641848381243719 OK ( 11.73 sec) FH-chain.strong.inp -98.638850796080746 OK ( 3.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/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_11-25-20/tests/QS/regtest-gpw-2-3 (21 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-gpw-4 (19 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/xTB/regtest-3 NdF3.inp -16.30904020314353 OK ( 0.16 sec) h2o_rtp.inp -5.76549197065038 OK ( 2.86 sec) h2o_emd.inp -5.76506907932761 OK ( 9.59 sec) si8_wan.inp -14.36403405602323 OK ( 2.69 sec) si_kp.inp -14.75266668089111 OK ( 3.84 sec) tmol.inp -41.90853885813244 OK ( 1.11 sec) ch2o.inp -7.84456570305607 OK ( 0.22 sec) ch2o_print.inp -7.84456570305607 OK ( 0.60 sec) ch2o_cube.inp -7.21158537124033 OK ( 1.56 sec) ch2o_loc.inp -13.55045387785768 OK ( 1.43 sec) ch2o_mos.inp -7.21158537124033 OK ( 1.29 sec) si_print.inp -14.75266668089317 OK ( 4.13 sec) si_band.inp -14.75266668089317 OK ( 3.30 sec) H2O-geo-pdos.inp -5.76984102059288 OK ( 0.30 sec) graphite-stm.inp -7.91368202892352 OK ( 11.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/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_11-25-20/tests/QS/regtest-sccs-3 (22 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665379895255 OK ( 12.54 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667238890011 OK ( 16.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-sccs-3 (22 of 224) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-gpw-5 (23 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010512329 OK ( 0.61 sec) H2O-field-gopt-lsd.inp -5.76962022533471 OK ( 2.85 sec) H2O-field.inp - OK ( 64.39 sec) H2O-field-lsd.inp -5.76948986139975 OK ( 1.17 sec) HF-field.inp -5.62817044142931 OK ( 1.38 sec) HF-field-gopt.inp -5.66007154656902 OK ( 0.80 sec) HF-field-debug.inp - OK ( 10.09 sec) HF-dfilter-debug.inp - OK ( 5.28 sec) HF-dfield-gopt.inp -5.66113975858277 OK ( 2.45 sec) HF-dfield.inp -5.66099020967573 OK ( 0.93 sec) HF-dfield-debug.inp - OK ( 6.21 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.17 sec) HF-loc-field-gopt.inp -5.66976248351310 OK ( 1.08 sec) HF-loc-field-debug.inp - OK ( 1.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/xTB/regtest-2 (4 of 224) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-hfx (24 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 0.72 sec) ch2o_geo.inp -7.84652942485170 OK ( 0.22 sec) ch2o_lsd.inp -7.19650182424154 OK ( 1.58 sec) ch2o_smear.inp -7.19650182424155 OK ( 1.45 sec) tmol.inp -41.90853885813244 OK ( 1.21 sec) h2.inp -1.03458111733093 OK ( 0.39 sec) h2o-md.inp -185.15737385826534 OK ( 16.19 sec) h2o_str.inp -5.76530923252809 OK ( 3.98 sec) h2o-atprop.inp -185.17650219890041 OK ( 19.52 sec) h2o-atprop0.inp -187.45499307089048 OK ( 2.04 sec) si_geo.inp -14.55678348854956 OK ( 2.98 sec) si_kp.inp -14.75431646498735 OK ( 41.23 sec) h2o_dimer.inp -11.54506384130837 OK ( 1.24 sec) AdeThyvdW.inp -58.89501875211178 OK ( 31.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/xTB/regtest-1 (3 of 224) done in 130.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-hfx-2 (25 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420861132 OK ( 2.06 sec) H2O-field-gopt-lsd.inp -16.84348812830069 OK ( 4.76 sec) H2O-field.inp -15.90320150373294 OK ( 0.92 sec) H2O-field-lsd.inp -15.92914916395196 OK ( 2.11 sec) HF-field.inp -24.70767796237118 OK ( 5.16 sec) HF-field-gopt.inp -24.70292863028885 OK ( 13.39 sec) HF-field-debug.inp - OK ( 23.05 sec) HF-dfilter-debug.inp - OK ( 15.54 sec) HF-dfield-gopt.inp -24.70417205608724 OK ( 9.54 sec) HF-dfield.inp -24.70404339826403 OK ( 5.04 sec) HF-dfield-debug.inp - OK ( 23.78 sec) HF-loc-field.inp -24.70412191165736 OK ( 5.73 sec) HF-loc-field-gopt.inp -24.72100063320908 OK ( 13.37 sec) HF-loc-field-debug.inp - OK ( 10.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-p-efield (15 of 224) done in 140.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Fist/regtest-7-1 (26 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759380188 OK ( 1.59 sec) H2O-sl.inp -16.68704759380182 OK ( 1.91 sec) H2O-lsd-c.inp -16.68704759380189 OK ( 1.38 sec) H2O-lsd-sl.inp -16.68704759380181 OK ( 2.18 sec) H2O-lsd-c_ic.inp -16.68704759380189 OK ( 1.60 sec) H2O-lsd-sl_ic.inp -16.68704759380181 OK ( 2.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-hfx-2 (25 of 224) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-mom-2 (27 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28412117 OK ( 0.62 sec) si8_broy_stm.inp -30.92831595105486 OK ( 3.40 sec) si8_broy_wc.inp 1902.3461605823 OK ( 2.36 sec) si8_broy_wc_crazy.inp 149.4749285604 OK ( 3.97 sec) si8_broy_wc_crazy_ene.inp 154.1072048902 OK ( 3.18 sec) si8_broy_dav_t300.inp -30.97124289405929 OK ( 3.35 sec) si8_broy_dav_t300_r.inp -31.06536104799946 OK ( 4.68 sec) si8_broy_dav_t5000_r.inp -31.15851463815768 OK ( 3.63 sec) si8_broy_dav_t300_lsd.inp -30.97300207092899 OK ( 6.00 sec) si8_broy_std_md.inp -31.06548770704129 OK ( 8.60 sec) si8_broy_dav_md.inp -31.07283550679340 OK ( 8.34 sec) si8_broy_davsparse_md.inp -31.06607603272741 OK ( 7.59 sec) si8_broy_ch.inp -30.95911274380952 OK ( 5.58 sec) mao_1.inp -34.30168601782054 OK ( 12.59 sec) mao_2.inp -34.30168601782054 OK ( 11.47 sec) mao_3.inp -34.30168601782080 OK ( 11.14 sec) mao_4.inp -16.76483187199743 OK ( 12.87 sec) mao_5.inp -17.15424637319667 OK ( 3.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-gpw-8 (20 of 224) done in 120.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-gw (28 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812326313 OK ( 0.99 sec) H2O_pao_exp.inp -17.202700832965455 OK ( 7.95 sec) H2O_pao_fock.inp -17.202700809205776 OK ( 18.41 sec) H2O_pao_rotinv.inp -17.202692126973954 OK ( 29.87 sec) H2O_pao_eq_prim.inp -17.202700829851945 OK ( 0.95 sec) H2O_pao_gth.inp -17.202684748184826 OK ( 17.49 sec) H2O_pao_exp_cluster.inp -17.202700830164325 OK ( 1.15 sec) H2O_pao_exp_cluster_sp.inp -17.202699245906260 OK ( 0.75 sec) H2O_pao_exp_sp.inp -17.202700349495501 OK ( 0.75 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 15.96 sec) H2O_pao_exp_hybrid.inp -17.202700830084261 OK ( 3.58 sec) H2O_pao_fock_hybrid.inp -17.202700806798774 OK ( 4.76 sec) H2O_pao_rotinv_hybrid.inp -17.202694081248623 OK ( 14.21 sec) H2O_pao_gth_hybrid.inp -17.202681595944739 OK ( 2.07 sec) H2O_ref2.inp -17.202822380853696 OK ( 1.53 sec) H2O_pao_rotinv_restart.inp -17.202811347268607 OK ( 1.96 sec) H2O_pao_check_grad.inp - OK ( 9.07 sec) H2O_pao_mixing.inp -17.204697953022411 OK ( 11.80 sec) H2O_pao_minimal.inp -17.140031230468164 OK ( 1.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/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_11-25-20/tests/QS/regtest-rel (29 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764182 OK ( 4.23 sec) hcn_ts_r.inp 0.0841824087 OK ( 4.36 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 4.01 sec) hcn_ts_fix_e.inp -0.0641025080 OK ( 8.50 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 8.72 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 8.14 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 7.77 sec) hcn_md.inp -16.50121471893108 OK ( 5.48 sec) hcn_meta_coord.inp -16.65113632018288 OK ( 5.77 sec) hcn_meta_chaincoord.inp -16.64019903523832 OK ( 5.53 sec) hcn_meta_chaincoord_kind.inp -16.64019903523823 OK ( 5.36 sec) H2O_meta_pop.inp -17.15519744755127 OK ( 5.01 sec) H2O_meta_langevin.inp -17.16840571479999 OK ( 6.44 sec) Au13ico_mtd.inp -433.32355790138558 OK ( 10.33 sec) Au12_rmsd_AB_mtd.inp -397.79481882164293 OK ( 7.43 sec) Au12_rmsd_A_mtd.inp -397.77606915975997 OK ( 7.18 sec) H2O-tpss_lsd.inp -34.34058398102034 OK ( 5.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-gpw-2-3 (21 of 224) done in 116.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-admm-qps (30 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-mp2-stress H2O_stress_an.inp -8.33764715E-01 OK ( 29.16 sec) H2O_stress_numdiag_mme.inp -3.41719615E+00 OK ( 33.29 sec) H2_stress_num.inp -5.60041146E-01 OK ( 32.08 sec) H2_stress_num_mme.inp -5.49506490E-01 OK ( 33.13 sec) CH3_stress_an.inp 4.93407971E-01 OK ( 27.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-mp2-stress (16 of 224) done in 158.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-sccs-1 (31 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535885578 OK ( 1.27 sec) H2O-6.inp -17.14603641576939 OK ( 0.57 sec) H2-geo-1.inp -0.58531808517945 OK ( 0.75 sec) H2-geo-2.inp -1.12365243716354 OK ( 2.04 sec) H2-geo-3.inp -1.12364549811055 OK ( 1.97 sec) H2-geo-4.inp -1.09108573590439 OK ( 5.64 sec) H2-geo-5.inp -1.15154865141618 OK ( 15.44 sec) Cu.inp -64.51883502592329 OK ( 1.13 sec) H2O-debug-1.inp -8.12084591824419 OK ( 2.10 sec) H2O-debug-2.inp -16.00183627256370 OK ( 0.88 sec) H2O-debug-3.inp -15.74262975087414 OK ( 0.63 sec) H2O-debug-4.inp -15.74262975087414 OK ( 0.80 sec) C2H4-meta.inp -14.34735860769278 OK ( 1.32 sec) test-pdb.inp -115.77996962493077 OK ( 3.09 sec) H2O+SC.inp - OK ( 1.90 sec) spin_restraint.inp -4.63868802467521 OK ( 2.43 sec) H2O-meta_g.inp -17.16168353864566 OK ( 3.81 sec) H2O-meta_hydro.inp -77.65379785725426 OK ( 4.82 sec) H2O-7.inp -17.14737299477587 OK ( 1.98 sec) H2O_wavelet_free.inp -16.59417144697735 OK ( 1.37 sec) H2O_wavelet_free2.inp -16.58217277102578 OK ( 1.40 sec) H2O_wavelet_XZ.inp -16.58705134777258 OK ( 1.35 sec) NO2-EFG-1.inp 0.2895206349787180E+00 OK ( 1.21 sec) H2O-8.inp -16.99998002341024 OK ( 1.20 sec) H2O-9.inp -17.16151288983610 OK ( 5.65 sec) H.inp -0.40345508311902 OK ( 0.97 sec) basis_none_1.inp -17.10569678703717 OK ( 12.11 sec) basis_none_2.inp -17.11076726662851 OK ( 8.07 sec) cell-1.inp -21.0495583581 OK ( 0.88 sec) cell-2.inp -21.0496558677 OK ( 1.15 sec) He3_multi_ddapc.inp -7.33496693782405 OK ( 1.64 sec) N.inp -9.66927782045851 OK ( 0.72 sec) N_notfixedMM.inp -9.66080047890003 OK ( 0.54 sec) h2o-otdiag.inp -17.09951347001315 OK ( 1.99 sec) h2o-diag.inp -16.10105776220370 OK ( 0.48 sec) h2o-diag-sub.inp -17.10796281400149 OK ( 1.20 sec) h2o-otdiag-lsd.inp -12.43939517292096 OK ( 2.21 sec) H2O-extpot.inp -17.140002715561554 OK ( 4.83 sec) H-extpot.inp 0.367583149161544 OK ( 2.15 sec) H2O-analytic_vee.inp -17.165089831978861 OK ( 7.17 sec) H2O-read_cube.inp -17.165069594465511 OK ( 2.75 sec) 2H2O_meta_welltemp.inp -34.16302155141464 OK ( 2.77 sec) ND3_meta_welltemp.inp -11.80921591725915 OK ( 1.41 sec) H2O-gapw.inp -17.13880431623736 OK ( 1.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-gpw-4 (19 of 224) done in 135.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-kp-1 (32 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300646945 OK ( 3.26 sec) si8_kerker.inp -31.15224294850921 OK ( 3.14 sec) si8_pulay.inp -31.16058546016107 OK ( 2.86 sec) si8_broy.inp -31.14863007616837 OK ( 3.22 sec) si8_pulay_md.inp -31.16148751725103 OK ( 11.86 sec) si8_pulay_skip.inp -31.16145405088854 OK ( 5.39 sec) si8_pulay_reduce.inp -31.16058546016038 OK ( 2.99 sec) si8_pulay_restore.inp -31.16058546016080 OK ( 2.92 sec) si8_pulay_inverse.inp -31.16058546015991 OK ( 3.13 sec) si8_pulay_inv_dbcsr.inp -31.16058546015988 OK ( 3.01 sec) si8_pulay_off.inp -33.01431207829040 OK ( 3.06 sec) si8_pmix_nosmear_mocubes.inp -31.18760296982244 OK ( 3.08 sec) si8_pulay_mocubes.inp -31.16058546016108 OK ( 3.15 sec) si7c_kerker_test4.inp -32.89092890918082 OK ( 3.66 sec) si7c_kerker_test4_nopmix.inp -32.96309487108204 OK ( 3.45 sec) si7c_pulay_gapw.inp -32.83710556023743 OK ( 4.61 sec) si7c_broy_gapw.inp -32.76991775855269 OK ( 5.29 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474205775 OK ( 6.81 sec) si7c_broy_gapw_a04_restart.inp -32.70494373736450 OK ( 1.39 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168871439 OK ( 6.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/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_11-25-20/tests/QS/regtest-kp-3 (33 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-kg H2_MD.inp -3.154884544637679 OK ( 15.42 sec) H2_MD-2.inp -3.154887397107694 OK ( 10.90 sec) H2_MD-3.inp -2.128219655065200 OK ( 7.40 sec) H2-libxc.inp -3.045352311648390 OK ( 1.19 sec) H2-libxc-ot.inp -3.045352311439548 OK ( 2.42 sec) H2-libxc-diag.inp -3.045352311652290 OK ( 1.58 sec) geo-phase-1.inp -2.229628863936842 OK ( 20.37 sec) geo-phase-2.inp - OK ( 0.20 sec) H2_KG-1.inp -3.085715086489011 OK ( 1.06 sec) H2_KG-2.inp -3.226997967049335 OK ( 4.09 sec) H2_H2O-xcLC.inp -18.143825547885857 OK ( 1.08 sec) H2_H2O-xcLLP.inp -18.143534964747055 OK ( 1.10 sec) H2_H2O-xcPW86.inp -18.143043340247043 OK ( 0.96 sec) H2_H2O-xcPW91.inp -18.142668216945413 OK ( 1.37 sec) H2_H2O-xcT92.inp -18.143724634599991 OK ( 1.10 sec) H2_H2O-xcLLP_ec.inp -18.1323810074 OK ( 1.05 sec) H2_H2O_ks.inp -18.130229622911155 OK ( 1.97 sec) H2_H2O_lsks.inp -18.130225854904950 OK ( 1.48 sec) H2_H2O_ec.inp -18.4641086282 OK ( 3.32 sec) H2_H2O_ecprim.inp -18.4071025433 OK ( 2.87 sec) 2H2O_ecmao.inp -34.0838901711 OK ( 12.10 sec) 2H2O_ecmao2.inp -34.5024586833 OK ( 57.37 sec) H2-none.inp -3.359679858635109 OK ( 2.06 sec) H2_H2O-vdW.inp -18.149003390914363 OK ( 1.12 sec) H2_H2O-lri.inp 0.00011458 OK ( 5.50 sec) H2_H2O-kglri.inp -18.315743014188737 OK ( 5.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-kg (18 of 224) done in 175.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-slab (34 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -17.082601806535518 OK ( 19.48 sec) H2O_grad_gpw.inp -17.082584774499722 OK ( 27.41 sec) H2_H2_no_freeHFX.inp -2.307711033963853 OK ( 9.51 sec) O2_dyn.inp -31.653804574525584 OK ( 28.28 sec) O2_dyn_mme.inp 0.62545275 OK ( 20.05 sec) CH3_dyn_screen.inp -7.038290770215115 OK ( 31.63 sec) MOM_MP2_geoopt.inp -16.803428376643485 OK ( 31.27 sec) H2O_MD_mme.inp -17.056807611536858 OK ( 15.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-mp2-grad (11 of 224) done in 188.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/ATOM/regtest-pseudo (35 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913258754 OK ( 12.73 sec) H2O_sccs_td_cd5_fg.inp -17.23638536454363 OK ( 15.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-sccs-1 (31 of 224) done in 29.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.85331 OK ( 28.73 sec) ch2o_pbe_rks_t_tddfpt.inp 3.17512 OK ( 30.13 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.90427 OK ( 35.17 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.15874 OK ( 27.63 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87158 OK ( 26.99 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.87076 OK ( 21.22 sec) no_pbe_uks_d_tddfpt.inp 0.12287 OK ( 15.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-tddfpt-2 (14 of 224) done in 189.00 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_11-25-20/tests/DFTB/regtest-scc-2 (37 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/DFTB/regtest-scc (36 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-kp-3 cc1.inp -45.38964266770496 OK ( 28.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/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_11-25-20/tests/QS/regtest-gpw-3 (38 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.160124539933605 OK ( 23.27 sec) RI_RPA_H2O_overlap_metric.inp -17.159915456243208 OK ( 18.86 sec) RI_RPA_CH3.inp -7.416548172701908 OK ( 28.93 sec) RI_RPA_H2O_SYRK.inp -17.160124539933793 OK ( 21.69 sec) RI_RPA_minimax_H_atom.inp -0.510122901484683 OK ( 3.82 sec) RI_RPA_H2O_minimax.inp -17.160123825539188 OK ( 22.85 sec) RI_RPA_H2O_im_time_minimax.inp -17.160043265155398 OK ( 4.56 sec) RI_RPA_H2O_PBE0.inp -17.137291323357399 OK ( 21.42 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.139647828523220 OK ( 24.85 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463745213 OK ( 4.14 sec) RPA_kpoints_H2O.inp -17.384611910789026 OK ( 15.16 sec) RPA_kpoints_H2O_non_zero_group_sizes.inp -17.384611923796417 OK ( 19.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-ri-rpa (17 of 224) done in 214.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 41.00 sec) Ar_2.inp -1055.79170847236105 OK ( 4.04 sec) Ar_3.inp -1055.30526447111060 OK ( 3.58 sec) Al_1_4.inp -8.27931596226328 OK ( 24.25 sec) H_sym.inp - OK ( 0.95 sec) cc1.inp -45.64761389790398 OK ( 27.14 sec) cc2.inp -46.03625569798456 OK ( 28.29 sec) C_bs.inp -11.26359819449280 OK ( 1.97 sec) C_band1.inp -45.08915810859661 OK ( 9.68 sec) C_band2.inp -45.08915810859661 OK ( 9.13 sec) C_band3.inp -45.08903830930036 OK ( 10.92 sec) ccn1.inp 12.8455 OK ( 8.07 sec) ccn2.inp 12.8456 OK ( 12.52 sec) ccn3.inp 3.7586 OK ( 3.84 sec) ccn4.inp 3.7586 OK ( 6.38 sec) cc2_lri.inp -55.63725190466971 OK ( 18.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/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_11-25-20/tests/QS/regtest-gpw-1 (40 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-ot (39 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190631E-003 OK ( 41.87 sec) water-micro-helium-therminit.inp 1.0713749938279322E-003 OK ( 43.84 sec) w512_pint_nose.inp 9.5780711530209093 OK ( 2.76 sec) w512_pint_gle.inp -3.5646497002020454 OK ( 3.72 sec) w512_pint_pile.inp 0.86626194213331553 OK ( 5.01 sec) w512_pint_piglet.inp 74.121568533148377 OK ( 33.95 sec) w512_pint_qtb_fp0.inp 0.74500234403998489 OK ( 6.02 sec) w512_pint_qtb_fp1.inp 0.69230596409923528 OK ( 6.07 sec) w512_pint_qtb_fp1-1.restart 1.2482810107207030 OK ( 6.57 sec) centroid_velocity_init.inp 0.32999751991202314 OK ( 0.44 sec) he32_density.inp -6.8432379611996024E-005 OK ( 9.63 sec) he32_only_worm.inp -7.4218580526706106E-005 OK ( 26.61 sec) he32_only_worm_restart.inp -7.4132839644739615E-005 OK ( 10.05 sec) water-in-helium-worm.inp -4.2331644539129559E-004 OK ( 26.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Pimd/regtest-2 (10 of 224) done in 241.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-ps-implicit-2-1 (41 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954554 OK ( 0.68 sec) base2.inp -4.08611630192434 OK ( 3.09 sec) base3.inp -4.08519715577319 OK ( 6.75 sec) str1.inp -32.71070364300914 OK ( 3.87 sec) str2.inp -32.71070076838451 OK ( 21.38 sec) str3.inp -4.08511848831294 OK ( 17.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/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_11-25-20/tests/QS/regtest-rtp-3 (42 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089173 OK ( 2.18 sec) H2O-hfx-2.inp -75.88215405089173 OK ( 2.58 sec) H2O-hfx-3.inp -75.90339016479419 OK ( 2.41 sec) CH-hfx-md.inp -0.382647034596E+02 OK ( 6.64 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 6.18 sec) H2O_pw.inp -3.7204188635 OK ( 4.14 sec) 4H2O-disk.inp -301.75610704462110 OK ( 6.33 sec) 4H2O-mix-disk-ram.inp -301.75610704461423 OK ( 6.33 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704461366 OK ( 15.24 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 15.21 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 9.80 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 10.44 sec) H2O-hfx-atprop.inp -16.95511512921175 OK ( 2.27 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 10.13 sec) H2O-hfx-ls-rtp.inp -16.83980778496522 OK ( 5.06 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496522 OK ( 4.97 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 9.59 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 12.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/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_11-25-20/tests/QS/regtest-dft-vdw-corr-3 (43 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-rel h2o-1.inp -75.93975427734692 OK ( 5.37 sec) h2o-2.inp -75.93978939363973 OK ( 5.44 sec) h2o-3.inp -75.94409355365050 OK ( 17.50 sec) h2o-4.inp -75.95928404026246 OK ( 18.12 sec) h2o-5.inp -75.51398967232083 OK ( 18.02 sec) Hg_rel.inp -19596.66535602514705 OK ( 38.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-rel (29 of 224) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Fist/regtest-opt (44 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24953726498480 OK ( 18.35 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94460291504248 OK ( 19.46 sec) h2o_pbe0_admm-none_mom_s2.inp -16.85700206144972 OK ( 22.80 sec) h2o_pbe0_admm-none_t1.inp -16.95601021348503 OK ( 30.61 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87732775152199 OK ( 27.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-mom-2 (27 of 224) done in 121.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-hfx-block (45 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.137164502739221 OK ( 22.04 sec) G0W0_H2O_PBE_ev_sc.inp -17.102011700621940 OK ( 20.40 sec) G0W0_OH_PBE_ev_sc.inp -16.449688522989042 OK ( 21.60 sec) G0W0_H2O_PBE_ev_sc_RI_HFX.inp -13.159626708376434 OK ( 20.80 sec) G0W0_H2O_PBE_periodic.inp -17.143194694013580 OK ( 10.70 sec) G0W0_H2O_PBE_pade.inp 16.38 OK ( 20.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-gw (28 of 224) done in 118.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-ls-rtp (46 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 2.21 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 2.23 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 2.21 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 3.05 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 2.88 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 2.23 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 2.26 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 2.34 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.12 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.32 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.31 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 0.99 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.12 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 0.93 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 0.99 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 1.12 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 2.29 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 2.08 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 2.41 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 2.35 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 2.35 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 2.50 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 3.40 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 2.06 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 2.00 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 1.99 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 2.17 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 2.25 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 2.29 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 2.42 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 2.36 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 2.38 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 2.18 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 2.38 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 2.56 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 5.22 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 4.56 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 5.38 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 5.46 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 3.77 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 9.82 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 4.07 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 3.90 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 1.18 sec) UO2-4x4x4-core-shell-debug.inp 0.0000139658 OK ( 2.36 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 1.17 sec) UO2-4x4x4-autofit.inp -948.240950200176940 OK ( 1.69 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.21 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.40 sec) UO2-2x2x2-coord-0.inp -77.461096471996413 OK ( 0.17 sec) UO2-2x2x2-coord-1.inp -77.461096471996413 OK ( 0.20 sec) UO2-2x2x2-coord-2.inp -77.461096471996456 OK ( 0.22 sec) UO2-2x2x2-coord-3.inp -77.461096471996413 OK ( 0.24 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482420345 OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Fist/regtest-7-1 (26 of 224) done in 135.