StartDate: 2019-06-14 19:40:50+00:00 CpuId: Intel Core i7-5000 Extreme Edition (Haswell R2) / Xeon E5-x600 / Xeon E5-4800 / Xeon E5-8800 v3 (Haswell-EP), 22nm CommitSHA: d0d6bfb54711c7ac3e6254c1e6db53e084d68db7 CommitTime: 2019-06-14 18:18:04 +0200 CommitAuthor: Juerg Hutter CommitSubject: CORE guess for OT, xTB charge tests, xTB default guess = CORE (#414) Trying to pull image cp2k-gcc6... success :-) #################### Running Image cp2k-gcc6 #################### ========== Fetching Git Commit ========== From https://github.com/cp2k/cp2k * branch master -> FETCH_HEAD e7ec290..d0d6bfb master -> origin/master HEAD is now at d0d6bfb CORE guess for OT, xTB charge tests, xTB default guess = CORE (#414) CommitSHA: d0d6bfb54711c7ac3e6254c1e6db53e084d68db7 CommitTime: 2019-06-14 18:18:04 +0200 CommitAuthor: Juerg Hutter CommitSubject: CORE guess for OT, xTB charge tests, xTB default guess = CORE (#414) ========== 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 Fri Jun 14 19:41:27 UTC 2019 configuration: local-ssmp regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27 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: d0d6bfb54711c7ac3e6254c1e6db53e084d68db7 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: 2019-06-14 18:18:04 +0200 CommitAuthor: Juerg Hutter CommitAuthorEmail: hutter@chem.uzh.ch CommitSubject: CORE guess for OT, xTB charge tests, xTB default guess = CORE (#414) --------------------------- 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 115641 115641 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 6.5.0-2ubuntu1~18.04) 6.5.0 20181026 Copyright (C) 2017 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 6.5.0-2ubuntu1~18.04) 6.5.0 20181026 Copyright (C) 2017 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 2.7.15+ ----------------------- 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-2019-06-14_19-41-27/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 (0x00007ffd74fdd000) libjsonfortran.so.7.0 => /opt/cp2k-toolchain/install/json_fortran-7.0.0/lib/libjsonfortran.so.7.0 (0x00007fc748c47000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.12.2/lib/libsymspg.so.1 (0x00007fc7489fb000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007fc7487f7000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007fc7485d8000) libfftw3.so.3 => /usr/lib/x86_64-linux-gnu/libfftw3.so.3 (0x00007fc7481d6000) libfftw3_omp.so.3 => /usr/lib/x86_64-linux-gnu/libfftw3_omp.so.3 (0x00007fc747fcf000) libopenblas.so.0 => /usr/lib/x86_64-linux-gnu/libopenblas.so.0 (0x00007fc745d29000) libgfortran.so.3 => /usr/lib/x86_64-linux-gnu/libgfortran.so.3 (0x00007fc7459f8000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007fc74565a000) libgomp.so.1 => /usr/lib/x86_64-linux-gnu/libgomp.so.1 (0x00007fc74542b000) libgcc_s.so.1 => /lib/x86_64-linux-gnu/libgcc_s.so.1 (0x00007fc745213000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007fc744e22000) /lib64/ld-linux-x86-64.so.2 (0x00007fc74c611000) libgfortran.so.4 => /usr/lib/x86_64-linux-gnu/libgfortran.so.4 (0x00007fc744a43000) libquadmath.so.0 => /usr/lib/x86_64-linux-gnu/libquadmath.so.0 (0x00007fc744803000) -------------------------------------------------------------------------- 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 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-2019-06-14_19-41-27/test/UNIT/libcp2k_unittest (1 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-ri-rpa-axk (2 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-cdft-hirshfeld (3 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/UNIT/libcp2k_unittest (1 of 227) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/xTB/regtest-1 (4 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/xTB/regtest-3 (6 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/xTB/regtest-2 (5 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/xTB/regtest-4 (7 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/xTB/regtest-5 (8 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-almo-strong (9 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-cdft-5 (10 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-mp2-grad (13 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Pimd/regtest-1 (11 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-kp-2 (14 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Pimd/regtest-2 (12 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-pao-2 (15 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-tddfpt-2 (16 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-p-efield (17 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615057 OK ( 1.07 sec) He+-noconstraint.inp -2.05007934458371 OK ( 0.29 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.44 sec) HeH-cdft-1.inp 1.135281644087 OK ( 0.39 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.44 sec) HeH-cdft-3.inp 1.197176188508 OK ( 0.53 sec) HeH-cdft-4.inp 1.567706385954 OK ( 0.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-cdft-hirshfeld (3 of 227) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-mp2-stress (18 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327563711 OK ( 1.06 sec) H2O-32-xtb-ls-2.inp -46.150675466684653 OK ( 0.32 sec) H2O-32-xtb-ls-3.inp -92.315985245115911 OK ( 0.51 sec) H2O-32-xtb-ls-4.inp -92.315984055511123 OK ( 0.94 sec) H2O-32-xtb-ls-5.inp -92.315984901303835 OK ( 0.87 sec) H2O-32-xtb-ls-6.inp -92.315984055511123 OK ( 0.80 sec) H2O-32-xtb-ls-7.inp -92.315984880742974 OK ( 1.10 sec) H2O-32-xtb-ls-8.inp -92.315984904028014 OK ( 0.88 sec) H2O-xtb-tc2-1.inp -92.315984177976446 OK ( 0.99 sec) H2O-xtb-tc2-2.inp -92.315984177975011 OK ( 0.87 sec) H2O-32-xtb-trs4.inp -46.150675498716289 OK ( 0.56 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498716289 OK ( 0.84 sec) h2o_vib.inp 1465.675518 OK ( 3.66 sec) tmol.inp -41.908538858132431 OK ( 1.