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QMMM/SE/regtest-force-mixing (47 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-kp-1 c_1.inp -45.10384660417802 OK ( 8.31 sec) c_2.inp -45.68042106170798 OK ( 17.54 sec) c_3.inp -45.66762356228014 OK ( 10.74 sec) c_4.inp -45.66762356228014 OK ( 10.61 sec) c_5.inp -46.02680478900349 OK ( 6.33 sec) c_6.inp -45.65758013574593 OK ( 6.77 sec) c_gapw.inp -302.06260708401186 OK ( 14.46 sec) c_gapwxc.inp -45.66746891705026 OK ( 13.67 sec) cn_1.inp -49.27303752713721 OK ( 13.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-kp-1 (32 of 224) done in 106.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-xc (48 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083853860 OK ( 9.64 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083455997 OK ( 28.09 sec) H2O-ADMMP-OPTX.inp -16.85527517093383 OK ( 2.51 sec) H2O-ADMMS.inp -16.85334183947312 OK ( 4.60 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905327 OK ( 28.23 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257295 OK ( 37.18 sec) O2-triplett-ADMMS.inp -31.21968910647536 OK ( 8.32 sec) H2O-ADMMS-OPTX.inp -16.85655784132830 OK ( 3.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-admm-qps (30 of 224) done in 125.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-hfx-wfn-fitting (49 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74956799 OK ( 19.50 sec) hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 19.12 sec) hbn3_1h2o_dipcor_ff.inp 13.98723226 OK ( 19.10 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.32531993 OK ( 20.11 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 17.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/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_11-25-20/tests/QS/regtest-tddfpt (50 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-gpw-1 Ar.inp -21.04944232945006 OK ( 0.65 sec) NO2_lsd.inp -41.80953286582598 OK ( 1.91 sec) Ar-2.inp -21.04944232945006 OK ( 0.79 sec) Ar-3.inp -21.04610871679239 OK ( 0.47 sec) H2O_tddfpt.inp - OK ( 2.66 sec) H2O-tddfpt-saop.inp -17.25120086999037 OK ( 6.43 sec) Ar-4.inp -21.02354170107187 OK ( 1.43 sec) Ar-5.inp -20.99356122928000 OK ( 0.56 sec) pyridine.inp -57.88808977114640 OK ( 1.51 sec) Ar-12.inp -20.98454527375586 OK ( 0.14 sec) Ar-6.inp -63.10192148105190 OK ( 0.37 sec) Ar-7.inp -63.10192148105185 OK ( 0.38 sec) Ar-8.inp -63.10192148105188 OK ( 0.40 sec) Ar-9.inp -63.29915444324064 OK ( 0.67 sec) Ar-10.inp -63.29916456439324 OK ( 0.61 sec) Ar-11.inp -63.29916456439327 OK ( 0.58 sec) Ar-13.inp -21.19887771998747 OK ( 1.58 sec) K2.inp -0.37652979291129 OK ( 1.27 sec) H2.inp -1.06345574964568 OK ( 0.32 sec) H2O-geoopt.inp -17.15265558923487 OK ( 1.50 sec) H2O-fixed.inp -17.15247383311388 OK ( 1.50 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.60 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.69 sec) H2-inpp.inp - OK ( 0.34 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.42 sec) core_pp_1.inp -17.06757316657722 OK ( 0.28 sec) core_pp_2.inp -16.52445511125475 OK ( 0.44 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.08 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.52 sec) Ar-fine-1.inp -21.10344502369166 OK ( 0.30 sec) H2O-none.inp -17.64549062021286 OK ( 0.30 sec) H2O-noheader.inp -17.64549062021286 OK ( 0.32 sec) h4.t1.inp -2.09271001057167 OK ( 0.40 sec) h4.t2.inp -1.16908577342979 OK ( 0.43 sec) h4.t3.inp -2.02728809228231 OK ( 0.57 sec) h4.t4.inp 2.20545334176729 OK ( 0.43 sec) h4.t5.inp -2.09271001057167 OK ( 0.58 sec) h2.t1.inp -1.13667556231480 OK ( 4.20 sec) h2.t2.inp -1.13667556231480 OK ( 4.38 sec) Li2-0-SCF-PBE.inp -3.49794779473778 OK ( 17.95 sec) Li2-1-nSCF-EV.inp -3.56444711606908 OK ( 0.72 sec) Li2-2-nSCF-EV93.inp -3.88603502173859 OK ( 0.83 sec) Li2-3-nSCF-EV93.inp 0.054495957291 OK ( 0.72 sec) Li2-4-nSCF-EV93.inp -0.128988862489 OK ( 0.82 sec) Ne_debug.inp -34.33457110273913 OK ( 1.98 sec) ghost_md.inp 0.00000000000000 OK ( 2.34 sec) hf.inp -19.51410572418231 OK ( 0.28 sec) He_PBE.inp -1.14398524502663 OK ( 1.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-gpw-1 (40 of 224) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-libxc (51 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-ot C2H4-init.inp -12.67942274233262 OK ( 0.44 sec) C2H4.inp -13.40449179372098 OK ( 1.91 sec) He2_ddapc_constraint.inp -5.12409717641064 OK ( 2.19 sec) He2_ddapc_constraint-2.inp -45.93924440850996 OK ( 2.19 sec) He2_ddapc_constraint-3.inp -6.83736408106985 OK ( 2.83 sec) He2_none.inp -5.14307655580282 OK ( 1.30 sec) He2_none_full_all.inp -5.14633419449011 OK ( 2.78 sec) He2_none_full_single.inp -5.14635296460524 OK ( 2.11 sec) He2_none_full_inverse.inp -5.14635321444149 OK ( 2.19 sec) He2_lumos.inp - OK ( 6.18 sec) H2O-geo-ot-evals.inp -16.79779859561365 OK ( 1.05 sec) H2O-geo-ot-mols.inp -33.56384349081981 OK ( 2.05 sec) H2O-geo-ot-pdos.inp -17.11010057083332 OK ( 3.86 sec) H2O-geo-pdos.inp -17.11090886162136 OK ( 3.13 sec) H2O-geo-pdos_comp.inp -17.11090886166301 OK ( 4.77 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083327 OK ( 6.08 sec) H2O-geo-pdos_comp_list.inp -17.11090886166301 OK ( 5.15 sec) H2O-geo-ot-lumo-all.inp -17.08951226957504 OK ( 3.49 sec) sic_ddapc_rt.inp -13.49756230182437 OK ( 1.12 sec) He2_ddapc_constraint-4.inp -5.11306984458348 OK ( 2.19 sec) H2-BECKE-MD.inp -1.22343353229853 OK ( 9.10 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115980 OK ( 4.94 sec) sic_energy.inp -16.68885651350375 OK ( 0.58 sec) C2H4-elf.inp -13.40989428665442 OK ( 1.52 sec) He_a_xyz.inp -2.79892971636464 OK ( 0.23 sec) He_a_xz.inp -2.79892418663782 OK ( 0.26 sec) He_a_yz.inp -2.79892418663782 OK ( 0.33 sec) He_a_xy.inp -2.79892418663782 OK ( 0.39 sec) He_a_x.inp -2.79893091482718 OK ( 0.45 sec) He_a_y.inp -2.79893091482718 OK ( 0.23 sec) He_a_z.inp -2.79893091482718 OK ( 0.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-ot (39 of 224) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-ps-implicit-2-2 (52 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-gpw-3 H+.inp 0.01842623370778 OK ( 0.69 sec) H+.TI.inp 0.01842623370778 OK ( 0.80 sec) He2H-.inp -0.64219584509871 OK ( 0.52 sec) H+-bloechl.inp 0.01842328533394 OK ( 0.40 sec) He2H-bloechl-md.inp -0.53855807719789 OK ( 0.81 sec) He2H-bloechl.inp -0.33998448719887 OK ( 0.42 sec) H2O-bloechl.inp -17.15579833538241 OK ( 2.70 sec) H2O-bloechl-Spl.inp -17.15578542659977 OK ( 2.73 sec) H2O-bloechl-restraint.inp -17.14839328274531 OK ( 3.25 sec) CN.inp 0.751382 OK ( 0.48 sec) rsgrid-dist-1.inp -1.71460240870923 OK ( 2.24 sec) 2H2O_bsse.inp -0.000221 OK ( 1.69 sec) 2H2O_bsse_r.inp -0.000221 OK ( 1.28 sec) 3H2O_bsse.inp -1.271091 OK ( 2.89 sec) 3H2O_bsse_multi_LIST.inp -1.271091 OK ( 2.63 sec) OH-H2O-bsse.inp -0.112213 OK ( 5.79 sec) H2O-langevin-1.inp -17.14549194477159 OK ( 1.07 sec) H2O-langevin-2.inp -17.14566019283183 OK ( 0.79 sec) H2O-ref-1.inp -17.14023455321826 OK ( 0.97 sec) H2O-ref-2.inp -17.14023455852142 OK ( 0.76 sec) H2O-ata.inp -17.14619644954590 OK ( 1.04 sec) CN-lowdin.inp 1.000000 OK ( 0.64 sec) H-ROKS.inp -0.47437344090953 OK ( 0.84 sec) N-ROKS.inp -9.72861898224371 OK ( 0.94 sec) O2-ROKS.inp -31.86289250210089 OK ( 3.11 sec) H+solv1.inp -0.10460403923644 OK ( 2.25 sec) H2O-solv.inp -14.76967241572263 OK ( 2.31 sec) H2O-solv2.inp -14.76967241572263 OK ( 2.38 sec) H2O-xc_none.inp -13.34544335665427 OK ( 1.53 sec) dynamics.inp -15.53408184185097 OK ( 0.46 sec) CH3OH.inp - OK ( 0.85 sec) rsgrid-dist-2.inp -17.15330028497962 OK ( 1.97 sec) rsgrid-dist-3.inp -16.47649111001152 OK ( 1.83 sec) dynamics-2.inp -17.19699427513456 OK ( 2.07 sec) ghost_overlap.inp -17.10554013166124 OK ( 1.92 sec) ghost_overlap_vdw.inp -17.10561530236840 OK ( 1.66 sec) NO2-mulliken.inp 1.000000 OK ( 2.19 sec) NO2-lowdin.inp 1.000000 OK ( 2.54 sec) O2-UKS-GPW-relax_multip.inp -31.86509210046757 OK ( 0.93 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069235403 OK ( 6.41 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209571111 OK ( 13.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-gpw-3 (38 of 224) done in 96.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732555 OK ( 0.18 sec) ch2o-2.inp -5.75087368892706 OK ( 0.14 sec) ch2o-3.inp -5.75463060809440 OK ( 0.32 sec) H+.inp 0.23499952947293 OK ( 0.35 sec) ch2o-4.inp -5.75087369849491 OK ( 0.28 sec) ch2o-5.inp -5.75463063389096 OK ( 0.93 sec) ch2o.inp -5.75087391751536 OK ( 0.10 sec) ch2o-r.inp -5.75087391754637 OK ( 0.09 sec) ch2o-p.inp -5.75087391754637 OK ( 0.11 sec) co.inp -5.04980895105760 OK ( 0.06 sec) h2o-1.inp -130.55701160134765 OK ( 3.04 sec) h2o-2.inp -130.54671489579817 OK ( 2.43 sec) h2o-3.inp -130.53135445145830 OK ( 2.65 sec) h2o-4.inp -130.55701245809573 OK ( 2.89 sec) h2o.inp -130.41378131485678 OK ( 1.26 sec) h2o_hb_corr.inp -12.22019537999129 OK ( 1.68 sec) ch2o-ot1.inp -5.75817760657273 OK ( 0.16 sec) ch2o-ot2.inp -5.60300975790435 OK ( 0.14 sec) ch2o-ot3.inp -5.74238713882779 OK ( 0.17 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.17 sec) ch2o-ot6.inp -5.72519022607778 OK ( 0.12 sec) h2o-5.inp -130.55701160134765 OK ( 3.14 sec) test-lsd.inp -5.75878702495211 OK ( 0.69 sec) fa_atprop.inp -5.75463073188987 OK ( 0.22 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.09 sec) h2o_atprop.inp -130.55609411129308 OK ( 8.17 sec) h2o_md.inp -130.43511524968483 OK ( 5.16 sec) h2o_emd.inp -4.06522754234820 OK ( 2.00 sec) h2o_rtp.inp -4.06552855730936 OK ( 0.77 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 2.83 sec) h2o_hb_corr_1.inp -12.22019537999129 OK ( 1.46 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 1.45 sec) h2o_disp1.inp -130.41378131485678 OK ( 1.44 sec) h2o_disp2.inp -130.75835613183952 OK ( 1.75 sec) h2o_disp3.inp -130.76542984866674 OK ( 7.38 sec) h2o-6.inp -131.25337252595816 OK ( 7.68 sec) h2o-7.inp -131.26536755467671 OK ( 9.64 sec) h2o-atprop1.inp -130.77763634728399 OK ( 10.57 sec) h2o-atprop2.inp -131.68099550861820 OK ( 10.39 sec) h2o-atprop3.inp -131.33465894123006 OK ( 5.91 sec) c_kp1.inp -13.76936383448729 OK ( 9.30 sec) c_kp2.inp -13.76786043591555 OK ( 8.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/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_11-25-20/tests/QS/regtest-gpw-6-2 (54 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QMMM/QS/regtest-1 (53 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/ATOM/regtest-pseudo C-HF-q4.inp 0.0493498902 OK ( 16.14 sec) H-B3LYP-q1.inp 2.5421535009 OK ( 15.60 sec) O-B97-q6.inp 0.0006817003 OK ( 16.12 sec) O-PBE0-q6.inp 2055.4452257297 OK ( 27.07 sec) O_KG.inp 0.9385716530E-01 OK ( 0.06 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.08 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.39 sec) C_nlcc_3.inp 21.5235623463 OK ( 7.58 sec) C_nlcc_4.inp 1226.0147418667 OK ( 39.43 sec) upf1.inp -5.352864657647 OK ( 2.33 sec) upf2.inp -5.363886120382 OK ( 1.29 sec) ecp1.inp -5.362932801635 OK ( 0.11 sec) ecp2.inp -5.362932801635 OK ( 0.09 sec) ecp3.inp -14.882766372377 OK ( 0.09 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 ( 0.28 sec) C_grb.inp -5.360945665362 OK ( 0.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/ATOM/regtest-pseudo (35 of 224) done in 134.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718461 OK ( 3.94 sec) wfn_mix_1.inp -16.04727317021847 OK ( 1.91 sec) wfn_mix_2.inp -17.19408422718462 OK ( 7.78 sec) wfn_mix_loc-0.inp -17.18852591875699 OK ( 5.58 sec) wfn_mix_loc-1.inp -16.86459883779074 OK ( 3.41 sec) wfn_mix_loc_mark-0.inp -17.18852591875699 OK ( 5.29 sec) wfn_mix_loc_mark-1.inp -16.75084004876501 OK ( 2.14 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 4.82 sec) H2O-delta-01.inp -16.81088193410584 OK ( 9.80 sec) H2O-delta-02.inp -17.17819891050733 OK ( 4.59 sec) H2O-delta-03.inp -16.81088185881393 OK ( 10.48 sec) H2O-delta-04.inp -17.17819854564469 OK ( 5.06 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 6.00 sec) H2O_added_mos_emd.inp -17.16616425765394 OK ( 3.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-rtp-3 (42 of 224) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-lvlshift (56 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Fist/regtest-12 (55 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718077E-002 OK ( 0.16 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629529E-002 OK ( 0.17 sec) h2o_pint_qs_nve.inp -17.137404051108668 OK ( 11.85 sec) h2o_pint_qs_nose.inp -17.129537082523932 OK ( 10.75 sec) h2o_pint_qs_nose_restart.inp -17.129536882869253 OK ( 11.44 sec) h2o_pint_exact_harm.inp 2.8526159182178231E-003 OK ( 0.16 sec) h2o_pint_rpmd.inp 1.1503487725277858E-002 OK ( 0.17 sec) he32_only.inp -6.8432379611996024E-005 OK ( 55.88 sec) he32_only_restart.inp -6.9355037438371308E-005 OK ( 52.66 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 51.62 sec) water-in-helium-restart.inp 1.0716120146125447E-003 OK ( 49.21 sec) water-in-helium-lastforce.inp 1.0708166830830544E-003 OK ( 48.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Pimd/regtest-1 (9 of 224) done in 326.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105673132 OK ( 33.95 sec) H2plus2_implicit_md.inp -0.480570779543834 OK ( 22.21 sec) Hplus_dbl_cstr_md.inp -0.240556884150052 OK ( 12.65 sec) H2O_dbl_cstr_otcg.inp -17.21985837788913 OK ( 14.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-ps-implicit-2-1 (41 of 224) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-embed (58 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-plus_u (57 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.03330689863481 OK ( 6.06 sec) argon06.inp -85.19494678034606 OK ( 3.20 sec) argon07.inp -85.02985035983623 OK ( 6.83 sec) argon08.inp -85.02799062154807 OK ( 7.03 sec) argon09.inp -85.03363749232176 OK ( 3.46 sec) argon10.inp -85.03362446785526 OK ( 3.81 sec) argon11.inp -84.67837136853491 OK ( 7.15 sec) argon12.inp -84.67843111943685 OK ( 9.07 sec) argon13.inp -84.82011231169400 OK ( 5.65 sec) argon14.inp -84.69943317947254 OK ( 3.49 sec) argon-beef.inp -42.46387625350552 OK ( 11.90 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.37 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 1.98 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 6.46 sec) dftd3bj_t4.inp -84.2983390350 OK ( 4.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-dft-vdw-corr-3 (43 of 224) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-ps-implicit-1-3 (59 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543689 OK ( 0.60 sec) geo_opt_cg_2pnt.inp -35.282422123859703 OK ( 0.47 sec) geo_opt_cg_fit.inp -35.282422125840000 OK ( 0.91 sec) geo_opt_cg_gold.inp -35.282422125930886 OK ( 0.84 sec) geo_opt_lbfgs.inp -35.282422125160920 OK ( 0.28 sec) cell_opt_direct_bfgs.inp -35.644084205321533 OK ( 0.72 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340640 OK ( 0.90 sec) cell_opt_direct_cg_gold.inp -35.644084195146625 OK ( 2.24 sec) cell_opt_direct_lbfgs.inp -35.644084204262107 OK ( 0.45 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653770 OK ( 2.86 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084151094191 OK ( 1.39 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203939194 OK ( 3.84 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084204825326 OK ( 2.88 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084195310313 OK ( 1.10 sec) cs_geo_opt_bfgs.inp -34.165775691655021 OK ( 0.58 sec) cs_geo_opt_cg_2pnt.inp -34.165775860242100 OK ( 0.45 sec) cs_geo_opt_cg_fit.inp -34.165775838192317 OK ( 1.33 sec) cs_geo_opt_cg_gold.inp -34.165775835825684 OK ( 1.25 sec) cs_geo_opt_lbfgs.inp -34.165775670048276 OK ( 0.24 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233455 OK ( 0.84 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049027 OK ( 0.66 sec) cs_cell_opt_direct_cg_gold.inp -34.187395868574058 OK ( 2.05 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212107 OK ( 0.32 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767890 OK ( 1.53 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395719683785 OK ( 1.15 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859440628 OK ( 1.99 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395864362685 OK ( 1.54 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395816607321 OK ( 1.03 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266156 OK ( 0.44 sec) cell_sym_cubic.inp -129.122479134395405 OK ( 2.47 sec) cell_sym_hexagonal.inp -129.052065335017375 OK ( 3.21 sec) cell_sym_monoclinic.inp -129.286370333981154 OK ( 2.31 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702787571 OK ( 2.52 sec) cell_sym_none.inp -129.286370272464268 OK ( 3.16 sec) cell_sym_orthorhombic.inp -129.286369453073661 OK ( 2.50 sec) cell_sym_rhombohedral.inp -129.034371050824518 OK ( 2.08 sec) cell_sym_tetragonal_ab.inp -129.236924425746935 OK ( 2.35 sec) cell_sym_tetragonal_ac.inp -129.221951284558855 OK ( 2.16 sec) cell_sym_tetragonal_bc.inp -129.123186086824518 OK ( 2.12 sec) cell_sym_tetragonal.inp -129.236924436271238 OK ( 2.40 sec) cell_sym_triclinic.inp -129.286370324321410 OK ( 2.84 sec) cell_opt_constraint_none.inp -1210.562919202619014 OK ( 1.49 sec) cell_opt_constraint_xy.inp -1210.460826328858047 OK ( 2.22 sec) cell_opt_constraint_z.inp -1210.524637046908992 OK ( 1.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Fist/regtest-opt (44 of 224) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-admm-4 (60 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104414316 OK ( 13.55 sec) H2-block-02.inp -5.92585104414315 OK ( 13.15 sec) H2-block-03.inp -5.92585104414316 OK ( 13.37 sec) H2-block-04.inp -5.92585104414315 OK ( 13.30 sec) H2-block-05.inp -6.05772455347402 OK ( 3.77 sec) H2-block-06.inp -5.79943194406138 OK ( 26.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-hfx-block (45 of 224) done in 87.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.604250E+00 OK ( 3.00 sec) H2O_tddfpt-t-1.inp 0.300284E+00 OK ( 3.86 sec) NO_tddfpt-s-1.inp 0.399639E+00 OK ( 9.82 sec) NO_tddfpt-t-1.inp 0.375291E+00 OK ( 9.75 sec) H2O_tddfpt-s-2.inp 0.547986E+00 OK ( 2.91 sec) H2O_tddfpt-t-2.inp 0.548674E+00 OK ( 3.20 sec) NO_tddfpt-t-2.inp 0.409701E+00 OK ( 9.88 sec) H2O_tddfpt-s-3.inp 0.549866E+00 OK ( 2.56 sec) H2O_tddfpt-t-3.inp 0.588369E+00 OK ( 4.02 sec) NO_tddfpt-s-3.inp 0.504784E+00 OK ( 9.31 sec) NO_tddfpt-t-3.inp 0.443382E+00 OK ( 10.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-tddfpt (50 of 224) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-gw-ic-model (62 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.02 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.02 sec) 1He_PBE0.inp -2.894541926125 OK ( 0.02 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 ( 0.02 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 ( 0.09 sec) 1Ne_PBE0.inp -128.836041444427 OK ( 0.03 sec) 1Ne_PBEsol0.inp -128.596981446280 OK ( 0.03 sec) 1H2_PBE.inp -1.15888443194966 OK ( 13.17 sec) 3H2_PBE.inp -0.79527067237464 OK ( 23.27 sec) 1H2_PBEsol.inp -1.14060061541862 OK ( 13.16 sec) 3H2_PBEsol.inp -0.77570074529718 OK ( 23.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-xc (48 of 224) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-almo-md (63 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964072630 OK ( 13.09 sec) CH3-PBE0.inp -7.36936246289279 OK ( 8.20 sec) CH3-PBE0_TC.inp -7.35880126708421 OK ( 23.00 sec) CH4-HSE06.inp -8.07752172778430 OK ( 8.60 sec) CH4-PBE0.inp -8.07859057522423 OK ( 6.99 sec) CH4-PBE0_TC.inp -8.06493647353950 OK ( 15.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-hfx-wfn-fitting (49 of 224) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/ATOM/regtest-1 (61 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-pao-1 (64 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055448 OK ( 3.95 sec) H2O-ls-emd-ewindow.inp 0.05293807927655 OK ( 2.89 sec) H2O-ls-emd-ngs.inp -17.02550719537105 OK ( 1.53 sec) H2O-ls-rtp-bch.inp -17.08907706661389 OK ( 1.66 sec) H2O-ls-rtp.inp -17.08907732640687 OK ( 2.51 sec) H2O-ls-rtp-scf-restart.inp -17.08907732640687 OK ( 0.69 sec) H2O-ls-emd-scf-restart.inp -17.08906866055448 OK ( 0.99 sec) H2O-ls-emd-mcweeny.inp -17.08906866055455 OK ( 3.16 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336029 OK ( 1.08 sec) emd-KG.inp -18.11820168793887 OK ( 1.91 sec) H2plus-ls-rtp.inp -0.52809706445746 OK ( 2.34 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 1.71 sec) H2O-ls-emd-mixing.inp -17.08894042535880 OK ( 6.25 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556817138 OK ( 63.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-ls-rtp (46 of 224) done in 98.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-ri-mp2 (65 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886944 OK ( 24.18 sec) H2O_mixed_periodic_planar.inp -17.23057683721552 OK ( 27.42 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192665 OK ( 16.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-ps-implicit-2-2 (52 of 224) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-almo-2 (66 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581146 OK ( 4.64 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251469096 OK ( 3.16 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833454131 OK ( 2.83 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251473407 OK ( 5.89 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581148 OK ( 3.74 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833454521 OK ( 5.30 sec) H2O-tpssx_libxc.inp -33.88300963207324 OK ( 2.00 sec) diamond_br89_libxc_uks.inp -11.06581614935769 OK ( 34.09 sec) diamond_br89_libxc.inp -11.06581614935770 OK ( 17.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-libxc (51 of 224) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-nonortho (67 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.664207876421E+03 OK ( 88.36 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 19.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QMMM/SE/regtest-force-mixing (47 of 224) done in 111.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205271808 OK ( 0.38 sec) H2O-qmmm-gauss-1.inp -16.70851092183909 OK ( 4.84 sec) H2O-qmmm-gauss-2.inp -16.86188849951898 OK ( 0.64 sec) H2O-qmmm-gauss-3.inp -16.83342020737358 OK ( 0.96 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 1.72 sec) H2O-qmmm-gauss-5.inp -16.86188849951898 OK ( 0.82 sec) H2O-qmmm-gauss-6.inp -16.78375982392696 OK ( 0.69 sec) H2O-qmmm-gauss-7.inp -16.89896479547879 OK ( 0.69 sec) H2O-qmmm-gauss-8.inp -16.87501328402681 OK ( 0.70 sec) H2O-qmmm-gauss-9.inp -16.69361998788067 OK ( 0.54 sec) H2O-qmmm-gauss-10.inp -16.76034008277381 OK ( 0.47 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 0.99 sec) H2O-qmmm-gauss-12.inp -16.85836829399452 OK ( 0.83 sec) H2O-qmmm-gauss-13.inp -16.67363982385442 OK ( 1.57 sec) H2O-qmmm-none-1.inp -16.8984814277 OK ( 1.58 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 3.72 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 0.70 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 1.64 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 2.41 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 2.56 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 2.40 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414134167 OK ( 13.98 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620359774 OK ( 20.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QMMM/QS/regtest-1 (53 of 224) done in 72.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 1.50 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 1.26 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.07 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.09 sec) water_massive.inp -0.643671130284E+01 OK ( 0.86 sec) water_3_dist_startC.inp -0.145189973904E-03 OK ( 1.28 sec) acn-3.inp - OK ( 1.03 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.13 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.09 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.15 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.12 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 0.48 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.42 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 0.64 sec) test_pair.inp -0.138093943980071 OK ( 0.08 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 ( 0.93 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 1.09 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 1.26 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 1.20 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.14 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.12 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.34 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.41 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 1.23 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 1.32 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 1.72 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 1.45 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 1.41 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 1.49 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 1.27 sec) water_3_dist_2_restr.inp 0.705966204146E-03 OK ( 1.18 sec) interface.inp -0.582242994901E+00 OK ( 0.10 sec) interface-2.inp - OK ( 0.05 sec) mfi_geo.inp 0.1229559807 OK ( 0.54 sec) mfi_geo2.inp 0.0119785072 OK ( 1.07 sec) mfi_geo3.inp 0.0000039863 OK ( 1.62 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.71 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.74 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.79 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.76 sec) argon_opt_cell.inp -0.1961398208 OK ( 7.72 sec) argon_opt_cell_ks.inp -0.1951728214 OK ( 6.12 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 0.91 sec) Si_tersoff.inp -4.9278652447 OK ( 2.16 sec) nptf_ortho.inp -0.168009364660E+01 OK ( 0.54 sec) nptf_ortho_screen.inp -0.168087079523E+01 OK ( 0.52 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.10 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.17 sec) ch4legendre.inp 0.000337730329915 OK ( 0.01 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Fist/regtest-12 (55 of 224) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Fist/regtest-7-2 (70 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249490 OK ( 14.90 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698964 OK ( 15.00 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272537 OK ( 14.69 sec) si8_noort_broy_wc_direct_ene.inp 555.1772189039 OK ( 14.88 sec) si8_lsd_broy_stm.inp -30.92831595105475 OK ( 5.22 sec) si8_lsd_broy_wc_ene.inp 1440.4657846967 OK ( 4.38 sec) si8_lsd_broy_wc.inp 2032.3804959549 OK ( 4.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/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_11-25-20/tests/QMMM/SE/regtest (69 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-gapw-4 (68 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-nmr-uks-1 (71 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388133892 OK ( 2.05 sec) H2O-rks-otcg.inp 0.00810424611244 OK ( 2.57 sec) H2O-uks-diag.inp 0.00708260994890 OK ( 2.14 sec) H2O-uks-otcg.inp 0.00708256763072 OK ( 4.09 sec) H2O-rks-diag-mulliken.inp 0.04016461184322 OK ( 2.33 sec) H2O-rks-otcg-mulliken.inp 0.04016161498859 OK ( 2.94 sec) H2O-uks-diag-mulliken.inp 0.04340477284229 OK ( 2.28 sec) H2O-uks-otcg-mulliken.inp 0.04340807278608 OK ( 2.66 sec) H2O-rks-diag-lowdin.inp 0.03063888608549 OK ( 0.80 sec) H2O-rks-otcg-lowdin.inp 0.03063889566710 OK ( 0.23 sec) H2O-uks-diag-lowdin.inp 0.03279091877786 OK ( 1.49 sec) H2O-uks-otcg-lowdin.inp 0.03279099850937 OK ( 1.52 sec) H2O-rks-u_ramping.inp 0.04016157927020 OK ( 5.97 sec) H2O-uks-u_ramping.inp 0.04016672578666 OK ( 11.65 sec) H2O-rks-u_ramping_reset.inp 0.04016030390504 OK ( 7.43 sec) H2O-uks-u_ramping_reset.inp 0.04016518528625 OK ( 12.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-plus_u (57 of 224) done in 68.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109222237 OK ( 8.94 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 10.19 sec) c2h2-gpw-off.inp -12.47387109222236 OK ( 9.78 sec) c2h2-gpw-off.inp 0.261219 OK ( 9.55 sec) c2h2-gpw-reduce.inp -12.47387109222237 OK ( 9.55 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 9.66 sec) c2h2-gpw-restore.inp -12.47387109222236 OK ( 9.36 sec) c2h2-gpw-restore.inp 0.261219 OK ( 9.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/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_11-25-20/tests/QS/regtest-hfx-periodic (72 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-hybrid-4 (73 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.40 OK ( 26.72 sec) IC_wavefunction_update.inp -2.50 OK ( 20.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-gw-ic-model (62 of 224) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-gapw (74 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/ATOM/regtest-1 Ac.inp -24338.791030114258 OK ( 0.09 sec) Ag.inp -5315.691187428878 OK ( 0.52 sec) Al.inp -242.815232497790 OK ( 0.24 sec) Am.inp -30427.792798442009 OK ( 0.64 sec) Ar.inp -526.694446799817 OK ( 0.24 sec) As.inp -2260.822276847683 OK ( 0.46 sec) At.inp -21838.167125322874 OK ( 0.06 sec) Au.inp -19017.203789898333 OK ( 0.18 sec) Ba.inp -8135.267022793143 OK ( 0.15 sec) Be.inp -12.028666750855 OK ( 0.06 sec) Bi.inp -21538.492056252504 OK ( 0.64 sec) B.inp -24.642996122822 OK ( 0.38 sec) Bk.inp -29092.102935137103 OK ( 0.33 sec) Br.inp -2573.230344502087 OK ( 0.09 sec) Ca.inp -36.624348718726 OK ( 0.07 sec) Cd.inp -4755.162250522526 OK ( 0.04 sec) Ce.inp -7580.953295739650 OK ( 0.21 sec) Cf.inp -32945.088998311236 OK ( 0.14 sec) C.inp -37.800453482379 OK ( 0.23 sec) Cl.inp -12.014421996940 OK ( 0.07 sec) Cm.inp -32145.587504855925 OK ( 0.11 sec) Co.inp -1380.064008932947 OK ( 0.28 sec) Cr.inp -1048.280115347608 OK ( 0.40 sec) Cs.inp -7783.852858866969 OK ( 0.43 sec) Cu.inp -1660.947580362266 OK ( 0.58 sec) Dy.inp -12424.359254432484 OK ( 0.34 sec) Er.inp -13365.376348109809 OK ( 0.29 sec) Es.inp -28975.418149043566 OK ( 0.04 sec) Eu.inp -11038.900942216285 OK ( 0.28 sec) Fe.inp -1269.185907354049 OK ( 0.03 sec) F.inp -24.155930244393 OK ( 0.12 sec) Fm.inp -31274.345815344743 OK ( 0.31 sec) Fr.inp -24256.533496930322 OK ( 0.33 sec) Ga.inp -141.305136524845 OK ( 0.14 sec) Gd.inp -10382.687670791602 OK ( 0.19 sec) Ge.inp -2076.605271023540 OK ( 0.51 sec) He.inp -2.855160426154 OK ( 0.03 sec) Hf.inp -14315.157855084752 OK ( 0.29 sec) Hg.inp -18489.969415112246 OK ( 0.76 sec) H.inp -0.457648648451 OK ( 0.04 sec) Ho.inp -12061.463640656406 OK ( 0.36 sec) I.inp -6277.337937891354 OK ( 0.09 sec) In.inp -5742.002592064520 OK ( 0.37 sec) Ir.inp -16809.392853649340 OK ( 0.46 sec) K.inp -599.894767798058 OK ( 0.03 sec) Kr.inp -1202.238539503376 OK ( 0.09 sec) La.inp -8907.178393448159 OK ( 0.10 sec) Li.inp -7.448964316275 OK ( 0.02 sec) Lr.inp -33560.761446558710 OK ( 0.30 sec) Lu.inp -13847.754838320012 OK ( 0.13 sec) Md.inp -32034.920390459200 OK ( 0.21 sec) Mg.inp -199.838235999814 OK ( 0.03 sec) Mn.inp -1148.426745992360 OK ( 0.20 sec) Mo.inp -7.280764062212 OK ( 0.11 sec) Na.inp -162.164361900050 OK ( 0.55 sec) Nb.inp -3788.706944734597 OK ( 0.15 sec) Nd.inp -9285.360557295489 OK ( 0.44 sec) Ne.inp -128.741292431383 OK ( 0.40 sec) Ni.inp -1507.584369129011 OK ( 0.37 sec) N.inp -54.324392743876 OK ( 0.08 sec) No.inp -32781.062987846963 OK ( 0.11 sec) Np.inp -26324.227023421907 OK ( 0.10 sec) O.inp -74.916452218172 OK ( 0.07 sec) Os.inp -16293.593739778882 OK ( 0.20 sec) Pa.inp -25009.637645804301 OK ( 0.21 sec) Pb.inp -19523.620036653581 OK ( 0.53 sec) Pd.inp -4937.941493761927 OK ( 0.40 sec) P.inp -341.025422074612 OK ( 0.65 sec) Pm.inp -9651.249736044911 OK ( 0.27 sec) Po.inp -20670.502303047509 OK ( 0.26 sec) Pr.inp -8895.969300207917 OK ( 0.31 sec) Pt.inp -16995.855824396458 OK ( 0.20 sec) Pu.inp -27028.459891878923 OK ( 0.42 sec) Ra.inp -14723.104398983774 OK ( 0.10 sec) Rb.inp -2936.319637163677 OK ( 0.44 sec) Re.inp -15779.783125021484 OK ( 0.17 sec) Rh.inp -4682.991529519689 OK ( 0.09 sec) Rn.inp -21819.776384259389 OK ( 0.48 sec) Ru.inp -4438.882360361487 OK ( 0.22 sec) Sb.inp -6310.230407621440 OK ( 0.19 sec) Sc.inp -758.665287388328 OK ( 0.17 sec) Se.inp -2401.120959563851 OK ( 0.31 sec) Si.inp -289.360567005379 OK ( 0.26 sec) S.inp -398.093297681922 OK ( 0.26 sec) Sm.inp -10038.122558654824 OK ( 0.46 sec) Sn.inp -6019.814831869660 OK ( 0.34 sec) Sr.inp -3129.388218546492 OK ( 0.21 sec) Ta.inp -14795.474901677359 OK ( 0.27 sec) Tb.inp -11229.649115708395 OK ( 0.16 sec) Tc.inp -4206.714144398897 OK ( 0.11 sec) Te.inp -6614.277191170443 OK ( 0.33 sec) Th.inp -24362.665311390007 OK ( 0.44 sec) Ti.inp -849.069869775765 OK ( 0.30 sec) Tl.inp -18964.980392422687 OK ( 0.16 sec) Tm.inp -12943.673231341263 OK ( 0.42 sec) U.inp -25598.130377186069 OK ( 0.71 sec) V.inp -941.660675122608 OK ( 0.06 sec) W.inp -15283.018032218442 OK ( 0.33 sec) Xe.inp -5307.534782330834 OK ( 0.17 sec) Yb.inp -13395.794054369224 OK ( 0.28 sec) Y.inp -3333.557345854179 OK ( 0.23 sec) Zn.inp -1699.535304184783 OK ( 0.07 sec) Zr.inp -3536.662607697588 OK ( 0.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/ATOM/regtest-1 (61 of 224) done in 57.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525916 OK ( 5.40 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448824589 OK ( 4.83 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205540834 OK ( 4.17 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448824591 OK ( 5.00 sec) MD-1.inp -8.09070010110264 OK ( 17.34 sec) MD-2_OT.inp -8.08815690727265 OK ( 16.84 sec) MD-2_no_OT.inp -8.08817594712133 OK ( 16.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-admm-4 (60 of 224) done in 73.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845206653805 OK ( 12.00 sec) almo-md-full-x-then-scf.inp -136.986095053499298 OK ( 18.20 sec) almo-md-no-aspc.inp -136.473484271103132 OK ( 6.05 sec) xalmo-scf-md.inp -136.705599282831741 OK ( 12.32 sec) almo-md.inp -136.622582483465862 OK ( 6.94 sec) almo-md-wannier.inp -136.473478972490170 OK ( 4.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-almo-md (63 of 224) done in 63.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966911983 OK ( 1.09 sec) H2_pao_exp.inp -1.160920889690757 OK ( 10.82 sec) H2_pao_fock.inp -1.160920879043342 OK ( 9.77 sec) H2_pao_rotinv.inp -1.160920882471607 OK ( 3.40 sec) H2_pao_gth.inp -1.160920853946114 OK ( 6.88 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 4.70 sec) H2_pao_exp_checkgrad.inp - OK ( 1.86 sec) H2_pao_fock_checkgrad.inp - OK ( 2.86 sec) H2_pao_rotinv_checkgrad.inp - OK ( 2.07 sec) H2_pao_gth_checkgrad.inp - OK ( 5.52 sec) H2_pao_fock_checkforces.inp - OK ( 3.68 sec) H2_pao_rotinv_checkforces.inp - OK ( 3.61 sec) H2O_hybrid_ML.inp -17.187378917521599 OK ( 1.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-pao-1 (64 of 224) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/SE/regtest-2-2 (77 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-gapw-1 (78 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-ot-1 (76 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-nmr-6 (75 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012413 OK ( 20.53 sec) Ar_mixed_planar.inp -21.07446762463986 OK ( 17.65 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739782 OK ( 2.98 sec) Ar_spatial_dep_dielec.inp -33.08869360710988 OK ( 10.60 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132566 OK ( 36.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-ps-implicit-1-3 (59 of 224) done in 91.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-ps-implicit-1-1 (79 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420359 OK ( 0.27 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482420388 OK ( 0.17 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549266 OK ( 0.38 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310725 OK ( 0.33 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672415 OK ( 0.41 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547742008 OK ( 0.40 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333527 OK ( 0.58 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839708 OK ( 0.50 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699365 OK ( 0.58 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934863 OK ( 0.53 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535893 OK ( 0.31 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410289 OK ( 0.33 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843899 OK ( 0.43 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997863 OK ( 0.40 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055678 OK ( 0.42 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735395 OK ( 0.41 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106147 OK ( 0.51 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522688 OK ( 0.56 sec) UO2-switch2binary_restart-1.inp -77.426302152735033 OK ( 0.47 sec) UO2-switch2binary_restart-2.inp -77.379440574248136 OK ( 0.42 sec) UO2-switch2binary_restart-3.inp -77.372160495540030 OK ( 0.47 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184095763635 OK ( 0.63 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600911559372 OK ( 0.45 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969662520681 OK ( 0.85 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440297889293475 OK ( 1.03 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246617155 OK ( 1.08 sec) UO2-2x2x2-genpot_units.inp -77.461096432231301 OK ( 0.52 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232681 OK ( 0.40 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309685 OK ( 0.47 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722387 OK ( 0.46 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219568 OK ( 0.75 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455260 OK ( 0.31 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101390 OK ( 0.63 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618113 OK ( 0.43 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020460121 OK ( 0.77 sec) UO2-2x2x2-cascade-1.inp -77.223324647988477 OK ( 2.94 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455275 OK ( 0.31 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043115036 OK ( 0.45 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089795 OK ( 0.32 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549280 OK ( 0.35 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266506 OK ( 0.44 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972937 OK ( 0.32 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232695 OK ( 0.38 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377169 OK ( 0.45 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543786 OK ( 0.37 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549266 OK ( 0.37 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915266 OK ( 0.46 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499231 OK ( 0.35 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070765 OK ( 0.51 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774067596 OK ( 0.29 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070893 OK ( 0.27 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827845383 OK ( 0.70 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827850045 OK ( 0.23 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827855018 OK ( 0.26 sec) UO2-4x4x4-fixd.inp -619.588154772232201 OK ( 0.83 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 1.40 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 1.40 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 1.95 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 1.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Fist/regtest-7-2 (70 of 224) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-pao-4 (80 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-nonortho graphite.inp -0.192814784462E+02 OK ( 1.33 sec) graphite2.inp -0.192700098716E+02 OK ( 1.38 sec) graphite3.inp -0.192814784445E+02 OK ( 1.33 sec) graphite-stm.inp - OK ( 10.25 sec) graphite-lumo.inp -15.517030 OK ( 2.95 sec) graph_b111.inp 2.15955388E+01 OK ( 15.00 sec) graph_b111_gapw.inp 1.70661153E+01 OK ( 23.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-nonortho (67 of 224) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-pod (81 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414224 OK ( 0.62 sec) H2O-gapw-all.inp -75.88129901176885 OK ( 0.82 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.37 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.41 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.38 sec) H2O-gapwxc-gth.inp -17.16421780562203 OK ( 1.65 sec) H2S-gapw.inp -11.26886317833894 OK ( 0.58 sec) HF_gapw_all_LB.inp -98.78814781392423 OK ( 0.84 sec) OF_gapw_all_lsd_LB.inp -174.10093735008664 OK ( 2.11 sec) H-gapw-all.inp -0.49303180665610 OK ( 0.43 sec) He2-all.inp -5.00398521082518 OK ( 0.75 sec) He2-all-md.inp -5.02915069972338 OK ( 3.21 sec) H2O-gapw-gth-pvh.inp -17.16034506414224 OK ( 0.67 sec) H2O-gapw-all_noortho.inp -75.88145710711663 OK ( 1.48 sec) H2O-gapw-all_localize_noortho.inp 7.0317611595 OK ( 0.53 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 0.63 sec) Be_GAPW.inp -14.78558413889709 OK ( 0.56 sec) Na_atom.inp -154.80563563673303 OK ( 3.39 sec) h2o_dist.inp -17.10541211310303 OK ( 2.10 sec) H2S-gapw-gop.inp -11.25667348915700 OK ( 1.84 sec) H2S-gapw-ot.inp -11.03318649902712 OK ( 0.92 sec) H2S-gapw-gop-ot.inp -11.25777225793832 OK ( 1.83 sec) xrd.inp - OK ( 1.32 sec) HF_gapw_TPSS.inp -100.48458714803236 OK ( 18.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-gapw (74 of 224) done in 55.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-gapw-4 CO.inp -111.98853660284720 OK ( 0.69 sec) CO_xastpxfh.inp -92.34078808086294 OK ( 2.11 sec) CO_xastpxfh_locall.inp -92.76703520816110 OK ( 2.75 sec) CO_xastpxfh_150Ry.inp -92.84739365620378 OK ( 3.93 sec) CO_xastpxfh_pdos.inp -92.34078808078301 OK ( 2.65 sec) H2O_gpw.inp -17.10774257571065 OK ( 3.35 sec) Ne-BP.inp -128.04346037104060 OK ( 3.25 sec) H2O_gpw_full_gapw.inp -17.10774257571047 OK ( 3.43 sec) H2O_Onopaw.inp -17.10774257571057 OK ( 3.04 sec) H2O_allnopaw.inp -16.14000416612738 OK ( 13.47 sec) H2O_Hnopaw_pp.inp -14.67461511721824 OK ( 0.39 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 1.77 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 1.81 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 1.96 sec) H2O_Onopaw_gop.inp -17.10699808931045 OK ( 2.75 sec) Fe.inp -1169.32261586004415 OK ( 0.97 sec) H2O_constant_extpot_GAPW.inp -17.15693243216041 OK ( 4.32 sec) H2O_uniform_efield_GAPW.inp -17.15696477358601 OK ( 6.30 sec) O2_xas_beta_spin.inp -20.79715367779690 OK ( 6.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-gapw-4 (68 of 224) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Fist/regtest-5 (82 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649992117 OK ( 3.91 sec) almo-no-deloc.inp -137.557304848837731 OK ( 3.24 sec) s-almo-no-deloc.inp -376.101195076451916 OK ( 6.29 sec) FH-chain.inp -98.108319996672151 OK ( 4.51 sec) ion-pair.inp -115.006279649269089 OK ( 37.89 sec) LiF.inp -127.539319485650239 OK ( 10.59 sec) zero-electron-frag.inp -98.728605260047175 OK ( 7.99 sec) matrix-iterate.inp -127.379124535900800 OK ( 12.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-almo-2 (66 of 224) done in 91.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681317E+03 OK ( 5.39 sec) O2-UKS-NMR-2.inp 0.681851E+03 OK ( 5.37 sec) O2-UKS-NMR-3.inp 0.681219E+03 OK ( 5.03 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 2.20 sec) O2-UKS-NMR-5.inp 0.681849E+03 OK ( 5.61 sec) O2-UKS-NMR-6.inp 0.681804E+03 OK ( 5.56 sec) O2-UKS-NMR-7.inp 0.681071E+03 OK ( 5.70 sec) O2-UKS-NMR-8.inp 0.681849E+03 OK ( 5.62 sec) O2-UKS-NMR-9.inp 0.681222E+03 OK ( 5.72 sec) O2-UKS-NMR-10.inp 0.681055E+03 OK ( 5.52 sec) O2-UKS-NMR-11.inp 0.681851E+03 OK ( 5.39 sec) O2-UKS-NMR-12.inp 0.679905E+03 OK ( 5.