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/xTB/regtest-4 (7 of 227) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-ri-rpa (19 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102482 OK ( 0.52 sec) He2H-cdft-state-1a.inp 1.594524947127 OK ( 1.84 sec) He2H-cdft-state-1b.inp 0.515235783265 OK ( 4.88 sec) He2H-cdft-state-2a.inp 1.994632273659 OK ( 4.58 sec) He2H-cdft-state-2b.inp 1.852668458858 OK ( 2.10 sec) He2H-mixed-cdft-1.inp -6.84813719539126 OK ( 1.51 sec) He2H-mixed-cdft-2.inp -7.90368523699072 OK ( 1.33 sec) He2H-mixed-cdft-3.inp -5.78009324691954 OK ( 1.26 sec) He2H-mixed-cdft-4.inp -6.73674733713941 OK ( 6.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-cdft-5 (10 of 227) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-kg (20 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-almo-strong atomic-water.inp -33.939454719891785 OK ( 9.04 sec) bn.inp -50.599959228858154 OK ( 10.93 sec) BNH2-sheet.inp -13.641848381243719 OK ( 13.56 sec) FH-chain.strong.inp -98.638850796080746 OK ( 2.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-almo-strong (9 of 227) done in 38.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.244989274617637 OK ( 46.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-ri-rpa-axk (2 of 227) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-gpw-8 (22 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-gpw-4 (21 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/xTB/regtest-3 NdF3.inp -16.30904020314353 OK ( 0.16 sec) h2o_rtp.inp -5.76549019125162 OK ( 8.90 sec) h2o_emd.inp -5.76683221361977 OK ( 4.91 sec) si8_wan.inp -14.36403406798005 OK ( 3.51 sec) si_kp.inp -14.75266668089116 OK ( 5.30 sec) tmol.inp -41.90853885813245 OK ( 1.63 sec) ch2o.inp -7.84456570305607 OK ( 0.28 sec) ch2o_print.inp -7.84456570305607 OK ( 0.64 sec) ch2o_cube.inp -7.84456570305607 OK ( 1.13 sec) ch2o_loc.inp -13.55045387785752 OK ( 1.21 sec) ch2o_mos.inp -7.84456570305607 OK ( 0.85 sec) si_print.inp -14.75266668088233 OK ( 4.51 sec) si_band.inp -14.75266668088233 OK ( 3.60 sec) H2O-geo-pdos.inp -5.76984102059289 OK ( 0.34 sec) graphite-stm.inp -7.91352193418517 OK ( 5.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/xTB/regtest-3 (6 of 227) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-gpw-2-3 (23 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010512329 OK ( 0.59 sec) H2O-field-gopt-lsd.inp -5.76960970105321 OK ( 4.01 sec) H2O-field.inp - OK ( 8.56 sec) H2O-field-lsd.inp -5.76948986139990 OK ( 1.34 sec) HF-field.inp -5.62817044142931 OK ( 2.84 sec) HF-field-gopt.inp -5.66007154696196 WRONG RESULT TEST 1 HF-field-debug.inp - OK ( 17.23 sec) HF-dfilter-debug.inp - OK ( 6.94 sec) HF-dfield-gopt.inp -5.66113975858255 OK ( 2.99 sec) HF-dfield.inp -5.66099020967573 OK ( 1.22 sec) HF-dfield-debug.inp - OK ( 9.42 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.22 sec) HF-loc-field-gopt.inp -5.66976248317531 OK ( 1.30 sec) HF-loc-field-debug.inp - OK ( 1.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/xTB/regtest-2 (5 of 227) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-sccs-3 (24 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071197 OK ( 39.93 sec) ice.inp -46.31849039679944 OK ( 13.33 sec) ice2.inp -46.30633640977950 OK ( 37.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/xTB/regtest-5 (8 of 227) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-gpw-5 (25 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665379895255 OK ( 16.45 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667238890011 OK ( 18.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-sccs-3 (24 of 227) done in 36.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 0.68 sec) ch2o_geo.inp -7.84652942485170 OK ( 0.24 sec) ch2o_lsd.inp -7.19650182424155 OK ( 1.56 sec) ch2o_smear.inp -7.19650182424155 OK ( 1.65 sec) tmol.inp -41.90853885813245 OK ( 1.42 sec) h2.inp -1.03458111733093 OK ( 0.42 sec) h2o-md.inp -185.14802701318183 OK ( 16.43 sec) h2o_str.inp -5.76547341028092 OK ( 8.75 sec) h2o-atprop.inp -185.16704903931213 OK ( 16.41 sec) h2o-atprop0.inp -187.45499307089048 OK ( 2.58 sec) si_geo.inp -14.55678348854956 OK ( 3.21 sec) si_kp.inp -14.75431646498810 OK ( 43.13 sec) h2o_dimer.inp -11.54506384130837 OK ( 1.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/xTB/regtest-1 (4 of 227) done in 103.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-hfx-2 (27 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-hfx (26 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759380188 OK ( 1.40 sec) H2O-sl.inp -16.68704759380181 OK ( 2.17 sec) H2O-lsd-c.inp -16.68704759380189 OK ( 1.67 sec) H2O-lsd-sl.inp -16.68704759380182 OK ( 2.31 sec) H2O-lsd-c_ic.inp -16.68704759380188 OK ( 1.65 sec) H2O-lsd-sl_ic.inp -16.68704759380182 OK ( 2.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-hfx-2 (27 of 227) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-7-1 (28 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-mp2-stress H2O_stress_an.inp -8.33764719E-01 OK ( 34.60 sec) H2O_stress_numdiag_mme.inp -3.41718670E+00 OK ( 25.89 sec) H2_stress_num.inp -5.60066863E-01 OK ( 30.27 sec) H2_stress_num_mme.inp -5.49509871E-01 OK ( 30.89 sec) CH3_stress_an.inp 4.93436292E-01 OK ( 30.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-mp2-stress (18 of 227) done in 155.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-mom-2 (29 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420861059 OK ( 2.89 sec) H2O-field-gopt-lsd.inp -16.84348812830129 OK ( 6.28 sec) H2O-field.inp -15.90320150373301 OK ( 0.74 sec) H2O-field-lsd.inp -15.92914916395205 OK ( 1.48 sec) HF-field.inp -24.70767796237121 OK ( 6.25 sec) HF-field-gopt.inp -24.70292863028891 OK ( 17.79 sec) HF-field-debug.inp - OK ( 27.84 sec) HF-dfilter-debug.inp - OK ( 18.11 sec) HF-dfield-gopt.inp -24.70417205608722 OK ( 10.90 sec) HF-dfield.inp -24.70404339826417 OK ( 5.40 sec) HF-dfield-debug.inp - OK ( 25.34 sec) HF-loc-field.inp -24.70412191165757 OK ( 6.03 sec) HF-loc-field-gopt.inp -24.72100063320903 OK ( 16.99 sec) HF-loc-field-debug.inp - OK ( 12.