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/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_11-25-20/tests/QS/regtest-almo-1 (85 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-nmr-1 (83 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 2.12 sec) CH4-PBE0_TC.inp -7.94392207396093 OK ( 5.82 sec) CH3-PBE0_TC.inp -7.34351803812912 OK ( 6.70 sec) CH3-PBE0_TC_LRC.inp -7.35848767040132 OK ( 10.94 sec) CH4-PBE0_TC_LRC.inp -7.96099821194785 OK ( 8.23 sec) farming-1.inp - OK ( 12.10 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853406 OK ( 1.74 sec) Ne-periodic-shortrange.inp -772.98184640121019 OK ( 10.50 sec) wB97X-V.inp -1.11098988553660 OK ( 3.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-hybrid-4 (73 of 224) done in 65.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.42 sec) mol.inp -0.713831957463E+02 OK ( 20.30 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.17 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.21 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.03 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.05 sec) water_3_fdbg.inp -348.94150458005089 OK ( 1.07 sec) water_3_fdbg_inv.inp -352.12828908277044 OK ( 1.07 sec) water_3_full.inp -12.8190719912 OK ( 0.67 sec) water_3_full_num.inp -12.8190719693 OK ( 0.68 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 2.76 sec) water_3_walls.inp -0.127764135533E+02 OK ( 3.36 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 2.99 sec) zwitt.inp -0.336338875788E+02 OK ( 3.04 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 7.73 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 7.94 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 8.25 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 9.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QMMM/SE/regtest (69 of 224) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/SE/regtest-3-4 (87 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Fist/regtest-1-4 (86 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488246446 OK ( 2.29 sec) ZrF2-PM6.inp -986.05934590957327 OK ( 0.57 sec) Hg_cat.inp -17.60873200000000 OK ( 0.11 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.03 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.06 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.03 sec) Fe2.inp -841.18110698087821 OK ( 0.27 sec) FeC.inp -545.05816363206441 OK ( 0.30 sec) FeH_1cat.inp -427.83088810217509 OK ( 0.16 sec) FeH_7cat.inp -144.32569270051397 OK ( 0.11 sec) FeH_8cat.inp -46.77363824958217 OK ( 0.27 sec) FeH_9cat.inp 11798.83943644446845 OK ( 0.04 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968349400 OK ( 2.33 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488246764 OK ( 2.92 sec) CH3Cl2.inp -675.24590158166961 OK ( 1.09 sec) c2h5cl.inp -567.95662868872739 OK ( 9.27 sec) sio2.inp -655.26147156431978 OK ( 2.96 sec) stp1.inp -1789.84713338782717 OK ( 0.37 sec) stp2.inp -1866.80999960500640 OK ( 0.21 sec) stp3.inp -1830.57737362865419 OK ( 0.28 sec) stp4.inp -1855.59205973407529 OK ( 0.22 sec) stp6.inp -1789.84713338782490 OK ( 0.17 sec) scan_zn_1w_cp2k.inp -282.31129947389445 OK ( 1.65 sec) zn_1w_debug.inp -329.29454943634278 OK ( 8.50 sec) H2O-32.inp -10178.11028409510982 OK ( 4.92 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983702 OK ( 0.23 sec) 2h2o_disp1.inp -649.05174548613707 OK ( 0.22 sec) 2h2o_disp2.inp -649.05174548613707 OK ( 0.18 sec) 2h2o_disp3.inp -649.14047694571354 OK ( 0.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/SE/regtest-2-2 (77 of 224) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-mp2-3 (88 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504501114 OK ( 2.61 sec) H2O-trunc-auto.inp -75.99943504501111 OK ( 3.09 sec) H2O-coul-0.inp -76.02314790926955 OK ( 2.16 sec) H2O-trunc-auto-md.inp -0.752385976692E+02 OK ( 5.06 sec) CH3-trunc-auto.inp -39.13005530686199 OK ( 3.59 sec) CH3-trunc-1.inp -39.36116309834628 OK ( 4.21 sec) CH3-trunc-auto-md.inp -0.387264302094E+02 OK ( 8.05 sec) CH3-coul-0.inp -39.39910229689058 OK ( 4.24 sec) h2o-respa.inp -76.02310918726116 OK ( 19.13 sec) h2o-respa_restart.inp -76.02267217092378 OK ( 11.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-hfx-periodic (72 of 224) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-sccs-2 (89 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.056222251243568 OK ( 20.46 sec) RI_MP2_H2O_MME.inp -17.054236985397797 OK ( 3.90 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399834368 OK ( 5.35 sec) RI_MP2_CH3.inp -7.285019528816033 OK ( 21.46 sec) opt_basis_O_ext_init.inp -0.09704622675543 OK ( 9.02 sec) opt_basis_O_auto_gen.inp -0.09700204859960 OK ( 10.90 sec) opt_basis_O_num_func.inp -0.09706581425012 OK ( 9.77 sec) RI_MP2_CH3_auto.inp -7.284947608511061 OK ( 23.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-ri-mp2 (65 of 224) done in 108.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-ot-2 (84 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-ot-1 H2O.inp -17.13993164015304 OK ( 1.19 sec) H2O-print.inp -17.13993164015303 OK ( 2.35 sec) H2O-OT-1.inp -17.13993288492863 OK ( 1.41 sec) H2O-OT-2.inp -17.13993271168260 OK ( 1.26 sec) H2O-OT-3.inp -17.14010565282611 OK ( 4.62 sec) H2O-OT-4.inp -17.13983663781179 OK ( 0.65 sec) H2O-OT-5.inp -17.14028119979587 OK ( 0.52 sec) H2O-OT-6.inp -17.14023441029538 OK ( 2.09 sec) H2-1.inp -0.81434928939886 OK ( 1.77 sec) H2-2.inp -0.80551808334119 OK ( 1.49 sec) H2-3.inp -0.81893458480537 OK ( 1.86 sec) Ar-14.inp -20.95260103651541 OK ( 0.27 sec) Ar-15.inp -20.94915328744441 OK ( 0.42 sec) Ar-16.inp -20.95260103651541 OK ( 0.25 sec) Ar-17.inp -20.94915310647809 OK ( 0.34 sec) Ar-18.inp -20.95260103651542 OK ( 0.29 sec) Ar-19.inp -20.94915329488926 OK ( 0.41 sec) Ar-20.inp -20.95260103651541 OK ( 0.33 sec) Ar-21.inp -20.94915329581157 OK ( 0.46 sec) H2O-7.inp -16.61131961071498 OK ( 0.56 sec) H2O-8.inp -16.81098264028682 OK ( 1.74 sec) H2O-9.inp -16.81101028499618 OK ( 0.88 sec) H2O-10.inp -16.81101154767017 OK ( 1.01 sec) H2O-OT-ASPC-1.inp -17.13993294716180 OK ( 2.67 sec) H2O-OT-ASPC-2.inp -17.13994191007622 OK ( 1.36 sec) H2O-OT-ASPC-3.inp -17.13994199188305 OK ( 2.15 sec) H2O-OT-ASPC-4.inp -17.13994198373085 OK ( 2.05 sec) H2O-OT-ASPC-5.inp -17.13993068757216 OK ( 1.05 sec) H2O-OT-ASPC-6.inp -17.13941008471565 OK ( 0.95 sec) H2O-bs_input.inp -17.13993294311398 OK ( 1.10 sec) H2O-broyden-1.inp -17.16150836007281 OK ( 2.10 sec) H2O-broyden-2.inp -17.16049547709658 OK ( 2.46 sec) H2O-inverse_up.inp -17.14017488226970 OK ( 1.78 sec) H2O-magnetic.inp 0.00000000 OK ( 0.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-ot-1 (76 of 224) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/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_11-25-20/tests/QS/regtest-hole-funct (91 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 2.48 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 1.12 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 2.52 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 2.39 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 1.96 sec) no-gapw-1.inp 0.243661E+04 OK ( 3.97 sec) no-gapw-2.inp 0.134947E+05 OK ( 1.99 sec) no-gapw-3.inp 0.135134E+05 OK ( 2.53 sec) no-gapw-4.inp 0.380131E+03 OK ( 3.95 sec) no-gapw-5.inp 0.163575E+05 OK ( 1.80 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 2.39 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 2.63 sec) no-gapw-1-distributed.inp 0.243668E+04 OK ( 4.18 sec) no-gapw-1-replicated.inp 0.239542E+04 OK ( 4.19 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 2.10 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 1.78 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 1.52 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 1.54 sec) no-gapw-gpw-1.inp 0.162122E+04 OK ( 1.07 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.43 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 2.88 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 3.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-nmr-6 (75 of 224) done in 61.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049549435 OK ( 12.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-sccs-2 (89 of 224) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/MC/regtest (92 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/SE/regtest-3-2 (93 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725431870 OK ( 6.55 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726265902 OK ( 8.40 sec) Ar_mixed_cuboidal.inp -21.07447022552327 OK ( 18.36 sec) Ar_mixed_cylindrical.inp -21.07447169544875 OK ( 17.69 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467316 OK ( 1.70 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467315 OK ( 1.58 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550814 OK ( 5.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-ps-implicit-1-1 (79 of 224) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-bs (94 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200878427 OK ( 7.39 sec) CH3_GPW.inp -7.299545145780589 OK ( 13.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/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_11-25-20/tests/QS/regtest-dft-filtermat (95 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005038 OK ( 6.12 sec) H2_dist_0.9_pao.inp -1.153696829898626 OK ( 6.23 sec) H2_dist_1.2_pao.inp -1.105593015894112 OK ( 5.10 sec) H2_dist_0.9_GP.inp -1.153605590904319 OK ( 0.83 sec) H2_dist_0.9_NN.inp -1.153602373735188 OK ( 2.79 sec) H2_dist_0.9_LAZY.inp -1.153510619355852 OK ( 0.65 sec) H2_GP_pot_checkforces.inp - OK ( 4.69 sec) H2_GP_overlap_checkforces.inp - OK ( 3.92 sec) H2_GP_r12_checkforces.inp - OK ( 4.25 sec) H2_LAZY_checkforces.inp - OK ( 4.73 sec) H2_NN_r12_checkforces.inp - OK ( 6.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-pao-4 (80 of 224) done in 49.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-gapw-1 CO.inp -110.24233125204942 OK ( 0.35 sec) CO_xastphh.inp -100.25171072119565 OK ( 0.73 sec) CO_xastphh_r.inp -90.51322995242415 OK ( 1.50 sec) CO_xastpfh.inp -79.09997117400289 OK ( 1.89 sec) CH3SH_xastpfh_overlap.inp -430.51912534155264 OK ( 16.95 sec) CH3SH_xastpfh_list.inp -430.51907934798328 OK ( 4.96 sec) c8_pmix_gapw_all.inp -302.63376739633429 OK ( 7.70 sec) c8_pmix_gapw_all_xashh.inp -297.77088288750161 OK ( 5.90 sec) c8_broy_gapw_all.inp -303.76231051465874 OK ( 1.55 sec) c8_broy_gapw_all_xashh.inp -296.95066303781556 OK ( 14.13 sec) CO_xastpfh_gsot.inp -79.09997113686613 OK ( 2.73 sec) CO_xastpflex.inp -104.77564814885858 OK ( 7.30 sec) CO_xastpflex_c0.3l0.7.inp -96.35064326068373 OK ( 1.13 sec) CO_xastpflex_c0.3.inp -96.24333752602728 OK ( 1.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-gapw-1 (78 of 224) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-gpw-7 (97 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-nmr-4 (96 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-almo-1 almo-x.inp -137.653122944336587 OK ( 2.83 sec) almo-guess.inp -137.653042893416284 OK ( 6.82 sec) almo-scf.inp -137.652214083887628 OK ( 7.78 sec) almo-d.inp -85.963944793661142 OK ( 13.79 sec) almo-fullx.inp -137.653899517584392 OK ( 3.40 sec) almo-fullx-then-scf.inp -137.653043387705907 OK ( 5.77 sec) almo-then-wannier.inp -137.653091046048360 OK ( 3.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/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_11-25-20/tests/Fist/regtest-pol (98 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 2.52 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 2.31 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 2.52 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 2.37 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 2.59 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 2.90 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 3.09 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 2.81 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 3.12 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 2.34 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 2.54 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 3.12 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 2.68 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 2.44 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 10.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-nmr-1 (83 of 224) done in 54.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668871713 OK ( 6.14 sec) Al2O3.inp -202.455703790513326 OK ( 5.10 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 3.11 sec) Co_complex.inp -134.129933981260365 OK ( 2.09 sec) N3_rp_md.inp -270.165560049589999 OK ( 11.59 sec) N3_dp_md.inp -270.165693708852132 OK ( 11.95 sec) N3_rp_dp_md.inp -270.165612978410820 OK ( 11.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/SE/regtest-3-4 (87 of 224) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-ps-implicit-1-2 (100 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Fist/regtest-6 (99 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 0.91 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818487 OK ( 5.12 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106187 OK ( 2.10 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 1.60 sec) multipole_dipole.dbg_f_real.inp -0.386351982869721 OK ( 1.90 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345748 OK ( 3.03 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 1.93 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 4.61 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621586 OK ( 3.23 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.48 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.32 sec) multipole_ch_dip.dbg_st.inp 0.0000000140 OK ( 2.19 sec) multipole_ch_dip_qu.dbg_st.inp 0.0000000363 OK ( 1.31 sec) multipole_ch_qu.dbg_st.inp 0.0000000514 OK ( 1.29 sec) multipole_charge.dbg_st.inp 0.0000000017 OK ( 0.24 sec) multipole_dip_qu.dbg_st.inp 0.0000000326 OK ( 1.29 sec) multipole_dipole.dbg_st.inp 0.0000000107 OK ( 1.90 sec) multipole_quadrupole.dbg_st.inp 0.0000000579 OK ( 2.27 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 1.06 sec) water_charge_array.inp -0.396436748361E-03 OK ( 1.20 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 0.58 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 0.65 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 1.07 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 1.26 sec) argon_atprop.inp -0.211229963864E+00 OK ( 0.87 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 1.40 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 3.70 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 0.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Fist/regtest-1-4 (86 of 224) done in 59.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931219 OK ( 4.73 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832474 OK ( 5.77 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710761742 OK ( 0.91 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850055909 OK ( 0.96 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290239776 OK ( 0.49 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605730049 OK ( 2.18 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854821465 OK ( 0.93 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835244 OK ( 6.28 sec) CH_GV09_1.0.inp -4.43307760723402 OK ( 10.21 sec) H2O_GV09_1.0.inp -13.36025091212358 OK ( 12.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-hole-funct (91 of 224) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-dft-vdw-corr-2 (102 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508775777482 OK ( 0.32 sec) H2O-32-dftb-ls-8.inp -65.156509060772095 OK ( 0.34 sec) H2O-32-dftb-trs4-dyn.inp -32.574186155822041 OK ( 0.24 sec) H2_curvy-1.inp -27.808687287777051 OK ( 1.91 sec) H2_curvy-2.inp -27.808687287777051 OK ( 5.56 sec) H2_curvy-3.inp -27.808687287777044 OK ( 2.20 sec) H2O-chebyshev-01.inp -32.574187310759356 OK ( 1.03 sec) H2O-ewindow-01.inp -17.178459065016831 OK ( 7.94 sec) H2O-dft-ecube.inp -51.496123150108957 OK ( 5.75 sec) H2O-dipole.inp 0.48621123 OK ( 4.01 sec) H2O-restart-write.inp -51.496123150108929 OK ( 4.31 sec) H2O-restart-read.inp -51.496123419141639 OK ( 2.13 sec) H2O-restart-read-curvy.inp -51.496124074418283 OK ( 2.82 sec) H2O-curvy-prop.inp -17.163926787927860 OK ( 3.90 sec) H2O-dftb-tc2-1.inp -65.156509362226615 OK ( 0.39 sec) H2O-dftb-tc2-2.inp -65.156509357288670 OK ( 0.34 sec) ch4_DIIS-TRS4.inp -7.995026750654141 OK ( 0.60 sec) cho_DIIS-TRS4.inp -22.137028020221496 OK ( 1.01 sec) C_TRS4.inp -5.308573472547830 OK ( 2.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-dm-ls-scf-3 (90 of 224) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-sparsity (103 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/SE/regtest-2-1 (101 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641257212 OK ( 8.10 sec) Si_bulk8-2.inp -31.297821641270637 OK ( 7.66 sec) Si_bulk8-3.inp -31.297821641283807 OK ( 7.63 sec) Si_bulk8-4.inp -31.297821641264555 OK ( 7.98 sec) Si_bulk8-5.inp -31.297821641500196 OK ( 7.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/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_11-25-20/tests/QS/regtest-admm-2 (104 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833344436 OK ( 7.70 sec) cu2cl6_m3_std.inp -169.43148291734664 OK ( 7.88 sec) cu2cl6_m1_clp6cud9.inp -183.98920658853876 OK ( 7.70 sec) cu2cl6_m3_clp6cud9.inp -183.76051966163888 OK ( 7.93 sec) o2.inp -31.67129696552587 OK ( 9.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-bs (94 of 224) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-double-hybrid-2 (105 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216396110 OK ( 3.47 sec) si8_broy_kry.inp -31.06534449847032 OK ( 5.02 sec) si8_broy_kry_r.inp -31.06537126804715 OK ( 10.48 sec) H2O-meta-mindisp.inp -0.171442928644E+02 OK ( 3.91 sec) H2O-meta-mindisp2.inp -0.171500041399E+02 OK ( 3.97 sec) si8_broy_lsd.inp -31.14863007675820 OK ( 5.76 sec) md-01.inp -0.116386167908E+01 OK ( 5.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-gpw-7 (97 of 224) done in 41.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 19.63 sec) JAC_us.inp -0.123302841454E+03 OK ( 18.99 sec) JAC_gen.inp -0.125331681881E+03 OK ( 19.50 sec) arginine.inp 0.109450724370E+00 OK ( 0.27 sec) arginine0.inp 0.115267385339E+00 OK ( 0.21 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.21 sec) water_reord.inp 0.183700943310E-02 OK ( 1.23 sec) phenobenz.inp 0.218738848257E+00 OK ( 0.35 sec) liquid.inp -0.857747949868E+02 OK ( 1.63 sec) wat125.inp -0.201482786158E+01 OK ( 0.52 sec) wat125_Tanneal.inp 125.767 OK ( 0.50 sec) wat125_Tanneal_restart.inp 443.013 OK ( 0.54 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 0.56 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.07 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.06 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.24 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 1.21 sec) acn-2.inp - OK ( 0.86 sec) H2OFe-5_75-2.inp - OK ( 0.53 sec) I3.inp 0.130398739829E+02 OK ( 0.18 sec) water_tip4p.inp -0.111390529409E-01 OK ( 0.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Fist/regtest-5 (82 of 224) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-dm-ls-scf-1 (107 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.01 sec) O2.inp -23.350344185743452 OK ( 2.79 sec) H2O-3.inp -23.374149178307931 OK ( 7.12 sec) N3-rp_colvar.inp -270.215634431173498 OK ( 10.71 sec) Periclase.inp -44.998481897024703 OK ( 2.56 sec) Periclase_2.inp -42.823082232496290 OK ( 6.19 sec) H2O-MNDO-KDSOd.inp -351.37908064005404 OK ( 2.28 sec) LM-KSDO.inp -5270.28169316245658 OK ( 4.94 sec) LM-KSDO-D.inp -5270.37710158073787 OK ( 7.08 sec) SiO2.inp -2190.75485621982853 OK ( 9.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/SE/regtest-3-2 (93 of 224) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/SE/regtest (106 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-admm-dm (108 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-ot-2 N3-1.inp -29.59821176173585 OK ( 0.35 sec) N3-2.inp -29.65932125328031 OK ( 1.54 sec) N3-3.inp -29.49104040840923 OK ( 2.43 sec) N3-4.inp -29.21393266866023 OK ( 2.33 sec) N3-5.inp -29.50636857430082 OK ( 4.42 sec) N3-6.inp -29.47155900890560 OK ( 2.22 sec) N3-7.inp -29.34245996458167 OK ( 2.72 sec) N3-8.inp -27.49588880552906 OK ( 1.80 sec) N3-9.inp -29.51855298325775 OK ( 1.47 sec) N3-10.inp -29.76885496571527 OK ( 1.13 sec) H2O-sic-ad-1.inp -16.09479367270069 OK ( 0.95 sec) H2O-sic-ad-2.inp -16.19211475612121 OK ( 0.84 sec) H-1.inp -0.48747822927140 OK ( 0.49 sec) H-2.inp -0.48747588716604 OK ( 0.32 sec) H2O-1.inp -15.42239209734336 OK ( 0.29 sec) H2O.inp -17.16150637178085 OK ( 1.32 sec) H2O-dist-1.inp -34.28553811387585 OK ( 0.76 sec) H2O-dist-2.inp -34.28553811387584 OK ( 0.75 sec) H2O-dist-3.inp -34.28553811387586 OK ( 0.92 sec) H2O-dist-4.inp -34.28553811387584 OK ( 0.81 sec) H2O-dist-8.inp -33.47012389900128 OK ( 0.53 sec) H2_trip.inp -0.71619563505473 OK ( 0.85 sec) C-sic-1.inp -5.25260234791279 OK ( 1.74 sec) C-sic-2.inp -5.28420620593519 OK ( 0.98 sec) C_ot.inp -5.33746454516253 OK ( 0.78 sec) C_fermi.inp -5.34109284627943 OK ( 0.72 sec) Al_fermi.inp -8.17296838750618 OK ( 1.98 sec) H2O-plan-2.inp - OK ( 1.89 sec) H2O-plan-3.inp - OK ( 16.97 sec) H2O-broy.inp -15.92280592861537 OK ( 0.49 sec) H2O-dist-17.inp -33.47012389900128 OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-ot-2 (84 of 224) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-md-extrap (109 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 0.70 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 2.61 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 2.44 sec) o2-gapw-uks-1.inp 0.754417E+03 OK ( 7.03 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 0.76 sec) c2h2_list-1.inp 0.287950E+03 OK ( 3.73 sec) no_list-1.inp 0.105739E+04 OK ( 4.24 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 5.02 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 6.78 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 2.94 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 1.85 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 2.34 sec) o2-gapw-uks-restart-1.inp 0.754417E+03 OK ( 6.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/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_11-25-20/tests/QS/regtest-double-hybrid-3 (110 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 2.39 sec) MC_QS_restart.inp -51.34909000 OK ( 2.84 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 1.11 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 1.13 sec) GEMC_swap_box1.inp 0.55872200 OK ( 3.87 sec) canonical.inp 0.55333815 OK ( 0.19 sec) canonical_bias.inp 0.38566238 OK ( 0.50 sec) virial.inp -.723498E+03 OK ( 0.51 sec) hmc.inp -2.49775342 OK ( 19.61 sec) MC_QS_cluster.inp -123.50714373337337 OK ( 40.