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-p-efield (17 of 227) done in 165.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-gw (30 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764182 OK ( 4.44 sec) hcn_ts_r.inp 0.0841824085 OK ( 4.30 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 4.48 sec) hcn_ts_fix_e.inp -0.0641024069 OK ( 9.69 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 9.50 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 8.40 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 7.71 sec) hcn_md.inp -16.50121471893110 OK ( 5.36 sec) hcn_meta_coord.inp -16.65113632018276 OK ( 6.10 sec) hcn_meta_chaincoord.inp -16.64019903523842 OK ( 6.04 sec) hcn_meta_chaincoord_kind.inp -16.64019903523832 OK ( 5.71 sec) H2O_meta_pop.inp -17.15519748443927 OK ( 5.62 sec) H2O_meta_langevin.inp -17.16840558670586 OK ( 7.08 sec) Au13ico_mtd.inp -433.32355790138638 OK ( 10.53 sec) Au12_rmsd_AB_mtd.inp -397.79481882169176 OK ( 7.71 sec) Au12_rmsd_A_mtd.inp -397.77606915973536 OK ( 7.57 sec) H2O-tpss_lsd.inp -34.34058398102034 OK ( 5.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-gpw-2-3 (23 of 227) done in 123.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-rel (31 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28412117 OK ( 0.73 sec) si8_broy_stm.inp -30.92831595105485 OK ( 3.46 sec) si8_broy_wc.inp 1902.3470842900 OK ( 2.87 sec) si8_broy_wc_crazy.inp 149.4749285604 OK ( 3.19 sec) si8_broy_wc_crazy_ene.inp 154.1072048902 OK ( 3.18 sec) si8_broy_dav_t300.inp -30.97124289401081 OK ( 4.21 sec) si8_broy_dav_t300_r.inp -31.06536104799926 OK ( 5.73 sec) si8_broy_dav_t5000_r.inp -31.15851464030247 OK ( 3.92 sec) si8_broy_dav_t300_lsd.inp -30.97300207092907 OK ( 6.86 sec) si8_broy_std_md.inp -31.06548770704122 OK ( 9.22 sec) si8_broy_dav_md.inp -31.07283550679328 OK ( 9.30 sec) si8_broy_davsparse_md.inp -31.06607603272759 OK ( 8.75 sec) si8_broy_ch.inp -30.95911274380949 OK ( 7.11 sec) mao_1.inp -34.30168601782026 OK ( 13.89 sec) mao_2.inp -34.30168601782043 OK ( 13.22 sec) mao_3.inp -34.30168601782039 OK ( 14.31 sec) mao_4.inp -16.76483187199729 OK ( 14.20 sec) mao_5.inp -17.15424637319676 OK ( 3.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-gpw-8 (22 of 227) done in 136.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-admm-qps (32 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812326309 OK ( 1.13 sec) H2O_pao_exp.inp -17.202700832965448 OK ( 9.92 sec) H2O_pao_fock.inp -17.202700809205822 OK ( 20.17 sec) H2O_pao_rotinv.inp -17.202692125263304 OK ( 48.03 sec) H2O_pao_eq_prim.inp -17.202700829851953 OK ( 0.82 sec) H2O_pao_gth.inp -17.202684748184723 OK ( 18.79 sec) H2O_pao_exp_cluster.inp -17.202700830164318 OK ( 0.94 sec) H2O_pao_exp_cluster_sp.inp -17.202701914405520 OK ( 0.85 sec) H2O_pao_exp_sp.inp -17.202700341027349 OK ( 0.77 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 19.77 sec) H2O_pao_exp_hybrid.inp -17.202700830084275 OK ( 4.04 sec) H2O_pao_fock_hybrid.inp -17.202700806798667 OK ( 5.73 sec) H2O_pao_rotinv_hybrid.inp -17.202694072218385 OK ( 14.77 sec) H2O_pao_gth_hybrid.inp -17.202681595944728 OK ( 2.51 sec) H2O_ref2.inp -17.202822380853696 OK ( 1.62 sec) H2O_pao_rotinv_restart.inp -17.202811345547232 OK ( 1.49 sec) H2O_pao_check_grad.inp - OK ( 10.64 sec) H2O_pao_mixing.inp -17.204697953022389 OK ( 12.82 sec) H2O_pao_minimal.inp -17.140031230468164 OK ( 1.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-pao-2 (15 of 227) done in 184.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-sccs-1 (33 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -17.082601806851294 OK ( 16.07 sec) H2O_grad_gpw.inp -17.082584774796299 OK ( 25.91 sec) H2_H2_no_freeHFX.inp -2.307711033963858 OK ( 7.91 sec) O2_dyn.inp -31.653804574525576 OK ( 31.62 sec) O2_dyn_mme.inp 0.62545275 OK ( 21.32 sec) CH3_dyn_screen.inp -7.038308165206462 OK ( 32.91 sec) MOM_MP2_geoopt.inp -16.803428302981182 OK ( 31.78 sec) H2O_MD_mme.inp -17.056807611794746 OK ( 14.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-mp2-grad (13 of 227) done in 186.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-kp-1 (34 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535885578 OK ( 1.08 sec) H2O-6.inp -17.14603641576940 OK ( 0.43 sec) H2-geo-1.inp -0.58531808517003 OK ( 0.74 sec) H2-geo-2.inp -1.12365243716354 OK ( 2.28 sec) H2-geo-3.inp -1.12364549811055 OK ( 1.84 sec) H2-geo-4.inp -1.09108573590440 OK ( 5.68 sec) H2-geo-5.inp -1.15154865141102 OK ( 18.84 sec) Cu.inp -64.51883502592331 OK ( 1.01 sec) H2O-debug-1.inp -8.12084591824419 OK ( 2.10 sec) H2O-debug-2.inp -16.00183627256370 OK ( 1.31 sec) H2O-debug-3.inp -15.74262975087414 OK ( 0.72 sec) H2O-debug-4.inp -15.74262975087414 OK ( 0.95 sec) C2H4-meta.inp -14.34735860769280 OK ( 1.02 sec) test-pdb.inp -115.77996962493094 OK ( 3.08 sec) H2O+SC.inp - OK ( 1.84 sec) spin_restraint.inp -4.63868802467986 OK ( 2.59 sec) H2O-meta_g.inp -17.16168353864565 OK ( 3.92 sec) H2O-meta_hydro.inp -77.65379785725622 OK ( 4.29 sec) H2O-7.inp -17.14737299477587 OK ( 1.96 sec) H2O_wavelet_free.inp -16.59417144697733 OK ( 1.60 sec) H2O_wavelet_free2.inp -16.58217277102578 OK ( 1.54 sec) H2O_wavelet_XZ.inp -16.58705134777258 OK ( 1.32 sec) NO2-EFG-1.inp 0.2895206349785937E+00 OK ( 0.98 sec) H2O-8.inp -16.99998002341023 OK ( 1.35 sec) H2O-9.inp -17.16151288983609 OK ( 7.00 sec) H.inp -0.40345508311902 OK ( 1.31 sec) basis_none_1.inp -17.10569678703724 OK ( 11.92 sec) basis_none_2.inp -17.11076726662855 OK ( 9.00 sec) cell-1.inp -21.0495583581 OK ( 1.15 sec) cell-2.inp -21.0496558677 OK ( 0.97 sec) He3_multi_ddapc.inp -7.33496693771487 OK ( 1.40 sec) N.inp -9.66927782045851 OK ( 0.75 sec) N_notfixedMM.inp -9.66080047890003 OK ( 0.86 sec) h2o-otdiag.inp -17.09951347001585 OK ( 2.42 sec) h2o-diag.inp -16.10105776220371 OK ( 0.41 sec) h2o-diag-sub.inp -17.10796281400149 OK ( 0.91 sec) h2o-otdiag-lsd.inp -12.43939517292094 OK ( 2.72 sec) H2O-extpot.inp -17.140002715561558 OK ( 5.86 sec) H-extpot.inp 0.367583149161544 OK ( 2.59 sec) H2O-analytic_vee.inp -17.165089831978872 OK ( 8.52 sec) H2O-read_cube.inp -17.165069594465507 OK ( 3.01 sec) 2H2O_meta_welltemp.inp -34.16302155141460 OK ( 2.71 sec) ND3_meta_welltemp.inp -11.80921591725916 OK ( 1.50 sec) H2O-gapw.inp -17.13880431623737 OK ( 1.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-gpw-4 (21 of 227) done in 144.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-kp-3 (35 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300646946 OK ( 3.59 sec) si8_kerker.inp -31.15224294850921 OK ( 3.46 sec) si8_pulay.inp -31.16058546016097 OK ( 3.56 sec) si8_broy.inp -31.14863007616838 OK ( 3.50 sec) si8_pulay_md.inp -31.16148751725104 OK ( 13.78 sec) si8_pulay_skip.inp -31.16145405088852 OK ( 6.25 sec) si8_pulay_reduce.inp -31.16058546016096 OK ( 3.40 sec) si8_pulay_restore.inp -31.16058546016055 OK ( 3.51 sec) si8_pulay_inverse.inp -31.16058546016083 OK ( 3.61 sec) si8_pulay_inv_dbcsr.inp -31.16058546015973 OK ( 3.61 sec) si8_pulay_off.inp -33.01431207828792 OK ( 3.57 sec) si8_pmix_nosmear_mocubes.inp -31.18760296982244 OK ( 3.62 sec) si8_pulay_mocubes.inp -31.16058546016005 OK ( 3.62 sec) si7c_kerker_test4.inp -32.89092890918083 OK ( 4.03 sec) si7c_kerker_test4_nopmix.inp -32.96309487108206 OK ( 4.02 sec) si7c_pulay_gapw.inp -32.83710556023740 OK ( 5.19 sec) si7c_broy_gapw.inp -32.76991775855257 OK ( 5.84 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474205774 OK ( 7.24 sec) si7c_broy_gapw_a04_restart.inp -32.70494373736451 OK ( 1.46 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168871441 OK ( 7.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-gpw-5 (25 of 227) done in 101.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-slab (36 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.85331 OK ( 29.71 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21231 OK ( 28.34 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.90427 OK ( 36.86 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.18879 OK ( 31.09 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87158 OK ( 30.46 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.87076 OK ( 23.56 sec) no_pbe_uks_d_tddfpt.inp 0.27364 OK ( 16.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-tddfpt-2 (16 of 227) done in 200.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/ATOM/regtest-pseudo (37 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-kg H2_MD.inp -3.154884542221304 OK ( 13.00 sec) H2_MD-2.inp -3.154888056335747 OK ( 9.92 sec) H2_MD-3.inp -2.128219411614223 OK ( 7.73 sec) H2-libxc.inp -3.045352311648390 OK ( 0.72 sec) H2-libxc-ot.inp -3.045352311439546 OK ( 2.97 sec) H2-libxc-diag.inp -3.045352311652289 OK ( 1.23 sec) geo-phase-1.inp -2.229629395879036 OK ( 17.63 sec) geo-phase-2.inp - OK ( 0.14 sec) H2_KG-1.inp -3.085715086489011 OK ( 1.09 sec) H2_KG-2.inp -3.226998185282243 OK ( 3.59 sec) H2_H2O-xcLC.inp -18.143825547885854 OK ( 1.13 sec) H2_H2O-xcLLP.inp -18.143534964747058 OK ( 1.06 sec) H2_H2O-xcPW86.inp -18.143043340247033 OK ( 1.10 sec) H2_H2O-xcPW91.inp -18.142668216945413 OK ( 1.11 sec) H2_H2O-xcT92.inp -18.143724634599984 OK ( 0.99 sec) H2_H2O-xcLLP_ec.inp -18.1323810074 OK ( 1.08 sec) H2_H2O_ks.inp -18.130229622911163 OK ( 1.89 sec) H2_H2O_lsks.inp -18.130225854904939 OK ( 1.75 sec) H2_H2O_ec.inp -18.4641086282 OK ( 2.97 sec) H2_H2O_ecprim.inp -18.4071025433 OK ( 2.67 sec) 2H2O_ecmao.inp -34.0838901711 OK ( 14.09 sec) 2H2O_ecmao2.inp -34.5024586834 OK ( 66.26 sec) H2-none.inp -3.359680390597744 OK ( 1.85 sec) H2_H2O-vdW.inp -18.149003390914363 OK ( 1.15 sec) H2_H2O-lri.inp 0.00011458 OK ( 5.65 sec) H2_H2O-kglri.inp -18.315742964549234 OK ( 5.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-kg (20 of 227) done in 178.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/DFTB/regtest-scc (38 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913258754 OK ( 14.04 sec) H2O_sccs_td_cd5_fg.inp -17.23638536454363 OK ( 17.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-sccs-1 (33 of 227) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/DFTB/regtest-scc-2 (39 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-kp-3 cc1.inp -45.38964266770498 OK ( 29.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-kp-3 (35 of 227) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-gpw-3 (40 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 46.38 sec) Ar_2.inp -1055.79170847236787 OK ( 3.38 sec) Ar_3.inp -1055.30526447111106 OK ( 4.14 sec) Al_1_4.inp -8.27931596226324 OK ( 28.36 sec) H_sym.inp - OK ( 0.91 sec) cc1.inp -45.64761389790396 OK ( 27.79 sec) cc2.inp -46.03625569798454 OK ( 30.09 sec) C_bs.inp -11.26359819449280 OK ( 2.27 sec) C_band1.inp -45.08915810859662 OK ( 10.25 sec) C_band2.inp -45.08915810859659 OK ( 9.63 sec) C_band3.inp -45.08903830930037 OK ( 11.74 sec) ccn1.inp 12.8455 OK ( 7.93 sec) ccn2.inp 12.8456 OK ( 13.26 sec) ccn3.inp 3.7586 OK ( 4.01 sec) ccn4.inp 3.7586 OK ( 6.48 sec) cc2_lri.inp -55.63725191758551 OK ( 18.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-kp-2 (14 of 227) done in 232.