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/MC/regtest (92 of 224) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-ps-implicit-2-3 (111 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-embed H2O_H2_pbe.inp -18.324584645472186 OK ( 13.88 sec) H2O_H2_pbe_mp2.inp -18.317851247003873 OK ( 19.52 sec) H2O_H2_pbe_rpa_restart.inp -18.361086670577983 OK ( 7.41 sec) H4_H8_pbe_pbe0_const_pot.inp -3.973429059178014 OK ( 66.53 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711924 OK ( 7.88 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558194 OK ( 7.83 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244876 OK ( 14.06 sec) H2O_H2_pbe_grid.inp -18.324651451135257 OK ( 13.72 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387298 OK ( 7.24 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378217 OK ( 6.57 sec) H_H_given_embed.inp -0.490806789474797 OK ( 2.62 sec) H2O_H2_pbe_baerends_uks.inp -18.324654528257010 OK ( 36.48 sec) H2O_H2_pbe_FAB.inp -18.382658543410336 OK ( 20.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-embed (58 of 224) done in 230.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-gpw-2-2 (112 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273358 OK ( 0.08 sec) c2h4.inp -311.78373390456750 OK ( 0.08 sec) ch2o.inp -475.58698781898664 OK ( 0.10 sec) ch4.inp -180.05471494670991 OK ( 0.09 sec) ch4-restart.inp -180.05471494670991 OK ( 0.03 sec) h2o.inp -348.56201315272017 OK ( 0.20 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.31 sec) h2op.inp -325.35457974557704 OK ( 0.08 sec) hcn.inp -346.49686119222838 OK ( 0.06 sec) hf.inp -499.98506659307856 OK ( 0.19 sec) nh4.inp -256.98965446201566 OK ( 0.12 sec) st.inp -2068.33296097919083 OK ( 0.64 sec) ch4-ot.inp -180.05385433112963 OK ( 0.22 sec) h2o_lsd-ot.inp -348.56201309940315 OK ( 3.87 sec) O-ROKS.inp -316.09951999999998 OK ( 0.04 sec) O2-ROKS.inp -641.56947944509795 OK ( 0.31 sec) NO2-ROKS.inp -746.41195758854053 OK ( 0.33 sec) hf_z.inp -499.28113628477740 OK ( 0.23 sec) h2o_meta.inp -0.127588615393E+02 OK ( 2.50 sec) H2O-PDDG.inp -327.87747718063770 OK ( 0.09 sec) b2h6_pm6.inp -191.26932146375535 OK ( 0.29 sec) ch2o_pm6.inp -440.23051289700749 OK ( 0.21 sec) hcn_pm6.inp -314.52868313880822 OK ( 0.22 sec) md.inp -233.396761017509334 OK ( 3.39 sec) O2-ROKS-PM6.inp -580.14588779285600 OK ( 0.33 sec) hcl.inp -279.22122951626687 OK ( 2.26 sec) hcl_ot.inp -279.22471953341136 OK ( 8.43 sec) hcl_z.inp -279.21403016786417 OK ( 2.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/SE/regtest-2-1 (101 of 224) done in 36.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596212970 OK ( 13.12 sec) hellium-pbe-4A.inp -4.96152027219927 OK ( 27.78 sec) hellium-pbe-5A.inp -4.96149931107889 OK ( 21.50 sec) ethylene-pbe-4A.inp -26.56120428551343 OK ( 15.79 sec) furane-pbe-4A.inp -80.83277822270708 OK ( 42.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-pod (81 of 224) done in 123.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 2.05 sec) dftd3_t5.inp -0.00012095226817 OK ( 1.78 sec) dftd3_t6.inp -84.2986351038 OK ( 3.94 sec) dftd3_t7.inp -84.2986244998 OK ( 3.84 sec) dftd3_t8.inp -0.00115782786021 OK ( 6.21 sec) dftd3_t9.inp -0.00115772641844 OK ( 2.57 sec) dftd3_t10.inp -0.00117296325816 OK ( 2.35 sec) dftd3_t11.inp -84.2986400085 OK ( 4.39 sec) dftd3_t12.inp -0.00117296325816 OK ( 2.48 sec) dftd3_t13.inp -0.00045037056834 OK ( 0.63 sec) dftd3_t14.inp -0.00022349123009 OK ( 0.76 sec) argon01.inp -85.04629442522658 OK ( 1.34 sec) argon02.inp -85.20827670474659 OK ( 1.46 sec) argon03.inp -84.84223598446214 OK ( 2.38 sec) argon04.inp -84.50690854765949 OK ( 1.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-dft-vdw-corr-2 (102 of 224) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-epr-1 (113 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587667 OK ( 1.08 sec) Ar-ref-2.inp -42.09263109461517 OK ( 1.25 sec) Ar-ref-3.inp -42.11488990470016 OK ( 8.65 sec) Ar-ref-4.inp -42.28547136845752 OK ( 12.41 sec) Ar-ref-5.inp -42.11488990470018 OK ( 3.73 sec) Ar-ref-6.inp -42.28547136845754 OK ( 6.07 sec) Ar-ref-7.inp -42.28547136845751 OK ( 4.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-sparsity (103 of 224) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-hybrid-3 (116 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.08 sec) H2OandI-dangchang.inp -0.264972264737E+01 OK ( 15.87 sec) deca_cg.inp -0.710872118265616 OK ( 0.40 sec) deca_sc.inp -0.252779471272460 OK ( 0.61 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.05 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.08 sec) nacl_cg.inp -160.303854183949881 OK ( 2.01 sec) nacl_sc.inp -160.303854183861347 OK ( 3.49 sec) quartz_cg.inp 0.110910625643E+02 OK ( 15.31 sec) quartz_sc.inp 0.110910625668E+02 OK ( 15.13 sec) flibe.inp -0.117512040363E+01 OK ( 0.15 sec) fli_small1.inp 1.310083443876858 OK ( 0.03 sec) fli_small2.inp -0.280532103030175 OK ( 0.04 sec) fli_small3.inp -0.204261021617205 OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Fist/regtest-pol (98 of 224) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Fist/regtest-3 (115 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Fist/regtest-excl-R (117 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Fist/regtest-4 (114 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/SE/regtest H2O-MNDO.inp -351.41062851273358 OK ( 0.06 sec) c2h4.inp -311.78373390456750 OK ( 0.05 sec) ch2o.inp -475.58698781898784 OK ( 0.12 sec) ch4.inp -180.05471494670991 OK ( 0.06 sec) ch4-restart.inp -180.05471494670991 OK ( 0.03 sec) h2o.inp -348.56201315272000 OK ( 0.15 sec) h2o_lsd.inp -348.56201315083564 OK ( 0.33 sec) h2op.inp -325.35457974557704 OK ( 0.14 sec) hcn.inp -346.49686119222838 OK ( 0.09 sec) hf.inp -499.98506659307861 OK ( 0.16 sec) nh4.inp -256.98965446201555 OK ( 0.31 sec) st.inp -2068.33296092632418 OK ( 0.89 sec) ch4-ot.inp -180.05385433112980 OK ( 0.41 sec) h2o_lsd-ot.inp -348.56201309940354 OK ( 4.92 sec) O-ROKS.inp -316.09951999999998 OK ( 0.06 sec) O2-ROKS.inp -641.56947944509670 OK ( 0.40 sec) NO2-ROKS.inp -746.41195754911757 OK ( 0.39 sec) c2h4_rm1.inp -306.76506723638983 OK ( 0.09 sec) h2op_2.inp -329.25843416312529 OK ( 0.61 sec) h2po4.inp -2630.34613336731400 OK ( 3.26 sec) geom.inp -5484.98115383717595 OK ( 5.58 sec) b2h6_pm6.inp -191.26932146375574 OK ( 0.45 sec) ch2o_pm6.inp -440.23051289700857 OK ( 0.25 sec) hcn_pm6.inp -314.52868313880725 OK ( 0.17 sec) H2O-MNDOD.inp -351.41062850631897 OK ( 0.31 sec) hcl.inp -277.98253318495529 OK ( 0.07 sec) brcl.inp -421.70439235613446 OK ( 0.19 sec) sih_x.inp -96.26092844300443 OK ( 0.08 sec) sih_y.inp -96.26092844300446 OK ( 0.07 sec) tio.inp -349.24954119989445 OK ( 0.08 sec) tio_noheader.inp -349.24954119989445 OK ( 0.09 sec) H2O-MNDO-si.inp -351.41062850810101 OK ( 0.07 sec) H2O-MNDO-si-nc.inp -351.41062851273358 OK ( 0.08 sec) h2o_gks.inp -312.50238362395925 OK ( 0.14 sec) h2o_gks_p.inp -312.50255232278306 OK ( 1.02 sec) h2o_gks_e.inp -312.28506268669122 OK ( 1.02 sec) ice-ewald-mol.inp -2502.02061965270059 OK ( 0.70 sec) ice-ewald-nomol.inp -2502.02061965270059 OK ( 0.53 sec) ice-ewald-r_cut.inp -2502.01852258319195 OK ( 0.53 sec) dimer_atprop.inp -697.08211512092259 OK ( 0.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/SE/regtest (106 of 224) done in 37.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 1.47 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 1.23 sec) JAC_distr.inp -0.123353543684E+03 OK ( 20.59 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.42 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.15 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 1.15 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.57 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 2.06 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.62 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.19 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.14 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 0.56 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 0.53 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 0.53 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 1.23 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 1.17 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 1.30 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 1.34 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 1.23 sec) cubane_15.inp 0.1143720633 OK ( 0.55 sec) cubane_0.inp 0.1143720633 OK ( 0.64 sec) cf_genpot_debug.inp - OK ( 0.30 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 2.05 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 1.10 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.35 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.07 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.05 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.17 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.43 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.41 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.41 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.49 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Fist/regtest-6 (99 of 224) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Fist/regtest-excl-G (119 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055041152 OK ( 1.37 sec) H2-big-2.inp -27.808422055528290 OK ( 1.31 sec) H2-big-3.inp -27.808586398678838 OK ( 1.37 sec) H2-big-4.inp -27.808505168773831 OK ( 1.45 sec) H2-big-5.inp -18.233645147453615 OK ( 0.72 sec) H2-big-6.inp -18.233645147453615 OK ( 0.67 sec) H2-big-7.inp -27.808422055041152 OK ( 2.77 sec) H2-big-8.inp -27.808422055041159 OK ( 2.64 sec) H2-big-9.inp -27.808395635731475 OK ( 1.50 sec) H2-big-10.inp -27.861568681541343 OK ( 5.46 sec) H2-big-11.inp -27.861590497212951 OK ( 11.76 sec) H2-big-12.inp -27.808422055041152 OK ( 1.35 sec) H2O-32-se-ls-2.inp -91.844809918019422 OK ( 1.28 sec) H2-big-nimages.inp -27.808422055041159 OK ( 1.39 sec) H2O-32-dftb-ls-2.inp -32.574187310759356 OK ( 0.26 sec) H2O-32-dftb-ls-2-2.inp -32.566467831901441 OK ( 0.84 sec) H2O-32-dftb-ls-3.inp -65.156508574688957 OK ( 0.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-dm-ls-scf-1 (107 of 224) done in 42.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246289280 OK ( 6.61 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080372850 OK ( 7.71 sec) CH3-BP-CAUCHY.inp -7.36936246289279 OK ( 7.10 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080372850 OK ( 9.09 sec) CH4-BP-MO_DIAG.inp -8.07859057522423 OK ( 4.70 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522423 OK ( 4.62 sec) CH4-BP-NONE.inp -8.07630758920123 OK ( 4.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-admm-2 (104 of 224) done in 47.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797546 OK ( 7.83 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672461 OK ( 8.76 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209011 OK ( 11.10 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230253 OK ( 2.00 sec) Ar_neumann.inp -21.07453252008566 OK ( 25.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-ps-implicit-1-2 (100 of 224) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-lrigpw (121 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-lrigpw-2 (122 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/ATOM/regtest-2 (120 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QMMM/QS/regtest-3 (118 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-md-extrap extrap-1.inp -34.29743948288447 OK ( 1.63 sec) extrap-2.inp -34.29743973262728 OK ( 1.79 sec) extrap-3.inp -34.29743973259222 OK ( 1.33 sec) extrap-4.inp -23.96820372058749 OK ( 1.96 sec) extrap-5.inp -34.29743973259222 OK ( 1.76 sec) extrap-6.inp -34.29743996643140 OK ( 1.33 sec) extrap-7.inp -24.76644638274722 OK ( 1.56 sec) extrap-8.inp -34.29743818524955 OK ( 1.51 sec) extrap-9.inp -34.29743969070998 OK ( 2.43 sec) extrap-10.inp -34.29743973259222 OK ( 1.74 sec) extrap-1-far.inp -34.03789137521023 OK ( 1.60 sec) extrap-2-far.inp -34.03789135561566 OK ( 1.53 sec) extrap-3-far.inp -34.03789135566731 OK ( 1.15 sec) extrap-4-far.inp -34.03789135565747 OK ( 1.20 sec) extrap-5-far.inp -34.03789135566731 OK ( 1.17 sec) extrap-6-far.inp -34.03789123925031 OK ( 1.52 sec) extrap-7-far.inp -34.03789133026788 OK ( 1.53 sec) extrap-8-far.inp -34.03789135566646 OK ( 1.20 sec) extrap-9-far.inp -34.03789156693589 OK ( 1.56 sec) extrap-10-far.inp -34.03789135566732 OK ( 1.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-md-extrap (109 of 224) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-admm-3 (123 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.407240364456229 OK ( 23.15 sec) H2O_DSD-BLYP.inp -76.445481876244088 OK ( 24.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-double-hybrid-2 (105 of 224) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-gw-cubic (124 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245524882 OK ( 7.75 sec) CH3-BP-NONE_DM.inp -7.36784986949242 OK ( 7.38 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787150447 OK ( 8.95 sec) CH4-BP-NONE_DM.inp -8.07630758920142 OK ( 4.63 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364430 OK ( 4.75 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448824587 OK ( 4.01 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554813 OK ( 5.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-admm-dm (108 of 224) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-double-hybrid-1 (125 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.418589977568658 OK ( 17.25 sec) CH3_B2PLYP_allelec.inp -39.776989558289067 OK ( 23.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-double-hybrid-3 (110 of 224) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-mp2-4 (126 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674841392 OK ( 4.85 sec) H2O-meta.inp -17.16168353864566 OK ( 4.03 sec) H2O-meta_res0.inp -17.16173774136354 OK ( 1.58 sec) H2O-meta_res1.inp -17.16200759021189 OK ( 1.02 sec) H2O-meta_res2.inp -17.16019189138902 OK ( 2.25 sec) H2O-meta_res3.inp -17.16211383661781 OK ( 2.45 sec) H2O-tpss.inp -34.47564039699694 OK ( 1.65 sec) H2O-tpss_new.inp -34.47564039699694 OK ( 1.57 sec) farming.inp - OK ( 4.97 sec) H2O-meta_coord.inp -0.171568202244E+02 OK ( 3.99 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 2.31 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 2.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-gpw-2-2 (112 of 224) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-sym-3 (127 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296428 OK ( 0.16 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 ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.16 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.14 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.17 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 ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.18 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.18 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 ( 0.19 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 ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Fist/regtest-excl-R (117 of 224) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-gpw-6-4 (128 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.12 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 0.47 sec) nh3-meta-ref.inp - OK ( 0.22 sec) nh3-meta-ref2.inp - OK ( 0.09 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 0.56 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 0.55 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 0.55 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 0.49 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 0.50 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 0.58 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 1.00 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.06 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.18 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.19 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.16 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.21 sec) H2O-restraint_3x3.inp 0.769155421055E-03 OK ( 0.07 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.19 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.20 sec) loop.inp -0.110975214201E+01 OK ( 0.39 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.11 sec) cyhex.inp 0.334467445119E-01 OK ( 0.13 sec) cycbut.inp 0.146699955633E+00 OK ( 0.16 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.07 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.07 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.09 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.08 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.07 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 ( 0.08 sec) acn_respa.inp -0.161228239673E+00 OK ( 0.94 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.18 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.38 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.19 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.18 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.18 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 0.53 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 0.58 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.16 sec) H2O-restraint_2r.inp 0.232271778519E-03 OK ( 0.11 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 0.56 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 0.65 sec) nh3-meta-walks_1r.inp 0.955868401521E-02 OK ( 0.65 sec) nh3-meta-walks_2r.inp 0.146633526480E-01 OK ( 0.50 sec) H2O-meta-combine.inp 0.106173888277E-02 OK ( 0.13 sec) lewis.inp -25.423499443424980 OK ( 0.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Fist/regtest-4 (114 of 224) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/LIBTEST (129 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134796 OK ( 24.06 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400041278 OK ( 14.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-ps-implicit-2-3 (111 of 224) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Fist/regtest-5-vib (130 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.15 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 ( 0.17 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 ( 0.18 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.17 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 ( 0.18 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.18 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 ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.18 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 ( 0.27 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.17 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 ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.16 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.18 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 ( 0.17 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 ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.16 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Fist/regtest-excl-G (119 of 224) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-hfx-stress (131 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.19 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.34 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.20 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.65 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.24 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.31 sec) al2o3.inp -0.281494799779E+03 OK ( 0.77 sec) al2o3-res.inp -0.281518554272E+03 OK ( 2.54 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.36 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.31 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.38 sec) nh3_dist_npt.inp -0.612567549412E+00 OK ( 0.50 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.17 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.19 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.21 sec) cu_eam_3.inp -0.089118611086518 OK ( 2.58 sec) NaCl.inp -0.754271873807E+02 OK ( 0.54 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.49 sec) water_2_TS.inp -0.0007023080 OK ( 3.24 sec) water_2_TS_CG.inp -0.0034700359 OK ( 6.92 sec) argon.inp -0.0001787063 OK ( 2.43 sec) 2d_pot.inp -0.3565450054 OK ( 0.04 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.36 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.36 sec) ace_ala_nme-amber.inp -0.1257394724 OK ( 0.39 sec) agpt.inp -0.292077327941E+01 OK ( 0.51 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.11 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.04 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.04 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Fist/regtest-3 (115 of 224) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-admm-1 (132 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.24 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 ( 0.03 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 ( 0.07 sec) F_2.inp -24.171954774816 OK ( 0.06 sec) F_3.inp -24.171954774816 OK ( 0.08 sec) F_4.inp -23.517790822115 OK ( 0.08 sec) F_5.inp -23.437623684262 OK ( 0.05 sec) U.inp -25598.253318868927 OK ( 5.58 sec) Ru.inp -15.9518066199 OK ( 2.60 sec) Ru_basis.inp -15.951806619855 OK ( 0.05 sec) Ru_conf.inp -15.9897774741 OK ( 3.67 sec) atom_1.inp -0.462506882641 OK ( 0.06 sec) atom_2.inp -0.356859139125 OK ( 0.06 sec) atom_3.inp -0.462506882641 OK ( 0.06 sec) atom_4.inp -0.146531730136 OK ( 0.07 sec) atom_5.inp -0.462506882641 OK ( 0.06 sec) atom_c1.inp -0.460470116001 OK ( 0.03 sec) atom_c2.inp -0.348633649362 OK ( 0.04 sec) atom_c3.inp -0.460470116001 OK ( 0.04 sec) atom_c4.inp -0.038182392054 OK ( 0.03 sec) atom_c5.inp -0.460470116001 OK ( 0.04 sec) slater_0.inp -2.847630187388 OK ( 0.01 sec) slater_1.inp -526.292493965898 OK ( 0.02 sec) slater_2.inp -24.243036046117 OK ( 0.28 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 ( 0.03 sec) slater_6.inp 3762956.0607747030 OK ( 0.12 sec) slater_7.inp -2.8616551247 OK ( 0.71 sec) slater_8.inp -0.1875976021 OK ( 0.05 sec) slater_9.inp -525.7615443522 OK ( 0.25 sec) slater_10.inp -2.841058209720 OK ( 0.01 sec) Hg.inp -19601.624766751265 OK ( 2.71 sec) C.inp -37.799871796427 OK ( 0.24 sec) C_ADMM.inp -37.758721798834 OK ( 0.25 sec) C_tpss.inp -37.801438870459 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/ATOM/regtest-2 (120 of 224) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-sym-4 (133 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 6.86 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 8.62 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 8.03 sec) NO2-EPR-keys-1.inp -0.137161E-02 OK ( 6.24 sec) H2Om.inp -75.90112324269232 OK ( 6.