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-ot (41 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089173 OK ( 2.25 sec) H2O-hfx-2.inp -75.88215405089173 OK ( 2.66 sec) H2O-hfx-3.inp -75.90339016479554 OK ( 2.58 sec) CH-hfx-md.inp -0.382647034595E+02 OK ( 6.95 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 6.93 sec) H2O_pw.inp -3.7204188635 OK ( 4.31 sec) 4H2O-disk.inp -301.75610704460684 OK ( 7.00 sec) 4H2O-mix-disk-ram.inp -301.75610704461138 OK ( 6.82 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704461610 OK ( 17.52 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 16.74 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 10.68 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 11.03 sec) H2O-hfx-atprop.inp -16.95511512921175 OK ( 2.34 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 11.38 sec) H2O-hfx-ls-rtp.inp -16.83980778496521 OK ( 5.35 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496521 OK ( 5.68 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 9.94 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 13.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-hfx (26 of 227) done in 151.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-gpw-1 (42 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.160124539933783 OK ( 23.32 sec) RI_RPA_H2O_overlap_metric.inp -17.159915456243183 OK ( 18.18 sec) RI_RPA_CH3.inp -7.416548172701909 OK ( 28.63 sec) RI_RPA_H2O_SYRK.inp -17.160124539933744 OK ( 22.15 sec) RI_RPA_minimax_H_atom.inp -0.510122901484682 OK ( 4.41 sec) RI_RPA_H2O_minimax.inp -17.160123825538932 OK ( 22.51 sec) RI_RPA_H2O_im_time_minimax.inp -17.160043265155391 OK ( 5.02 sec) RI_RPA_H2O_PBE0.inp -17.137291323358657 OK ( 23.50 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.139647828523202 OK ( 27.53 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463745274 OK ( 4.47 sec) RPA_kpoints_H2O.inp -17.384611910789015 OK ( 19.11 sec) RPA_kpoints_H2O_non_zero_group_sizes.inp -17.384611923796406 OK ( 20.84 sec) RPA_kpoints_from_Gamma_H2O.inp -17.384614981790136 OK ( 12.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-ri-rpa (19 of 227) done in 237.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-ps-implicit-2-1 (43 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190629E-003 OK ( 45.95 sec) water-micro-helium-therminit.inp 1.0713749938279322E-003 OK ( 46.46 sec) w512_pint_nose.inp 9.5780711530209679 OK ( 2.71 sec) w512_pint_gle.inp -3.5646497002022204 OK ( 3.46 sec) w512_pint_pile.inp 3.1079980573535075 OK ( 5.49 sec) w512_pint_piglet.inp 218.99114652708676 OK ( 37.65 sec) w512_pint_qtb_fp0.inp 3.1097152626520521 OK ( 6.25 sec) w512_pint_qtb_fp1.inp 3.1102704018036560 OK ( 6.25 sec) w512_pint_qtb_fp1-1.restart 8.5170440538051153 OK ( 6.48 sec) centroid_velocity_init.inp 0.32999751991202309 OK ( 0.57 sec) he32_density.inp -6.8432379611996024E-005 OK ( 10.75 sec) he32_only_worm.inp -7.4218580526706106E-005 OK ( 28.00 sec) he32_only_worm_restart.inp -7.4132839644739615E-005 OK ( 10.71 sec) water-in-helium-worm.inp -4.2313594800857311E-004 OK ( 28.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Pimd/regtest-2 (12 of 227) done in 261.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-rtp-3 (44 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 2.76 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 2.54 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 2.54 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 3.80 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 3.96 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 2.69 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 2.79 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 2.86 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.13 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.41 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.45 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 1.35 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.23 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 1.25 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 1.08 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 1.20 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 2.53 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 2.73 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 2.80 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 2.57 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 2.68 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 2.71 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 3.69 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 2.35 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 2.43 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 2.62 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 2.38 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 2.47 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 2.63 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 2.65 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 2.58 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 2.67 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 2.73 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 2.68 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 2.75 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 5.35 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 5.40 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 5.62 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 6.20 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 4.54 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 10.74 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 3.95 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 3.94 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 1.06 sec) UO2-4x4x4-core-shell-debug.inp 0.0000132730 OK ( 2.51 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 1.21 sec) UO2-4x4x4-autofit.inp -948.240950200176030 OK ( 1.46 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.14 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.29 sec) UO2-2x2x2-coord-0.inp -77.461096471996413 OK ( 0.20 sec) UO2-2x2x2-coord-1.inp -77.461096471996413 OK ( 0.20 sec) UO2-2x2x2-coord-2.inp -77.461096471996456 OK ( 0.20 sec) UO2-2x2x2-coord-3.inp -77.461096471996385 OK ( 0.18 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482420388 OK ( 0.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-7-1 (28 of 227) done in 151.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-dft-vdw-corr-3 (45 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24953726498480 OK ( 18.28 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94460291504248 OK ( 18.91 sec) h2o_pbe0_admm-none_mom_s2.inp -16.85700206144972 OK ( 22.67 sec) h2o_pbe0_admm-none_t1.inp -16.95601021348504 OK ( 30.09 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87732775152199 OK ( 26.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-mom-2 (29 of 227) done in 120.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-opt (46 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-rel h2o-1.inp -75.93975427734672 OK ( 5.78 sec) h2o-2.inp -75.93978939362327 OK ( 5.81 sec) h2o-3.inp -75.94409355445006 OK ( 19.89 sec) h2o-4.inp -75.95928404084481 OK ( 20.13 sec) h2o-5.inp -75.51398967157721 OK ( 20.14 sec) Hg_rel.inp -19596.66535604101591 OK ( 41.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-rel (31 of 227) done in 116.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-hfx-block (47 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.137164502741555 OK ( 24.66 sec) G0W0_H2O_PBE_ev_sc.inp -17.102011700615222 OK ( 23.12 sec) G0W0_OH_PBE_ev_sc.inp -16.449688522990588 OK ( 24.25 sec) G0W0_H2O_PBE_ev_sc_RI_HFX.inp -13.159626708390757 OK ( 22.75 sec) G0W0_H2O_PBE_periodic.inp -17.143194694019559 OK ( 13.44 sec) G0W0_H2O_PBE_pade.inp 16.38 OK ( 21.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-gw (30 of 227) done in 133.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-kp-1 c_1.inp -45.10384660417797 OK ( 9.15 sec) c_2.inp -45.68042106170795 OK ( 19.13 sec) c_3.inp -45.66762356228012 OK ( 11.54 sec) c_4.inp -45.66762356228012 OK ( 11.51 sec) c_5.inp -46.02680478900346 OK ( 6.93 sec) c_6.inp -45.65758013574595 OK ( 6.86 sec) c_gapw.inp -302.06260708401180 OK ( 16.00 sec) c_gapwxc.inp -45.66746891705026 OK ( 14.24 sec) cn_1.inp -49.27303752713816 OK ( 14.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-kp-1 (34 of 227) done in 114.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QMMM/SE/regtest-force-mixing (49 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-ls-rtp (48 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74956799 OK ( 20.28 sec) hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 19.98 sec) hbn3_1h2o_dipcor_ff.inp 13.98723226 OK ( 20.82 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.32531993 OK ( 21.19 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 19.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-slab (36 of 227) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-xc (50 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083552069 OK ( 9.91 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083417576 OK ( 29.29 sec) H2O-ADMMP-OPTX.inp -16.85527517093384 OK ( 2.70 sec) H2O-ADMMS.inp -16.85334183947308 OK ( 4.14 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905326 OK ( 29.52 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257275 OK ( 39.53 sec) O2-triplett-ADMMS.inp -31.21968910668093 OK ( 7.38 sec) H2O-ADMMS-OPTX.inp -16.85655784132819 OK ( 3.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-admm-qps (32 of 227) done in 129.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-hfx-wfn-fitting (51 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-gpw-3 H+.inp 0.01842623370778 OK ( 0.79 sec) H+.TI.inp 0.01842623370778 OK ( 0.77 sec) He2H-.inp -0.64219584509871 OK ( 0.49 sec) H+-bloechl.inp 0.01842328533384 OK ( 0.48 sec) He2H-bloechl-md.inp -0.53855807719803 OK ( 0.85 sec) He2H-bloechl.inp -0.33998448719899 OK ( 0.44 sec) H2O-bloechl.inp -17.15579833538241 OK ( 2.63 sec) H2O-bloechl-Spl.inp -17.15578542659978 OK ( 2.85 sec) H2O-bloechl-restraint.inp -17.14839328275574 OK ( 3.68 sec) CN.inp 0.751382 OK ( 0.54 sec) rsgrid-dist-1.inp -1.71460240870923 OK ( 2.16 sec) 2H2O_bsse.inp -0.000221 OK ( 1.46 sec) 2H2O_bsse_r.inp -0.000221 OK ( 0.96 sec) 3H2O_bsse.inp -1.271091 OK ( 2.98 sec) 3H2O_bsse_multi_LIST.inp -1.271091 OK ( 2.77 sec) OH-H2O-bsse.inp -0.112213 OK ( 6.49 sec) H2O-langevin-1.inp -17.14549194477159 OK ( 0.96 sec) H2O-langevin-2.inp -17.14566019283183 OK ( 0.77 sec) H2O-ref-1.inp -17.14023455321826 OK ( 1.05 sec) H2O-ref-2.inp -17.14023455852142 OK ( 0.76 sec) H2O-ata.inp -17.14619644954590 OK ( 0.90 sec) CN-lowdin.inp 1.000000 OK ( 0.55 sec) H-ROKS.inp -0.47437344090953 OK ( 0.84 sec) N-ROKS.inp -9.72861898224371 OK ( 0.98 sec) O2-ROKS.inp -31.86289250210090 OK ( 3.24 sec) H+solv1.inp -0.10460403923647 OK ( 2.33 sec) H2O-solv.inp -14.76967241572263 OK ( 2.42 sec) H2O-solv2.inp -14.76967241572262 OK ( 2.52 sec) H2O-xc_none.inp -13.34544335665425 OK ( 1.49 sec) dynamics.inp -15.53408184173001 OK ( 0.40 sec) CH3OH.inp - OK ( 0.64 sec) rsgrid-dist-2.inp -17.15330028497962 OK ( 2.04 sec) rsgrid-dist-3.inp -16.47649111001162 OK ( 2.32 sec) dynamics-2.inp -17.19699427513456 OK ( 2.32 sec) ghost_overlap.inp -17.10554013166118 OK ( 2.16 sec) ghost_overlap_vdw.inp -17.10561530236843 OK ( 2.05 sec) NO2-mulliken.inp 1.000000 OK ( 2.48 sec) NO2-lowdin.inp 1.000000 OK ( 2.37 sec) O2-UKS-GPW-relax_multip.inp -31.86509210046759 OK ( 0.86 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069235402 OK ( 6.16 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209571111 OK ( 15.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-gpw-3 (40 of 227) done in 102.