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-epr-1 (113 of 224) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-sym-2 (134 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223440 OK ( 6.43 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401852 OK ( 3.11 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312668 OK ( 3.04 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702202 OK ( 7.01 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245475275 OK ( 2.51 sec) Li-hybrid-MCY3.inp -7.46323602712924 OK ( 10.59 sec) Ne-hybrid-MCY3.inp -128.86159937470399 OK ( 3.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-hybrid-3 (116 of 224) done in 39.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166135154 OK ( 0.64 sec) C4H10-qmmm-gauss-1.inp -27.99615935895866 OK ( 0.47 sec) C4H10-qmmm-gauss-2.inp -14.5644203759 OK ( 0.60 sec) C4H10-qmmm-gauss-3.inp -16.28646466218863 OK ( 1.09 sec) C4H10-qmmm-gauss-4.inp -14.20640099629951 OK ( 1.01 sec) C4H10-qmmm-gauss-5.inp -14.20640099629949 OK ( 1.14 sec) C4H10-qmmm-gauss-6.inp -14.20640099629963 OK ( 1.22 sec) C4H10-qmmm-gauss-7.inp -14.93841856898780 OK ( 1.43 sec) C4H10-qmmm-gauss-9.inp -14.5593809075 OK ( 0.61 sec) C4H10-qmmm-gauss-10.inp -58.7819435512 OK ( 0.71 sec) C4H10-qmmm-gauss-11.inp -69.4186451941 OK ( 1.57 sec) C11H24-qmmm-gauss-0.inp -27.4305594837 OK ( 1.56 sec) sio2-qmmm-gauss-1.inp -487.25602647620713 OK ( 1.55 sec) sio2-qmmm-gauss-2.inp -487.31898447629749 OK ( 1.51 sec) sio2-qmmm-gauss-3.inp -488.02714101493734 OK ( 1.03 sec) constr.inp -28.2314151412 OK ( 2.80 sec) C4H10-qmmm-gauss-12.inp -14.20640099629961 OK ( 1.11 sec) constr_hb_mm.inp -30.72831524242597 OK ( 2.02 sec) constr_hb_qm.inp -30.55019251857211 OK ( 1.98 sec) water_3_dist.inp -0.171314409831E+02 OK ( 0.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QMMM/QS/regtest-3 (118 of 224) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-sym-5 (136 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-gapw-3 (135 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.05 sec) c_27_CdSb.inp - OK ( 0.04 sec) c_27_Cementite.inp - OK ( 0.10 sec) c_27_CNCl.inp - OK ( 0.06 sec) c_27_Co2Si.inp - OK ( 0.08 sec) c_27_CrB.inp - OK ( 0.04 sec) c_27_Cu3Sb.inp - OK ( 0.05 sec) c_27_CuSbS2.inp - OK ( 0.07 sec) c_27_CuTe.inp - OK ( 0.04 sec) c_27_Fe2C.inp - OK ( 0.05 sec) c_27_FeB.inp - OK ( 0.05 sec) c_27_FeS2.inp - OK ( 0.06 sec) c_27_Ga3Pt5.inp - OK ( 0.06 sec) c_27_GeS.inp - OK ( 0.04 sec) c_27_gPu.inp - OK ( 0.03 sec) c_27_HgCl2.inp - OK ( 0.05 sec) c_27_I2.inp - OK ( 0.03 sec) c_27_KCNS.inp - OK ( 0.07 sec) c_27_MgB2C2.inp - OK ( 0.14 sec) c_27_MgB4.inp - OK ( 0.10 sec) c_27_MnP.inp - OK ( 0.06 sec) c_27_MoPt2.inp - OK ( 0.05 sec) c_27_PbCl2.inp - OK ( 0.06 sec) c_27_PtSn4.inp - OK ( 0.05 sec) c_27_ReSi2.inp - OK ( 0.06 sec) c_27_Sb2O3.inp - OK ( 0.12 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 ( 0.05 sec) c_27_TiO2.inp - OK ( 0.10 sec) c_27_TiS2.inp - OK ( 0.05 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 ( 0.07 sec) c_28_CoU.inp - OK ( 0.06 sec) c_28_CuPt.inp - OK ( 0.05 sec) c_28_Ga4Ni.inp - OK ( 0.08 sec) c_28_NH3.inp - OK ( 0.09 sec) c_28_NiSSb.inp - OK ( 0.08 sec) c_29_Al12W.inp - OK ( 0.09 sec) c_29_aN2.inp - OK ( 0.03 sec) c_29_BC8.inp - OK ( 0.04 sec) c_29_bixbyite.inp - OK ( 0.22 sec) c_29_SC16.inp - OK ( 0.08 sec) c_29_skutterudite.inp - OK ( 0.09 sec) c_2_aPu.inp - OK ( 0.08 sec) c_2_Cf.inp - OK ( 0.04 sec) c_2_P2I4.inp - OK ( 0.02 sec) c_31_aMn.inp - OK ( 0.14 sec) c_31_AsCu3S4.inp - OK ( 0.08 sec) c_31_C3Pu2.inp - OK ( 0.09 sec) c_31_cl16.inp - OK ( 0.05 sec) c_31_Cu5Zn8.inp - OK ( 0.12 sec) c_31_Fe4C.inp - OK ( 0.05 sec) c_31_MgAgAs.inp - OK ( 0.09 sec) c_31_MgSnCu4.inp - OK ( 0.09 sec) c_31_SiF4.inp - OK ( 0.04 sec) c_31_sulvanite.inp - OK ( 0.08 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 ( 0.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-sym-3 (127 of 224) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-ri-laplace-mp2 (137 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198120 OK ( 4.51 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522423 OK ( 4.59 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105474 OK ( 5.03 sec) CH4-BP-CAUCHY.inp -8.07859057522423 OK ( 4.03 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105474 OK ( 4.69 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554813 OK ( 5.02 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003351063 OK ( 5.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-admm-3 (123 of 224) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-sym-1 (138 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155212707580151 OK ( 13.62 sec) H2O_B2PLYP.inp -76.418606876210774 OK ( 25.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-double-hybrid-1 (125 of 224) done in 41.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664195 OK ( 1.63 sec) c8_broy.inp -43.77621008751652 OK ( 1.59 sec) c8_broy_gop.inp -44.22132785405803 OK ( 3.20 sec) c8_broy_gapw.inp -41.31719460954847 OK ( 2.93 sec) c8_broy_gapw_gop.inp -41.82739236902279 OK ( 6.38 sec) Ne_nlcc_md.inp -70.15254024270203 OK ( 4.70 sec) c8_broy_elpa.inp -43.77621008751462 OK ( 1.67 sec) Ne_GAPW_nlcc_md.inp -70.17028025545555 OK ( 4.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/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_11-25-20/tests/QS/regtest-cdft-4-3 (139 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.10 sec) c_17_rutile.inp - OK ( 0.07 sec) c_17_sCrFe.inp - OK ( 0.24 sec) c_17_SeTl.inp - OK ( 0.06 sec) c_17_Si2U3.inp - OK ( 0.04 sec) c_17_SiU3.inp - OK ( 0.05 sec) c_17_TCC.inp - OK ( 0.04 sec) c_17_ThH2.inp - OK ( 0.04 sec) c_17_V4Zn5.inp - OK ( 0.08 sec) c_17_zircon.inp - OK ( 0.09 sec) c_1_AsKSe2.inp - OK ( 0.07 sec) c_1_FeS2.inp - OK ( 0.07 sec) c_21_bainite.inp - OK ( 0.06 sec) c_21_bquartz.inp - OK ( 0.05 sec) c_21_CrSi2.inp - OK ( 0.06 sec) c_21_Mg2Ni.inp - OK ( 0.06 sec) c_22_Al5C3N.inp - OK ( 0.10 sec) c_22_bgraphite.inp - OK ( 0.04 sec) c_22_BN.inp - OK ( 0.12 sec) c_22_moissanite4.inp - OK ( 0.05 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 ( 0.17 sec) c_23_KAgCN2.inp - OK ( 0.13 sec) c_24_aLa.inp - OK ( 0.03 sec) c_24_AlB4Mg.inp - OK ( 0.07 sec) c_24_AlCCr2.inp - OK ( 0.06 sec) c_24_AlN3Ti4.inp - OK ( 0.12 sec) c_24_AsTi.inp - OK ( 0.05 sec) c_24_BNk.inp - OK ( 0.05 sec) c_24_CaCu5.inp - OK ( 0.05 sec) c_24_CaIn2.inp - OK ( 0.03 sec) c_24_CMo.inp - OK ( 0.08 sec) c_24_CoSn.inp - OK ( 0.05 sec) c_24_Ctb.inp - OK ( 0.06 sec) c_24_Cu2Te.inp - OK ( 0.04 sec) c_24_CuS.inp - OK ( 0.07 sec) c_24_graphite.inp - OK ( 0.04 sec) c_24_hcpA3.inp - OK ( 0.02 sec) c_24_idealo.inp - OK ( 0.04 sec) c_24_InNi2.inp - OK ( 0.05 sec) c_24_lavesC14.inp - OK ( 0.06 sec) c_24_lavesC36.inp - OK ( 0.11 sec) c_24_Li3N.inp - OK ( 0.05 sec) c_24_LiBC.inp - OK ( 0.08 sec) c_24_londsalite.inp - OK ( 0.05 sec) c_24_MoS2.inp - OK ( 0.05 sec) c_24_Na3As.inp - OK ( 0.05 sec) c_24_Ni3Sn.inp - OK ( 0.05 sec) c_24_NiAs.inp - OK ( 0.05 sec) c_24_sHex.inp - OK ( 0.04 sec) c_24_tridymite.inp - OK ( 0.06 sec) c_24_W2B5.inp - OK ( 0.11 sec) c_25_AgAuSe.inp - OK ( 0.06 sec) c_25_AlPS4.inp - OK ( 0.08 sec) c_25_BaS3.inp - OK ( 0.06 sec) c_27_aIrV.inp - OK ( 0.05 sec) c_27_aNp.inp - OK ( 0.05 sec) c_27_aS.inp - OK ( 0.11 sec) c_27_aU.inp - OK ( 0.03 sec) c_27_bP.inp - OK ( 0.03 sec) c_27_C3Cr7.inp - OK ( 0.22 sec) c_27_CaCl2.inp - OK ( 0.05 sec) c_27_CaTiO3.inp - OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-sym-2 (134 of 224) done in 19.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.05 sec) c_8_Fe2P.inp - OK ( 0.06 sec) c_8_gSe.inp - OK ( 0.03 sec) c_8_Ni3S2.inp - OK ( 0.05 sec) c_9_LiNbO3.inp - OK ( 0.07 sec) c_9_moissanite.inp - OK ( 0.09 sec) c_9_NiS.inp - OK ( 0.04 sec) c_s24_CrCl3.inp - OK ( 0.09 sec) G_C1.inp - OK ( 0.02 sec) G_C2h.inp - OK ( 0.02 sec) G_C2.inp - OK ( 0.02 sec) G_C2v.inp - OK ( 0.02 sec) G_C3h.inp - OK ( 0.06 sec) G_C3.inp - OK ( 0.02 sec) G_C3v.inp - OK ( 0.02 sec) G_C4h.inp - OK ( 0.04 sec) G_C4.inp - OK ( 0.02 sec) G_C4v.inp - OK ( 0.02 sec) G_C5h.inp - OK ( 0.03 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 ( 0.03 sec) G_C7h.inp - OK ( 0.03 sec) G_C7.inp - OK ( 0.02 sec) G_C7v.inp - OK ( 0.02 sec) G_C8h.inp - OK ( 0.02 sec) G_C8.inp - OK ( 0.02 sec) G_C8v.inp - OK ( 0.02 sec) G_Ci.inp - OK ( 0.03 sec) G_Cinfv.inp - OK ( 0.02 sec) G_Cs.inp - OK ( 0.02 sec) G_D2d.inp - OK ( 0.03 sec) G_D2h.inp - OK ( 0.04 sec) G_D2.inp - OK ( 0.02 sec) G_D3d.inp - OK ( 0.02 sec) G_D3h.inp - OK ( 0.02 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 ( 0.04 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 ( 0.01 sec) G_D6.inp - OK ( 0.02 sec) G_D7d.inp - OK ( 0.02 sec) G_D7h.inp - OK ( 0.02 sec) G_D7.inp - OK ( 0.02 sec) G_D8d.inp - OK ( 0.02 sec) G_D8h.inp - OK ( 0.02 sec) G_D8.inp - OK ( 0.02 sec) G_Dinfh.inp - OK ( 0.03 sec) G_Ih.inp - OK ( 0.02 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 ( 0.02 sec) G_Th.inp - OK ( 0.02 sec) G_T.inp - OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-sym-5 (136 of 224) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Fist/regtest-1-2 (140 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Fist/regtest-1-3 (141 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-cdft-diag (142 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-gw-cubic G0W0_H2O_PBE0.inp 16.66 OK ( 9.42 sec) G0W0_H2O_PBE_periodic.inp 15.50 OK ( 22.57 sec) G0W0_OH_PBE.inp 11.65 OK ( 10.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-gw-cubic (124 of 224) done in 44.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.11 sec) wat_freq_norot.inp 1736.710173 OK ( 0.11 sec) wat_freq_freeze.inp -37.593284 OK ( 0.09 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 ( 0.40 sec) N3dye_geoopt.inp 0.5616272352 OK ( 14.38 sec) N3dye_vib_bfgs.inp 1503.828106 OK ( 3.40 sec) N3dye_vib_bfgs2.inp 1721.151829 OK ( 1.25 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.36 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.17 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.31 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 1.24 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Fist/regtest-5-vib (130 of 224) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-rtp-2 (143 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-gpw-6-3 (144 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557463591 OK ( 10.18 sec) H2O_ADMM_MP2.inp -17.275288074995959 OK ( 25.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-mp2-4 (126 of 224) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Fist/regtest-15 (145 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/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 ( 0.15 sec) c_32_Ca33Ge.inp - OK ( 0.15 sec) c_32_Ca7Ge.inp - OK ( 0.26 sec) c_32_causterite.inp - OK ( 0.18 sec) c_32_cferrite.inp - OK ( 0.59 sec) c_32_Cr23C6.inp - OK ( 0.51 sec) c_32_Cr3Si.inp - OK ( 0.07 sec) c_32_CsCl.inp - OK ( 0.05 sec) c_32_Cu2Mg.inp - OK ( 0.16 sec) c_32_Cu3Au.inp - OK ( 0.06 sec) c_32_diamond.inp - OK ( 0.11 sec) c_32_F3W3C.inp - OK ( 0.34 sec) c_32_fcc.inp - OK ( 0.12 sec) c_32_ferrite.inp - OK ( 0.16 sec) c_32_fluorite.inp - OK ( 0.21 sec) c_32_Ga4Ni3.inp - OK ( 0.34 sec) c_32_hausterite.inp - OK ( 0.17 sec) c_32_Heusler.inp - OK ( 0.31 sec) c_32_hferrite16.inp - OK ( 0.19 sec) c_32_hferrite54.inp - OK ( 0.23 sec) c_32_La2O3.inp - OK ( 0.09 sec) c_32_NaCl.inp - OK ( 0.22 sec) c_32_NbO.inp - OK ( 0.07 sec) c_32_NiTi2.inp - OK ( 0.22 sec) c_32_Pt3O4.inp - OK ( 0.09 sec) c_32_Sb2Tl7.inp - OK ( 0.14 sec) c_32_Si34.inp - OK ( 0.24 sec) c_32_Si46.inp - OK ( 0.22 sec) c_32_spinel.inp - OK ( 0.26 sec) c_32_UB12.inp - OK ( 0.20 sec) c_3_Te.inp - OK ( 0.02 sec) c_4_PbZrO3.inp - OK ( 0.05 sec) c_5_AgAuTe4.inp - OK ( 0.09 sec) c_5_AlCl3.inp - OK ( 0.05 sec) c_5_AsCu3S4.inp - OK ( 0.09 sec) c_5_aSe.inp - OK ( 0.14 sec) c_5_AsGa.inp - OK ( 0.04 sec) c_5_AsK3S4.inp - OK ( 0.14 sec) c_5_Au5Mn2.inp - OK ( 0.05 sec) c_5_AuTe2.inp - OK ( 0.08 sec) c_5_B2Pd5.inp - OK ( 0.08 sec) c_5_bSe.inp - OK ( 0.07 sec) c_5_CdTe.inp - OK ( 0.03 sec) c_5_CeNiC2.inp - OK ( 0.04 sec) c_5_CuO.inp - OK ( 0.05 sec) c_5_FeCaSi2O6.inp - OK ( 0.13 sec) c_5_GeS2.inp - OK ( 0.06 sec) c_5_HgBr2.inp - OK ( 0.04 sec) c_5_KClO3.inp - OK ( 0.06 sec) c_5_NiTi.inp - OK ( 0.05 sec) c_5_O2.inp - OK ( 0.03 sec) c_5_P84.inp - OK ( 0.42 sec) c_5_PdSn2.inp - OK ( 0.06 sec) c_5_Pu.inp - OK ( 0.06 sec) c_5_ZrO2.inp - OK ( 0.07 sec) c_7_AgZn.inp - OK ( 0.05 sec) c_7_BiI3.inp - OK ( 0.04 sec) c_7_cubane.inp - OK ( 0.09 sec) c_7_FeTiO3.inp - OK ( 0.08 sec) c_7_PdAl.inp - OK ( 0.14 sec) c_8_AlF3.inp - OK ( 0.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-sym-4 (133 of 224) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-hybrid-2 (146 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.09 sec) c_10_Al3Ni2.inp - OK ( 0.05 sec) c_10_aSm.inp - OK ( 0.03 sec) c_10_BaPtSb.inp - OK ( 0.05 sec) c_10_bB.inp - OK ( 0.77 sec) c_10_Bi2Te3.inp - OK ( 0.04 sec) c_10_bO2.inp - OK ( 0.03 sec) c_10_CaC6.inp - OK ( 0.04 sec) c_10_caswellsiverite.inp - OK ( 0.07 sec) c_10_Fe7W6.inp - OK ( 0.08 sec) c_10_H3Ho.inp - OK ( 0.14 sec) c_10_hgraphite.inp - OK ( 0.04 sec) c_10_LiNbO3.inp - OK ( 0.08 sec) c_10_Mo2B5.inp - OK ( 0.08 sec) c_10_omega.inp - OK ( 0.03 sec) c_10_WC.inp - OK ( 0.04 sec) c_12_Al2CdS4.inp - OK ( 0.08 sec) c_12_BPO4.inp - OK ( 0.07 sec) c_13_MoNi4.inp - OK ( 0.05 sec) c_13_PdS.inp - OK ( 0.07 sec) c_13_Te4Ti5.inp - OK ( 0.05 sec) c_14_cristaobalite.inp - OK ( 0.06 sec) c_14_keatite.inp - OK ( 0.14 sec) c_14_ST12.inp - OK ( 0.08 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 ( 0.06 sec) c_17_Al2Cu.inp - OK ( 0.04 sec) c_17_Al3Ti.inp - OK ( 0.05 sec) c_17_Al3Zr.inp - OK ( 0.07 sec) c_17_Al4Ba.inp - OK ( 0.04 sec) c_17_anatase.inp - OK ( 0.05 sec) c_17_aPa.inp - OK ( 0.03 sec) c_17_AsCuSiZr.inp - OK ( 0.09 sec) c_17_AuCu.inp - OK ( 0.04 sec) c_17_B50.inp - OK ( 0.30 sec) c_17_bBeO.inp - OK ( 0.07 sec) c_17_BCT5Si.inp - OK ( 0.03 sec) c_17_bNp.inp - OK ( 0.04 sec) c_17_bSn.inp - OK ( 0.03 sec) c_17_bU.inp - OK ( 0.06 sec) c_17_Cu2Sb.inp - OK ( 0.05 sec) c_17_CuTi3.inp - OK ( 0.05 sec) c_17_Ga2Hf.inp - OK ( 0.06 sec) c_17_gCuTi.inp - OK ( 0.04 sec) c_17_HoCoGa5.inp - OK ( 0.07 sec) c_17_In2S3.inp - OK ( 0.11 sec) c_17_In.inp - OK ( 0.03 sec) c_17_Ir3Si.inp - OK ( 0.08 sec) c_17_Mn12Th.inp - OK ( 0.08 sec) c_17_Mn3O4.inp - OK ( 0.07 sec) c_17_MoB.inp - OK ( 0.07 sec) c_17_MoSi2.inp - OK ( 0.05 sec) c_17_N2.inp - OK ( 0.03 sec) c_17_NbNi8.inp - OK ( 0.07 sec) c_17_NbP.inp - OK ( 0.04 sec) c_17_PbO.inp - OK ( 0.03 sec) c_17_PPr4.inp - OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/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_11-25-20/tests/QS/regtest-dm-ls-scf-2 (147 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679E+00 OK ( 12.72 sec) ch3.inp 2.83902801E+01 OK ( 5.73 sec) ch4-admm.inp -7.10694864E+00 OK ( 10.76 sec) h2o.inp 1.26297507E+01 OK ( 3.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-hfx-stress (131 of 224) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-cdft-4-2 (148 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246289280 OK ( 6.28 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246289280 OK ( 6.54 sec) CH3-BP-NONE.inp -7.36784986949242 OK ( 7.08 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794174099 OK ( 7.68 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 6.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/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_11-25-20/tests/DFTB/regtest-nonscc (149 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731283686 OK ( 10.13 sec) H2_tz2p_lri_diag.inp -1.05776908391381 OK ( 3.52 sec) H2_tz2p_lri_ot.inp -1.10263848157476 OK ( 3.14 sec) O2_opt_lribas.inp 0.0001055025 OK ( 4.16 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 3.65 sec) O2_debug_ints.inp - OK ( 3.56 sec) H2O_lri_stress.inp -17.14960221353865 OK ( 2.23 sec) H2O_lri_inv_autoselect.inp -17.14529622380387 OK ( 1.50 sec) H2O_lri_shg.inp -10.25090613732853 OK ( 1.71 sec) H2O_lri_molopt.inp -17.16069005202292 OK ( 12.17 sec) H2O_lri_ppl.inp 0.00096169 OK ( 11.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-lrigpw (121 of 224) done in 61.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/LIBTEST test_01.inp - OK ( 5.61 sec) test_02.inp - OK ( 1.64 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 ( 12.09 sec) test_pw_05.inp - OK ( 0.01 sec) test_cp_fm_gemm_01.inp - OK ( 0.10 sec) test_cp_fm_gemm_02.inp - OK ( 0.13 sec) eig.inp - OK ( 0.01 sec) dbcsr_mm_blas.inp - OK ( 0.07 sec) dbcsr_multistack.inp - OK ( 0.26 sec) dbcsr_types.inp - OK ( 0.26 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.41 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.42 sec) dbcsr_blocks_03.inp 21561533688.640675 OK ( 0.32 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.35 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.32 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.20 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.20 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.22 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.20 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.25 sec) dbcsr_io_1.inp - OK ( 0.11 sec) dbcsr_order_N.inp 1910924.8949438259 OK ( 4.41 sec) test_eri_mme_accuracy.inp - OK ( 1.07 sec) test_eri_mme_performance.inp - OK ( 3.65 sec) test_minimax.inp - OK ( 0.77 sec) test_shg_integrals_01.inp - OK ( 1.78 sec) test_shg_integrals_02.inp - OK ( 0.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/LIBTEST (129 of 224) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Fist/regtest-2 (150 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/SE/regtest-4 (151 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-gapw-3 CO.inp -113.27555193628928 OK ( 3.26 sec) CO_xastpxhh.inp -103.60211898341250 OK ( 14.40 sec) CO_xastpval.inp -113.27555193676166 OK ( 0.72 sec) CO_xastpxhh_loclist.inp -89.94440284991398 OK ( 1.51 sec) CO_xes_core1homo0.inp -112.77416154443803 OK ( 3.98 sec) CO_xes_core0.5.inp -103.51266887220334 OK ( 7.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-gapw-3 (135 of 224) done in 35.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2148546512 OK ( 3.92 sec) si8_lsd_broy_wc_list.inp 992.1692766939 OK ( 3.96 sec) si8_lsd_broy_wc_list_rst.inp 991.9475503398 OK ( 4.02 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 3.96 sec) c8_kerker.inp -44.11857062837852 OK ( 0.95 sec) c8_pmix.inp -43.56688833744322 OK ( 0.88 sec) c8_pmix_gapw.inp -41.11266625407768 OK ( 1.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-gpw-6-3 (144 of 224) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QMMM/QS/regtest-shell-pol (153 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 0.96 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 1.59 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 1.05 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 0.99 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 0.92 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 1.07 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 0.67 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 1.02 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 0.50 sec) H2-rtp-efield.inp -0.82968796540245 OK ( 1.52 sec) H2-emd-efield.inp -0.894866854822E+00 OK ( 1.95 sec) H2-emd-efield-ramp.inp -0.886674608725E+00 OK ( 1.93 sec) H2-emd-efield-custom.inp -0.902238072010E+00 OK ( 1.94 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349550 OK ( 0.93 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701467979 OK ( 3.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/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_11-25-20/tests/QS/regtest-nmr-5 (152 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-stress (154 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.22 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.20 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.20 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.21 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.21 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.20 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.23 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.17 sec) fixed_points.inp 17.200199874623511 OK ( 0.01 sec) mtd_test0.inp -0.752844452879E-02 OK ( 3.78 sec) mtd_test0_hill.inp -0.827793953456E-02 OK ( 3.71 sec) mtd_test0_cuthill.inp -0.876148634835E-02 OK ( 3.85 sec) mtd_test0_hillslow.inp -0.975271933342E-02 OK ( 3.71 sec) mtd_test0_cuthillslow.inp -0.980794744894E-02 OK ( 3.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Fist/regtest-15 (145 of 224) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-hirshfeld (155 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.006619055781801 OK ( 17.77 sec) RI_laplace_MP2_CH3.inp -7.261684323126699 OK ( 20.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-ri-laplace-mp2 (137 of 224) done in 40.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 1.18 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 1.15 sec) water_3_dist.inp -0.146090953012E-03 OK ( 1.15 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.30 sec) water_hbonds_dist.inp 0.757996144597E-04 OK ( 1.09 sec) ethene.inp 0.300193181240E-02 OK ( 0.24 sec) butane.inp 0.465913117368E-01 OK ( 0.71 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.20 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.26 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.40 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.31 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.30 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.23 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.25 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 ( 0.30 sec) h2po4.inp -0.793833783008E+01 OK ( 0.71 sec) multi_psf.inp -0.379512460146E+01 OK ( 1.81 sec) multi_frag.inp -0.417322869047E+01 OK ( 3.76 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 3.10 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.10 sec) water_intern.inp 0.326709021725E-02 OK ( 0.05 sec) argon_msst.inp 0.400621469679E+03 OK ( 0.10 sec) argon_msst_damped.inp 0.393987889378E+03 OK ( 0.10 sec) h2.inp 0.0031286159 OK ( 0.01 sec) h2_parse.inp 0.0031286159 OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/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_11-25-20/tests/QMMM/QS/regtest-image (156 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615057 OK ( 1.79 sec) HeH-cdft-newton-fd1.inp -2.432124886242827 OK ( 6.22 sec) HeH-cdft-md-newton-1-1.inp -2.438122049221795 OK ( 3.51 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661480495 OK ( 4.39 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661478226 OK ( 4.66 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966301749 OK ( 4.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-cdft-4-3 (139 of 224) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-meta (158 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/NEB/regtest-4 (157 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509169301586 OK ( 0.36 sec) ace_ala_nme_pm6_01.inp -67.527159993648183 OK ( 1.62 sec) ace_ala_nme_pm6_02.inp -67.527159993648183 OK ( 1.82 sec) ace_ala_nme_pm6_03.inp -67.527159993648411 OK ( 1.68 sec) ace_ala_nme_pm6_04.inp -67.527160019355051 OK ( 0.93 sec) ace_ala_nme_pm6_05.inp -67.527160019355051 OK ( 0.97 sec) ace_ala_nme_pm6_06.inp -67.527160019355051 OK ( 0.89 sec) ace_ala_nme_pm6_07.inp -67.527158437084836 OK ( 1.75 sec) ace_ala_nme_pm6_08.inp -67.527151875761547 OK ( 1.51 sec) ace_ala_nme_pm6_09.inp -67.527152365846632 OK ( 1.61 sec) ace_ala_nme_pm6_10.inp -67.527153607329410 OK ( 0.94 sec) ace_ala_nme_pm6_11.inp -67.527164857033085 OK ( 1.02 sec) ace_ala_nme_pm6_12.inp -67.527164404067435 OK ( 0.87 sec) H2O-32-dftb-trs4.inp -32.574186155822055 OK ( 0.20 sec) H2O-32-dftb-ls-5.inp -65.156508930405820 OK ( 0.35 sec) H2O-32-dftb-ls-6.inp -65.156509169301600 OK ( 0.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-dm-ls-scf-2 (147 of 224) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-mp2-2 (159 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38600291155890 OK ( 11.47 sec) 2H2O_dpa_2.inp -34.38595423241640 OK ( 10.58 sec) 2H2O_dpa_3.inp -34.38555801060370 OK ( 11.86 sec) 2H2O_dpa_4.inp -34.32111675476608 OK ( 8.85 sec) 2H2O_dpa_5.inp -34.38555810637383 OK ( 16.79 sec) 2H2O_dpa_6.inp -34.32111668763104 OK ( 13.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-lrigpw-2 (122 of 224) done in 76.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.30 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.51 sec) H+.inp 0.016349647995117 OK ( 0.53 sec) ef.inp 0.000237442973528 OK ( 0.02 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.23 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.07 sec) multipole_charge.inp -15.287642442896619 OK ( 0.05 sec) multipole_charge_check.inp -15.287641646632453 OK ( 0.04 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 ( 0.01 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 ( 0.03 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 2.26 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 1.59 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855536 OK ( 1.82 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717447 OK ( 2.77 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400946 OK ( 0.90 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 0.83 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783034 OK ( 4.56 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514105129 OK ( 3.44 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.19 sec) multipole_charge.dbg_f_real.inp -0.445548301020534 OK ( 1.98 sec) multipole_charge.dbg_f_rec.inp -0.448621623307337 OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/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_11-25-20/tests/QS/regtest-gpw-2-1 (161 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581148 OK ( 2.98 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728379 OK ( 4.43 sec) CH3-hybrid-handh-lsd.inp -39.50416074421450 OK ( 3.69 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535642 OK ( 3.98 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303291 OK ( 3.87 sec) NE-hybrid-HSE03-lda.inp -128.91384797313984 OK ( 3.83 sec) NE-hybrid-HSE06-lda.inp -128.80112152310463 OK ( 3.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-hybrid-2 (146 of 224) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-dft-vdw-corr-1 (162 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615057 OK ( 1.66 sec) HeH-cdft-newton-fd1backward.inp -2.80099497014359 OK ( 1.60 sec) HeH-cdft-newton-fd2.inp -2.71319899095510 OK ( 1.94 sec) HeH-cdft-newton-fd1central.inp -2.76357707220109 OK ( 2.10 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44853180048145 OK ( 5.39 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516498 OK ( 1.18 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211811936331 OK ( 8.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-cdft-4-2 (148 of 224) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QMMM/DFTB/regtest (163 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.07 sec) ch2o-2.inp -5.82159061359820 OK ( 0.11 sec) ch2o-3.inp -5.81373413468792 OK ( 0.19 sec) ch2o-r.inp -5.81373413468792 OK ( 0.14 sec) h2-1.inp -0.70875565358819 OK ( 0.03 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 ( 0.09 sec) h2o-32_1.inp -131.08636939008764 OK ( 0.74 sec) h2o-32_2.inp -131.07999691054351 OK ( 0.72 sec) h2o-32_3.inp -131.07520911566397 OK ( 0.47 sec) h2o-32_4.inp -131.07520911521172 OK ( 2.32 sec) MoS.inp -2.99616182900092 OK ( 0.40 sec) n2.inp -4.86560729572791 OK ( 0.54 sec) s2.inp -4.83731808711857 OK ( 0.13 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.09 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.39 sec) h2o-32_atprop.inp -131.08636939008764 OK ( 0.79 sec) co2_1.inp -8.55586246566686 OK ( 0.07 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 ( 0.58 sec) si_kp2.inp - OK ( 9.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/DFTB/regtest-nonscc (149 of 224) done in 24.00 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_11-25-20/tests/QMMM/xTB/regtest (164 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-ot-refine-2 (160 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/SE/regtest-4 4ring1.inp -596.99320493052574 OK ( 1.93 sec) 4ring2.inp -596.99253739276048 OK ( 1.96 sec) 5ring1.inp -747.21035426291894 OK ( 1.92 sec) 5ring2.inp -747.21035426292713 OK ( 1.73 sec) 5ring3.inp -747.20965558442742 OK ( 1.92 sec) 6ring1.inp -896.90110401254890 OK ( 1.93 sec) 6ring2.inp -896.90118006227021 OK ( 1.97 sec) 6ring3.inp -896.90058084917882 OK ( 2.28 sec) 6ring4.inp -896.90057395777501 OK ( 2.23 sec) 6ring5.inp -896.90289319870305 OK ( 2.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/SE/regtest-4 (151 of 224) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-gpw-9 (165 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429181561 OK ( 8.39 sec) input_shell.inp -178.836492432741437 OK ( 9.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/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_11-25-20/tests/QMMM/QS/regtest-gapw (166 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.432173E-02 OK ( 2.24 sec) LiH-stress-lda-uks.inp -5.413E-02 OK ( 4.11 sec) LiH-stress-pbe-rks.inp 3.105924E-01 OK ( 3.41 sec) LiH-stress-pbe-uks.inp 1.151E-01 OK ( 7.03 sec) SiC-stress-pbe-nlcc.inp -1.846324E+01 OK ( 2.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/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_11-25-20/tests/QS/regtest-cdft-4-1 (167 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.26 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.34 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.37 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.08 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.15 sec) H2O-32_SPME_res_2.inp -0.589934803324E+00 OK ( 0.12 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.09 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.09 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.27 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.11 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.50 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.13 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.10 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.24 sec) water_IPBV.inp -0.774426618721E+01 OK ( 0.72 sec) water_IPBV_flex.inp -0.642809999464E+01 OK ( 0.65 sec) sod.inp 0.119421504330E+02 OK ( 0.18 sec) sod2.inp 0.119421504330E+02 OK ( 0.18 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 0.94 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 0.85 sec) nacl_wat.inp -0.911029622425E+01 OK ( 2.28 sec) H2O-ST_debug.inp 0.0000019830 OK ( 4.21 sec) H2O-32_SPME_fixed_clv.inp -0.802202744326E-04 OK ( 0.22 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.22 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 4.02 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 4.25 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Fist/regtest-2 (150 of 224) done in 31.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641576940 OK ( 0.35 sec) htest_2.inp -17.14603641576941 OK ( 0.36 sec) htest_3.inp -17.14603641576939 OK ( 0.56 sec) htest_4.inp -17.14603641576940 OK ( 0.42 sec) htest_5.inp -17.14603641576939 OK ( 0.51 sec) htest_6.inp -17.14603641576940 OK ( 0.74 sec) htest_7.inp -17.13771713040778 OK ( 0.56 sec) htest_8.inp -17.13771713040776 OK ( 0.56 sec) htest_9.inp -17.13771713040777 OK ( 0.82 sec) hlsd_1.inp -16.81101156919301 OK ( 0.82 sec) hlsd_2.inp -16.81101156919300 OK ( 1.02 sec) hlsd_3.inp -16.81101156919301 OK ( 1.12 sec) hlsd_4.inp -16.81101156919300 OK ( 0.75 sec) hlsd_5.inp -16.81101156919301 OK ( 1.03 sec) hlsd_6.inp -16.80070757657568 OK ( 1.13 sec) hlsd_7.inp -16.80070757657567 OK ( 1.01 sec) hlsd_8.inp -16.80070757657568 OK ( 1.51 sec) hlsd_9.inp -16.80070757657567 OK ( 1.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-hirshfeld (155 of 224) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Fist/regtest-1-1 (169 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.524137 OK ( 4.73 sec) H2-vib_tc.inp -5.75148845 OK ( 5.06 sec) H2O-2.inp -17.14619644954590 OK ( 0.88 sec) H2O-3.inp -17.14553123459409 OK ( 1.03 sec) H2O-4.inp -17.14677584574920 OK ( 1.14 sec) ZrO.inp -62.20520122489680 OK ( 0.57 sec) Ar-12.inp -21.04251999575907 OK ( 1.00 sec) Ar-13.inp -21.12624107439710 OK ( 0.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-gpw-2-1 (161 of 224) done in 19.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 2.36 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 2.52 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 1.55 sec) o2-gapw-uks-1.inp 0.754417E+03 OK ( 6.81 sec) o2-gapw-uks-3.inp 0.106827E+04 OK ( 6.08 sec) o2-gapw-uks-4.inp 0.766312E+03 OK ( 3.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-nmr-5 (152 of 224) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Fist/regtest-14 (171 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.11 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.18 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.13 sec) wdimmc_nonscc.inp -4.10169797261567 OK ( 0.13 sec) epc_1.inp -4.07357205844602 OK ( 0.12 sec) epc_2.inp -4.07355023693330 OK ( 0.10 sec) epc_3.inp -4.10500910796087 OK ( 0.11 sec) epc_4.inp -4.07358020377115 OK ( 0.16 sec) fdeb_1.inp - OK ( 0.90 sec) fdeb_2.inp - OK ( 0.94 sec) fdeb_3.inp - OK ( 0.99 sec) fdeb_4.inp - OK ( 1.45 sec) fdeb_5.inp - OK ( 0.89 sec) fdeb_6.inp - OK ( 1.03 sec) fdeb_7.inp - OK ( 1.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QMMM/DFTB/regtest (163 of 224) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-chi-1 (170 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390000E+02 OK ( 19.87 sec) acid_water_meta.inp -79.84585655592814 OK ( 3.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-meta (158 of 224) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QMMM/QS/regtest-4 (168 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117666934 OK ( 0.41 sec) h2o_ot_chol_diis_1.inp -17.13847256793131 OK ( 0.29 sec) h2o_ot_lwdn_1.inp -17.09607220195588 OK ( 0.29 sec) h2o_ot_lwdn_diis_1.inp -17.13832134599279 OK ( 0.35 sec) o2_ot_chol_1.inp -31.70785812512160 OK ( 0.37 sec) o2_ot_chol_diis_1.inp -31.82229826057909 OK ( 0.56 sec) o2_ot_lwdn_1.inp -31.70373819277021 OK ( 0.49 sec) o2_ot_lwdn_diis_1.inp -31.81621403028391 OK ( 0.55 sec) h2o_ot_precond_2.inp -15.99989407894976 OK ( 0.13 sec) h2o_ot_precond_3.inp -15.99989407894976 OK ( 0.14 sec) h2o_ot_precond_5.inp -15.99918948158303 OK ( 0.26 sec) h2o_ot_precond_6.inp -15.99918948158304 OK ( 0.13 sec) h2o_ot_precond_7.inp -15.97103079410607 OK ( 0.15 sec) h2o_ot_precond_8.inp -15.97103079410610 OK ( 0.27 sec) h2o_ot_precond_10.inp -16.03148125381919 OK ( 0.19 sec) h2o_ot_precond_11.inp -16.03148125381919 OK ( 0.22 sec) no_ot_precond_2.inp -24.42342773825243 OK ( 0.24 sec) no_ot_precond_3.inp -24.42342773825242 OK ( 0.21 sec) no_ot_precond_5.inp -24.52785846603323 OK ( 0.22 sec) no_ot_precond_6.inp -24.52785846603322 OK ( 0.24 sec) no_ot_precond_7.inp -24.50843741738434 OK ( 0.23 sec) no_ot_precond_8.inp -24.50843741738434 OK ( 0.21 sec) no_ot_precond_10.inp -24.51330398784120 OK ( 0.20 sec) no_ot_precond_11.inp -24.51330398784120 OK ( 0.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-ot-refine-2 (160 of 224) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Fist/regtest-10 (172 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-cdft-1 (174 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237045415 OK ( 0.28 sec) wdim_nonscc.inp -5.77017237045415 OK ( 0.25 sec) wdimmc_scc.inp -5.76659939304633 OK ( 0.22 sec) wdimmc_nonscc.inp -5.76659939304633 OK ( 0.23 sec) epc_1.inp -5.77019903371505 OK ( 0.23 sec) epc_2.inp -5.77017237045415 OK ( 0.20 sec) epc_3.inp -5.77019903371505 OK ( 0.21 sec) epc_4.inp -5.77021119364703 OK ( 0.34 sec) fdeb_1.inp - OK ( 1.23 sec) fdeb_2.inp - OK ( 1.07 sec) fdeb_3.inp - OK ( 1.30 sec) fdeb_4.inp - OK ( 1.28 sec) fdeb_5.inp - OK ( 0.97 sec) fdeb_6.inp - OK ( 1.28 sec) fdeb_7.inp - OK ( 1.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QMMM/xTB/regtest (164 of 224) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-ot-refine (173 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976103 OK ( 5.35 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976103 OK ( 5.95 sec) Cu-H2-qmmm-image-2.inp -1.15440438006409 OK ( 4.96 sec) Cu-H2-qmmm-image-3.inp -1.11673069976121 OK ( 7.88 sec) Cu-H2-qmmm-image-4.inp -1.11520145054302 OK ( 1.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QMMM/QS/regtest-image (156 of 224) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-mp2-1 (176 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QMMM/SE/regtest_2 (175 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612482546 OK ( 13.34 sec) H2O-02.inp -17.157097357547705 OK ( 12.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-mp2-2 (159 of 224) done in 28.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260896 OK ( 3.21 sec) 2gly_IT-NEB-CV.inp -1.78745287542273 OK ( 5.64 sec) 2gly_IT-NEB-CV-res.inp -1.79824935563908 OK ( 1.72 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379295079850 OK ( 9.32 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84546060678548 OK ( 7.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/NEB/regtest-4 (157 of 224) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-gapw-2 (177 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052094140 OK ( 3.13 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.23 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.13 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.06 sec) dftd2_t4.inp -0.02785607360072 OK ( 2.14 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.44 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.17 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.32 sec) dftd3src1.inp -0.02610167828267 OK ( 6.95 sec) dftd3src2.inp -0.01190472609911 OK ( 10.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-dft-vdw-corr-1 (162 of 224) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-md-lgvregion (179 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10962552566521 OK ( 19.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-gpw-9 (165 of 224) done in 21.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.18 sec) pot_input.inp 0.427871243040E-01 OK ( 0.07 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.05 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.07 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.08 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.05 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.04 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.06 sec) gmax.inp -0.108299222629E+01 OK ( 0.10 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.08 sec) argon_muc.inp -0.417066334171E+00 OK ( 0.79 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 0.77 sec) argon.inp -0.211229963864E+00 OK ( 0.59 sec) argon_npt.inp -0.205974024480E+00 OK ( 0.61 sec) water_1.inp 0.374760458659E-02 OK ( 0.79 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.11 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.11 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.08 sec) water_2.inp 0.268336530288E-02 OK ( 0.79 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 0.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Fist/regtest-1-1 (169 of 224) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QMMM/QS/regtest-2-erf (178 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046728127 OK ( 2.11 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973525 OK ( 2.46 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475010 OK ( 6.45 sec) H2O-qmmm-hfx.inp -0.176043379385E+02 OK ( 6.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/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_11-25-20/tests/QS/regtest-cdft-2 (182 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Fist/regtest-8 (181 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QMMM/QS/regtest-2-swave (180 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615058 OK ( 1.99 sec) HeH-cdft-secant.inp -2.43380161366944 OK ( 2.52 sec) HeH-cdft-broyden-bt1.inp -2.43247404298159 OK ( 3.86 sec) HeH-cdft-broyden-bt2.inp -2.43226496743084 OK ( 3.89 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270792443479 OK ( 2.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-cdft-4-1 (167 of 224) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-almo-eda (183 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 0.56 sec) argon-nose.inp -0.169562375558E+00 OK ( 0.78 sec) argon-csvr.inp -0.170032262039E+00 OK ( 0.69 sec) argon-gle.inp -0.178882251343E+00 OK ( 0.85 sec) argon-gle_r.inp -0.170320310333E+00 OK ( 0.83 sec) water_mm3.inp 0.003534941656640 OK ( 0.01 sec) lamol.inp 0.734695738723E+00 OK ( 1.95 sec) imp_test_11.inp 0.804574647188983 OK ( 0.02 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 ( 0.03 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.03 sec) 12_exvdw_12_exei.inp 1.313453412771052 OK ( 0.03 sec) 12_exvdw_12_exei_list_1.inp -3.667038449883563 OK ( 0.04 sec) 12_exvdw_12_exei_list_1_check.inp -3.667038449883563 OK ( 0.04 sec) 12_exvdw_12_exei_list_2.inp 1.750198649929874 OK ( 0.03 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 ( 0.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Fist/regtest-14 (171 of 224) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Fist/regtest-gauss (184 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/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 ( 0.11 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.13 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.17 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.15 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.09 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 0.52 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 0.55 sec) nh3-meta-2.inp 0.646119453294E-02 OK ( 0.53 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 0.52 sec) nh3-meta-4.inp 0.152944525814E-01 OK ( 0.98 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 1.01 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 1.04 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.19 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 0.72 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 0.68 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 0.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Fist/regtest-10 (172 of 224) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/SE/regtest-3-3 (185 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668711 OK ( 1.85 sec) water-cdft-1.inp 7.980507208154 OK ( 0.36 sec) water-cdft-2.inp 7.980507208154 OK ( 0.42 sec) water-cdft-3.inp 7.980507208154 OK ( 0.39 sec) water-cdft-4.inp 7.980507208154 OK ( 0.40 sec) water-cdft-5.inp 7.980507208154 OK ( 0.43 sec) water-cdft-6.inp 7.980507208154 OK ( 0.56 sec) water-cdft-9.inp 9.993315307080 OK ( 5.26 sec) water-cdft-7.inp 7.895327942825 OK ( 0.36 sec) water-cdft-8.inp 7.980463707323 OK ( 0.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-cdft-1 (174 of 224) done in 14.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830622523 OK ( 0.87 sec) h2o_ot_refine_2.inp -17.09533893326598 OK ( 0.86 sec) h2o_ot_refine_diis_1.inp -17.16034285285233 OK ( 0.95 sec) h2o_ot_refine_diis_2.inp -17.13286784413787 OK ( 1.00 sec) o2_ot_refine_1.inp -31.50322326962441 OK ( 1.46 sec) o2_ot_refine_2.inp -31.29867256671144 OK ( 1.45 sec) o2_ot_refine_diis_1.inp -31.68975974949590 OK ( 1.81 sec) o2_ot_refine_diis_2.inp -31.26277230138733 OK ( 1.69 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 1.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-ot-refine (173 of 224) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-ot-1-vib (187 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440731388 OK ( 2.17 sec) crys_per_qmmm_anal.inp -0.03306937241365 OK ( 2.06 sec) crys_per_qmmm_spln.inp -0.03306936676700 OK ( 2.36 sec) crys_per_qmmm_none.inp -0.08375440731412 OK ( 1.39 sec) acn-qmmm-re.inp -14.78512402428078 OK ( 0.68 sec) acn-conn-1.inp -291.98859623982753 OK ( 2.63 sec) wat_nacl.inp -16.691503876219247 OK ( 2.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/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_11-25-20/tests/QS/regtest-epr-2 (186 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 0.56 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 0.68 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 0.62 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 0.66 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.45 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 0.66 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 0.52 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 0.67 sec) Si_tersoff_qmmm.inp -3418.06809308974243 OK ( 5.