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-tddfpt (52 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-ot C2H4-init.inp -12.67942274233263 OK ( 0.43 sec) C2H4.inp -13.40449179372097 OK ( 1.98 sec) He2_ddapc_constraint.inp -5.12409717641061 OK ( 2.58 sec) He2_ddapc_constraint-2.inp -45.93922432552303 OK ( 2.38 sec) He2_ddapc_constraint-3.inp -6.83736408161184 OK ( 2.78 sec) He2_none.inp -5.14307655580282 OK ( 1.29 sec) He2_none_full_all.inp -5.14633419449009 OK ( 2.91 sec) He2_none_full_single.inp -5.14635296460522 OK ( 2.38 sec) He2_none_full_inverse.inp -5.14635321489411 OK ( 2.80 sec) He2_lumos.inp - OK ( 7.31 sec) H2O-geo-ot-evals.inp -16.79779859561404 OK ( 1.30 sec) H2O-geo-ot-mols.inp -33.56384349082025 OK ( 2.39 sec) H2O-geo-ot-pdos.inp -17.11010057083334 OK ( 4.49 sec) H2O-geo-pdos.inp -17.11090886162138 OK ( 3.81 sec) H2O-geo-pdos_comp.inp -17.11090886166301 OK ( 5.18 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083330 OK ( 6.26 sec) H2O-geo-pdos_comp_list.inp -17.11090886166301 OK ( 5.12 sec) H2O-geo-ot-lumo-all.inp -17.08951226957503 OK ( 3.78 sec) sic_ddapc_rt.inp -13.49756230182999 OK ( 1.06 sec) He2_ddapc_constraint-4.inp -5.11306984458354 OK ( 2.78 sec) H2-BECKE-MD.inp -1.22343353229853 OK ( 11.80 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115980 OK ( 6.99 sec) sic_energy.inp -16.68885651350377 OK ( 0.54 sec) C2H4-elf.inp -13.40989428665442 OK ( 1.64 sec) He_a_xyz.inp -2.79892971636464 OK ( 0.25 sec) He_a_xz.inp -2.79892418663782 OK ( 0.26 sec) He_a_yz.inp -2.79892418663782 OK ( 0.28 sec) He_a_xy.inp -2.79892418663782 OK ( 0.23 sec) He_a_x.inp -2.79893091482718 OK ( 0.40 sec) He_a_y.inp -2.79893091482718 OK ( 0.24 sec) He_a_z.inp -2.79893091482718 OK ( 0.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-ot (41 of 227) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-libxc (53 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718077E-002 OK ( 0.12 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629502E-002 OK ( 0.17 sec) h2o_pint_qs_nve.inp -17.137404051108668 OK ( 10.05 sec) h2o_pint_qs_nose.inp -17.129537082523928 OK ( 10.77 sec) h2o_pint_qs_nose_restart.inp -17.129536882869264 OK ( 10.44 sec) h2o_pint_exact_harm.inp 2.8542777100474962E-003 OK ( 0.23 sec) h2o_pint_rpmd.inp 1.1503487725277858E-002 OK ( 0.21 sec) he32_only.inp -6.8432379611996024E-005 OK ( 58.00 sec) he32_only_restart.inp -6.9355037438371308E-005 OK ( 54.17 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 51.91 sec) water-in-helium-restart.inp 1.0716120146125447E-003 OK ( 52.84 sec) water-in-helium-lastforce.inp 1.0708166830830544E-003 OK ( 52.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Pimd/regtest-1 (11 of 227) done in 338.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-ps-implicit-2-2 (54 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105673131 OK ( 33.33 sec) H2plus2_implicit_md.inp -0.480570779543833 OK ( 21.64 sec) Hplus_dbl_cstr_md.inp -0.240556884150051 OK ( 12.13 sec) H2O_dbl_cstr_otcg.inp -17.21985837788911 OK ( 14.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-ps-implicit-2-1 (43 of 227) done in 84.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/ATOM/regtest-pseudo C-HF-q4.inp 0.0493498863 OK ( 18.46 sec) H-B3LYP-q1.inp 2.5421521112 OK ( 16.47 sec) O-B97-q6.inp 0.0006817004 OK ( 17.98 sec) O-PBE0-q6.inp 2055.4452335668 OK ( 30.17 sec) O_KG.inp 0.9385716528E-01 OK ( 0.07 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.12 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.40 sec) C_nlcc_3.inp 21.5229422928 OK ( 7.61 sec) C_nlcc_4.inp 1226.0173447119 OK ( 43.22 sec) upf1.inp -5.352864657647 OK ( 0.89 sec) upf2.inp -5.363886120382 OK ( 0.97 sec) ecp1.inp -5.362932801635 OK ( 0.09 sec) ecp2.inp -5.362932801635 OK ( 0.09 sec) ecp3.inp -14.882766372377 OK ( 0.11 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 ( 0.27 sec) C_grb.inp -5.360945665362 OK ( 0.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/ATOM/regtest-pseudo (37 of 227) done in 144.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-gpw-6-2 (56 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QMMM/QS/regtest-1 (55 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718461 OK ( 4.41 sec) wfn_mix_1.inp -16.04727317022517 OK ( 1.97 sec) wfn_mix_2.inp -17.19408422718461 OK ( 8.62 sec) wfn_mix_loc-0.inp -17.18852591875699 OK ( 6.16 sec) wfn_mix_loc-1.inp -16.86459883778759 OK ( 3.02 sec) wfn_mix_loc_mark-0.inp -17.18852591875699 OK ( 6.63 sec) wfn_mix_loc_mark-1.inp -16.75084004876619 OK ( 2.15 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 5.88 sec) H2O-delta-01.inp -16.81088193410584 OK ( 11.13 sec) H2O-delta-02.inp -17.17819891050733 OK ( 5.60 sec) H2O-delta-03.inp -16.81088185881394 OK ( 11.98 sec) H2O-delta-04.inp -17.17819854564469 OK ( 5.52 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 6.33 sec) H2O_added_mos_emd.inp -17.16616425765394 OK ( 3.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-rtp-3 (44 of 227) done in 88.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732555 OK ( 0.24 sec) ch2o-2.inp -5.75087368892707 OK ( 0.16 sec) ch2o-3.inp -5.75463060809440 OK ( 0.35 sec) H+.inp 0.23499952945092 OK ( 0.76 sec) ch2o-4.inp -5.75087369849492 OK ( 0.34 sec) ch2o-5.inp -5.75463063389092 OK ( 1.16 sec) ch2o.inp -5.75087391751537 OK ( 0.12 sec) ch2o-r.inp -5.75087391754637 OK ( 0.12 sec) ch2o-p.inp -5.75087391754637 OK ( 0.14 sec) co.inp -5.04980895105760 OK ( 0.06 sec) h2o-1.inp -130.55701160134777 OK ( 3.03 sec) h2o-2.inp -130.54671457542989 OK ( 2.33 sec) h2o-3.inp -130.53135445145833 OK ( 2.50 sec) h2o-4.inp -130.55701202522681 OK ( 2.88 sec) h2o.inp -130.41378131485675 OK ( 1.28 sec) h2o_hb_corr.inp -12.22019537999129 OK ( 1.76 sec) ch2o-ot1.inp -5.75817760657274 OK ( 0.22 sec) ch2o-ot2.inp -5.60300975790435 OK ( 0.21 sec) ch2o-ot3.inp -5.74238713882779 OK ( 0.19 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.21 sec) ch2o-ot6.inp -5.72519022607778 OK ( 0.17 sec) h2o-5.inp -130.55701160134777 OK ( 3.37 sec) test-lsd.inp -5.75878702495212 