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QMMM/SE/regtest_2 (175 of 224) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-hybrid-1 (189 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-all-electron (188 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 2.55 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 2.59 sec) O2-uks-chi-gpw-1.inp 0.102373E+03 OK ( 5.03 sec) O2-uks-chi-gpw-2.inp 0.102379E+03 OK ( 5.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/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_11-25-20/tests/FARMING/regtest-1 (190 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796692 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061196071 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560862245 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633920 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602230405 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653664 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584684 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178599 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069126080 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474165066 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340555360 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093563 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456139047 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773839 OK ( 0.35 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146546 OK ( 0.41 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718382165 OK ( 0.35 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753631510 OK ( 0.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/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_11-25-20/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994162 OK ( 1.38 sec) NO2-ROKS.inp -203.77833570926924 OK ( 3.03 sec) C-levelshift.inp -37.44694658478152 OK ( 1.48 sec) H2-pbe-restart-run.inp -0.60698327541570 OK ( 4.58 sec) H2-pbe-restart-rerun.inp -0.60698327541577 OK ( 1.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/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_11-25-20/tests/FE/regtest-1 (191 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/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 ( 0.10 sec) gcd.gcd.inp -0.237489897094127 OK ( 0.03 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 ( 0.01 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_11-25-20/tests/Fist/regtest-gauss (184 of 224) done in 8.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350376127470 OK ( 1.24 sec) langevin_regions-2.inp -34.29677997265436 OK ( 1.34 sec) langevin_regions-3.inp -34.28350376127469 OK ( 1.31 sec) langevin_regions-4.inp -34.28727275621165 OK ( 1.34 sec) langevin_regions-5.inp -34.36743837328400 OK ( 1.77 sec) langevin_regions-6.inp -34.36335765695711 OK ( 1.95 sec) langevin_regions-7.inp -34.37404052082775 OK ( 1.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-md-lgvregion (179 of 224) done in 14.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235012353 OK ( 7.06 sec) Li.inp -7.442887463667666 OK ( 9.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-mp2-1 (176 of 224) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-as (195 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Fist/regtest-9 (192 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-ot-refine-3 (193 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Fist/regtest-11 (194 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130708 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329911 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208430418 OK ( 0.37 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743675 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733718 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918724425 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301941 OK ( 0.37 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786991166 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974590 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888606 OK ( 0.36 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760649 OK ( 0.35 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635717047 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153532482 OK ( 0.39 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491835 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954617378 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259602524 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799581 OK ( 0.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/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_11-25-20/tests/QS/regtest-rtp-1 (196 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615057 OK ( 1.82 sec) He+-noconstraint.inp -2.05007934458371 OK ( 0.43 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.47 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.36 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.46 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.38 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.49 sec) HeH-cdft-9.inp 0.000000000000 OK ( 0.56 sec) HeH-cdft-5.inp 0.1451730892952 OK ( 1.08 sec) HeH-cdft-6.inp 0.1451730892947 OK ( 0.90 sec) HeH-cdft-7.inp 0.1451730892952 OK ( 0.94 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.35 sec) HeH-cdft-10.inp -0.000000000000 OK ( 0.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/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_11-25-20/tests/Fist/regtest-13 (197 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073641183 OK ( 11.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-almo-eda (183 of 224) done in 13.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/FARMING/regtest-1 farming-1.inp - OK ( 0.57 sec) farming-2.inp - OK ( 0.60 sec) farming-3.inp - OK ( 0.60 sec) farming-4.inp - OK ( 0.53 sec) farming-5.inp - OK ( 0.67 sec) farming-6.inp - OK ( 0.53 sec) farming-7.inp - OK ( 0.59 sec) farming-8.inp - OK ( 0.59 sec) farming-9.inp - OK ( 0.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/FARMING/regtest-1 (190 of 224) done in 8.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 2.59 sec) G87_2.inp -0.145433971013E+01 OK ( 2.57 sec) G96.inp -0.136974966200E+01 OK ( 2.80 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 2.57 sec) water.inp -0.217671791223E-04 OK ( 0.78 sec) water_vel.inp 0.326955141887E-03 OK ( 0.77 sec) water_2.inp 0.210987116850E-02 OK ( 0.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Fist/regtest-8 (181 of 224) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-cdft-3-1 (200 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-nmr-3 (198 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/NEB/regtest-2 (199 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377880702 OK ( 1.74 sec) wfn_ex2.inp -636.12635360968125 OK ( 1.65 sec) wfn_ex3.inp -636.12635356504074 OK ( 1.92 sec) wfn_ex4.inp -636.12635359100955 OK ( 1.99 sec) H2O-4.inp -636.04298707745193 OK ( 3.10 sec) LiH.inp 1.045281E+01 OK ( 1.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/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_11-25-20/tests/QS/regtest-mom-1 (201 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.25 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.27 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 ( 0.28 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.22 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.28 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.30 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.27 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.24 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.27 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.29 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_11-25-20/tests/Fist/regtest-11 (194 of 224) done in 8.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.41 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.31 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.26 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.48 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.39 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.29 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.44 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.32 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.23 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.37 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.26 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.34 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Fist/regtest-9 (192 of 224) done in 9.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 6.06 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 2.38 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 3.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-epr-2 (186 of 224) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-kind (203 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 1.75 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 2.55 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 7.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-all-electron (188 of 224) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-pao-3 (204 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715681653 OK ( 0.44 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715681653 OK ( 0.51 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200231911 OK ( 0.78 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200231912 OK ( 0.77 sec) h2o_ot_refine_3.inp -17.08884672062652 OK ( 0.32 sec) h2o_ot_refine_4.inp -17.11857283462035 OK ( 0.33 sec) o2_ot_refine_3.inp -31.60858514412412 OK ( 0.41 sec) o2_ot_refine_4.inp -31.58768162894826 OK ( 0.48 sec) h2o_ot_precond_1.inp -16.05766867320427 OK ( 0.17 sec) h2o_ot_precond_2.inp -16.06790080245653 OK ( 0.16 sec) h2o_ot_precond_3.inp -16.02559849773782 OK ( 0.14 sec) h2o_ot_precond_4.inp -15.85782186381704 OK ( 0.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/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_11-25-20/tests/optimize_input/regtest-1 (205 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/NEB/regtest-1 (202 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088572 OK ( 3.12 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104154 OK ( 2.82 sec) H2O-hybrid-pbe0.inp -76.31995335312666 OK ( 2.90 sec) H2O-hybrid-b3lyp.inp -76.37338940401854 OK ( 3.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/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_11-25-20/tests/QS/regtest-properties/resp (207 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564988 OK ( 1.65 sec) H2plus-rtp-1.inp -0.52809706564988 OK ( 0.76 sec) H2-rtp.inp -0.90223968349591 OK ( 1.30 sec) H2-emd.inp -0.902240019418E+00 OK ( 1.20 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 1.14 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 1.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-rtp-1 (196 of 224) done in 10.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Fist/regtest-13 pc-222.inp -0.105177118522E+02 OK ( 6.59 sec) check_ex_14.inp 0.005020140884419 OK ( 0.06 sec) test_ex_14.inp 0.005020140884419 OK ( 0.07 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.08 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 ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Fist/regtest-13 (197 of 224) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-spin-spin-1 (206 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/SE/regtest-3-1 (209 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.10 sec) driver.inp 0.1072347063760515E+03 OK ( 0.30 sec) driver-restart.inp 0.1076965059321601E+03 OK ( 0.64 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/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_11-25-20/tests/QS/regtest-nmr-2 (208 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Fist/regtest-field (210 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615057 OK ( 1.59 sec) HeH-cdft-state-1.inp 0.048406444578 OK ( 2.42 sec) HeH-cdft-state-2-reversed.inp -1.819391902442 OK ( 2.69 sec) HeH-mixed-cdft-reversed-1.inp 616.641603571571 OK ( 0.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/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_11-25-20/tests/QS/regtest-as h2o.inp -17.12434837099558 OK ( 2.11 sec) be.inp -14.49107600944465 OK ( 9.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/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_11-25-20/tests/FE/regtest-3 (211 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-optbas (212 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Fist/regtest-field efield.inp - OK ( 0.17 sec) dfield.inp - OK ( 0.13 sec) efield_md.inp 0.374760458659E-02 OK ( 0.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/Fist/regtest-field (210 of 224) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555821 OK ( 0.37 sec) H-0.inp -0.319258384771667 OK ( 0.06 sec) H2-0.inp -0.993280881213762 OK ( 0.15 sec) H2.inp -0.037305167769230 OK ( 0.10 sec) H2O-MNDO.inp -12.913048351744976 OK ( 0.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/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_11-25-20/tests/SWARM/regtest-glbopt-1 (214 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-linearscaling (213 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153457 OK ( 0.85 sec) He_pao_initguess_exp.inp -2.888972913350901 OK ( 0.55 sec) He_pao_initguess_fock.inp -2.888972913350901 OK ( 0.56 sec) He_pao_initguess_rotinv.inp -2.888972913350901 OK ( 0.58 sec) He_pao_initguess_gth.inp -2.888972913350901 OK ( 0.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/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_11-25-20/tests/TAMC/regtest (215 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604438 OK ( 1.31 sec) 2gly_DIIS-NEB.inp -2.62726002522029 OK ( 1.17 sec) 2gly_DIIS-SD-NEB.inp -0.92697352460278 OK ( 0.89 sec) 2gly_DIIS-SD-2.inp -1.06490775790869 OK ( 1.09 sec) 2gly_DIIS-DNEB.inp -1.91989337360324 OK ( 1.22 sec) 2gly_DIIS-SM.inp 1.75820641299428 OK ( 1.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/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_11-25-20/tests/QS (216 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 4.84 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 2.83 sec) no-gapw-nics.inp 0.165144E+05 OK ( 1.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-nmr-3 (198 of 224) done in 11.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775262 OK ( 1.21 sec) 2gly_CI-NEB.inp -0.18925537289844 OK ( 1.17 sec) 2gly_EB-NEB.inp 49.32408422891560 OK ( 1.13 sec) 2gly_IT-NEB.inp 0.38518828458658 OK ( 0.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/NEB/regtest-1 (202 of 224) done in 6.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524416964 OK ( 0.92 sec) h2o_pbe_mom_s1.inp -16.95846444424902 OK ( 0.73 sec) h2o_pbe_mom_s2.inp -16.85959056542188 OK ( 0.84 sec) h2o_pbe_mom_s3.inp -16.81975343064440 OK ( 0.77 sec) h2o_pbe_t1.inp -16.96729857609426 OK ( 0.87 sec) h2o_pbe_mom_t2.inp -16.87080862223540 OK ( 0.75 sec) h2o_pbe_mom_t3.inp -16.82720533369756 OK ( 0.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-mom-1 (201 of 224) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-polar (218 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/NEB/regtest-3 (217 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.67 sec) CH3OH_periodic.inp 2.456029 OK ( 0.46 sec) graphite.inp -1.073313 OK ( 1.28 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.41 sec) graphite_REPEAT.inp 0.006058 OK ( 1.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-properties/resp (207 of 224) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QMMM/QS/regtest-lrigpw (220 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-lsroks (219 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.009948 OK ( 1.13 sec) H2O-VIB-MS-INT-2.inp 0.009948 OK ( 1.45 sec) vib-mixed.inp 2160.694012 OK ( 2.79 sec) dip-mixed.inp -17.248506334900583 OK ( 0.83 sec) vib-int-mixed.inp 2284.491113 OK ( 12.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-ot-1-vib (187 of 224) done in 21.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.20 sec) LJ10_minhop_2.inp -0.28422123E-01 OK ( 0.20 sec) LJ10_mincrawl_1.inp -0.28422216E-01 OK ( 0.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/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_11-25-20/tests/FE/regtest-2 (221 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-fftw (222 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 4.99 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 5.07 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 4.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/FE/regtest-1 (191 of 224) done in 17.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 0.55 sec) w3-filter.inp -51.14051793380912 OK ( 0.86 sec) w3-filter-2.inp -78.30555080270769 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-linearscaling (213 of 224) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/ATOM/regtest-libxc (223 of 224) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-sto (224 of 224) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 0.74 sec) ch4-gapw-issc-2.inp 0.1124123675275540E+01 OK ( 0.88 sec) no-gapw-issc-1.inp 0.2411285287510904E+03 OK ( 1.14 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 0.38 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 0.77 sec) he-polar-1.inp 0.136258E+02 OK ( 0.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-spin-spin-1 (206 of 224) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/ATOM/regtest-libxc C_tpss_libxc.inp -37.642908568791 OK ( 0.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/ATOM/regtest-libxc (223 of 224) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 0.80 sec) 2gly_IT-NEB-res.inp 0.38518828458658 OK ( 0.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/NEB/regtest-3 (217 of 224) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026095976 OK ( 1.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QMMM/QS/regtest-lrigpw (220 of 224) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-kind ch2o_1.inp -22.56644338703045 OK ( 0.60 sec) ch2o_2.inp -22.56644338703045 OK ( 0.62 sec) ch2o_3.inp -59.93603129436722 OK ( 0.63 sec) ch2o_4.inp -59.93603129436671 OK ( 0.60 sec) ch2o_5.inp -22.56644338703039 OK ( 0.69 sec) ch2o_6.inp -59.93603129436709 OK ( 0.65 sec) ch2o_7.inp -22.56644338703044 OK ( 0.64 sec) ch2o_8.inp -22.56644338703045 OK ( 0.62 sec) ch2o_9.inp -22.56644338703044 OK ( 0.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-kind (203 of 224) done in 9.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-fftw H2-big-1.inp -28.149134409271142 OK ( 1.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-fftw (222 of 224) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845322 OK ( 1.02 sec) opt-1.inp -.46916008E+03 OK ( 2.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-optbas (212 of 224) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-lsroks O2.inp -31.43642997434279 OK ( 2.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-lsroks (219 of 224) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/TAMC/regtest dimer.inp -31.336010785956660 OK ( 3.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/TAMC/regtest (215 of 224) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 3.33 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 1.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/FE/regtest-3 (211 of 224) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 3.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/FE/regtest-2 (221 of 224) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 6.54 sec) he2_bug_disp.inp 0.144732E+03 OK ( 0.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-nmr-2 (208 of 224) done in 8.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-sto H2O_t1.inp -75.65968909943416 OK ( 2.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-sto (224 of 224) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS C.inp -5.33863059845551 OK ( 5.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS (216 of 224) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846817 OK ( 2.28 sec) He2-cdft-diag-1.inp -4.526329437291809 OK ( 2.42 sec) He2-cdft-diag-2.inp -4.526329530761159 OK ( 2.43 sec) He2-mixed-cdft-diag-1.inp 444.493157682007 OK ( 1.74 sec) He2-mixed-cdft-diag-2.inp 0.120864933552 OK ( 1.74 sec) He2-mixed-cdft-diag-3.inp 444.493471275985 OK ( 1.76 sec) He2-mixed-cdft-diag-5.inp 444.493471275987 OK ( 1.60 sec) He2-mixed-cdft-diag-6.inp 34.273313989931 OK ( 1.74 sec) He2-mixed-cdft-diag-7.inp 535.869873289155 OK ( 1.63 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112869737 OK ( 2.20 sec) He2-cdft-alphabeta-diag-2.inp -3.044689418019035 OK ( 1.93 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790060503 OK ( 1.48 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520006 OK ( 13.92 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492464 OK ( 12.71 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075431194 OK ( 16.48 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550177917 OK ( 14.72 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401371 OK ( 6.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-cdft-diag (142 of 224) done in 93.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/tests/QS/regtest-polar h2o_LRraman.inp 0.00613 OK ( 0.45 sec) h2o_LRraman_noort.inp 0.02330 OK ( 2.90 sec) H2O_md_polar.inp 0.63549 OK ( 14.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/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_11-25-20/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-04-20_11-25-20 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=88.36, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=31.2238, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=24.1632, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=15.433, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=9.279, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=4.236, 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; 13min Status: OK -------------------------------------------------------------------------- Regtest took 761.00 seconds. -------------------------------------------------------------------------- Sat Apr 20 11:38:00 UTC 2019 *************************** testing ended ******************************** EndDate: 2019-04-20 11:38:01+00:00