OK ( 0.81 sec) fa_atprop.inp -5.75463073188987 OK ( 0.30 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.11 sec) h2o_atprop.inp -130.55609411129313 OK ( 9.08 sec) h2o_md.inp -130.43511524968483 OK ( 5.10 sec) h2o_emd.inp -4.06522754234820 OK ( 2.73 sec) h2o_rtp.inp -4.06552855730937 OK ( 0.98 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 3.51 sec) h2o_hb_corr_1.inp -12.22019537999129 OK ( 1.93 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 1.92 sec) h2o_disp1.inp -130.41378131485675 OK ( 1.61 sec) h2o_disp2.inp -130.75835613183949 OK ( 1.85 sec) h2o_disp3.inp -130.76542984866686 OK ( 7.96 sec) h2o-6.inp -131.25337252595818 OK ( 7.48 sec) h2o-7.inp -131.26536755467666 OK ( 9.40 sec) h2o-atprop1.inp -130.77763634728402 OK ( 11.24 sec) h2o-atprop2.inp -131.68099550861820 OK ( 11.56 sec) h2o-atprop3.inp -131.33465894123015 OK ( 6.91 sec) c_kp1.inp -13.76936383448729 OK ( 10.62 sec) c_kp2.inp -13.76786043591554 OK ( 10.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/DFTB/regtest-scc (38 of 227) done in 139.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-lvlshift (58 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-gpw-1 Ar.inp -21.04944232945006 OK ( 0.71 sec) NO2_lsd.inp -41.80953286582599 OK ( 2.07 sec) Ar-2.inp -21.04944232945006 OK ( 0.74 sec) Ar-3.inp -21.04610871679238 OK ( 0.56 sec) H2O_tddfpt.inp - OK ( 3.22 sec) H2O-tddfpt-saop.inp -17.25120086999037 OK ( 7.79 sec) Ar-4.inp -21.02354170107186 OK ( 1.57 sec) Ar-5.inp -20.99356122928001 OK ( 0.65 sec) pyridine.inp -57.88808977114640 OK ( 1.89 sec) Ar-12.inp -20.98454527375586 OK ( 0.21 sec) Ar-6.inp -63.10192148105190 OK ( 0.53 sec) Ar-7.inp -63.10192148105186 OK ( 0.48 sec) Ar-8.inp -63.10192148105187 OK ( 0.44 sec) Ar-9.inp -63.29915444324063 OK ( 0.91 sec) Ar-10.inp -63.29916456439322 OK ( 0.70 sec) Ar-11.inp -63.29916456439325 OK ( 0.75 sec) Ar-13.inp -21.19887771998747 OK ( 1.82 sec) K2.inp -0.37652979291129 OK ( 1.58 sec) H2.inp -1.06345574964568 OK ( 0.34 sec) H2O-geoopt.inp -17.15265558923486 OK ( 1.56 sec) H2O-fixed.inp -17.15247383311388 OK ( 1.40 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.74 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.65 sec) H2-inpp.inp - OK ( 0.45 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.49 sec) core_pp_1.inp -17.06757316657722 OK ( 0.28 sec) core_pp_2.inp -16.52445511125475 OK ( 0.43 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.08 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.49 sec) Ar-fine-1.inp -21.10344502369165 OK ( 0.35 sec) H2O-none.inp -17.64549062021285 OK ( 0.31 sec) H2O-noheader.inp -17.64549062021284 OK ( 0.27 sec) h4.t1.inp -2.09271001057167 OK ( 0.39 sec) h4.t2.inp -1.16908577342979 OK ( 0.48 sec) h4.t3.inp -2.02728809228231 OK ( 0.46 sec) h4.t4.inp 2.20545334176726 OK ( 0.65 sec) h4.t5.inp -2.09271001057167 OK ( 0.44 sec) h2.t1.inp -1.13667556231480 OK ( 4.77 sec) h2.t2.inp -1.13667556231480 OK ( 4.86 sec) Li2-0-SCF-PBE.inp -3.49794779473779 OK ( 20.91 sec) Li2-1-nSCF-EV.inp -3.56444711606908 OK ( 0.75 sec) Li2-2-nSCF-EV93.inp -3.88603502173859 OK ( 0.83 sec) Li2-3-nSCF-EV93.inp 0.054495957291 OK ( 0.88 sec) Li2-4-nSCF-EV93.inp -0.128988862489 OK ( 0.75 sec) Ne_debug.inp -34.33457110273915 OK ( 2.38 sec) ghost_md.inp 0.00000000000000 OK ( 2.59 sec) hf.inp -19.51410572392072 OK ( 0.25 sec) He_PBE.inp -1.14398524502663 OK ( 0.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-gpw-1 (42 of 227) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-12 (57 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-plus_u (59 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.03330689863471 OK ( 5.87 sec) argon06.inp -85.19494678034604 OK ( 3.25 sec) argon07.inp -85.02985035983617 OK ( 7.12 sec) argon08.inp -85.02799062154806 OK ( 7.17 sec) argon09.inp -85.03363749232176 OK ( 3.90 sec) argon10.inp -85.03362446785526 OK ( 4.00 sec) argon11.inp -84.67837136853494 OK ( 7.65 sec) argon12.inp -84.67843111943687 OK ( 10.42 sec) argon13.inp -84.82011382775001 OK ( 6.25 sec) argon14.inp -84.69943317947251 OK ( 3.73 sec) argon-beef.inp -42.46387625350550 OK ( 12.51 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.43 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 2.26 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 7.12 sec) dftd3bj_t4.inp -84.2983390350 OK ( 4.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-dft-vdw-corr-3 (45 of 227) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-embed (60 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954554 OK ( 0.85 sec) base2.inp -4.08611630192434 OK ( 3.71 sec) base3.inp -4.08519715577319 OK ( 7.83 sec) str1.inp -4.08612900850098 OK ( 10.22 sec) str2.inp -32.67544573650540 OK ( 65.78 sec) str3.inp -4.08521550626912 OK ( 64.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/DFTB/regtest-scc-2 (39 of 227) done in 155.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-ps-implicit-1-3 (61 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543639 OK ( 0.56 sec) geo_opt_cg_2pnt.inp -35.282422123859824 OK ( 0.41 sec) geo_opt_cg_fit.inp -35.282422125840000 OK ( 1.03 sec) geo_opt_cg_gold.inp -35.282422125930871 OK ( 0.88 sec) geo_opt_lbfgs.inp -35.282422125160970 OK ( 0.28 sec) cell_opt_direct_bfgs.inp -35.644084205321519 OK ( 0.88 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340747 OK ( 0.90 sec) cell_opt_direct_cg_gold.inp -35.644084195146860 OK ( 2.55 sec) cell_opt_direct_lbfgs.inp -35.644084204264423 OK ( 0.42 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653685 OK ( 3.65 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084151290862 OK ( 1.81 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203938753 OK ( 4.11 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084195393788 OK ( 2.90 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084129986524 OK ( 1.18 sec) cs_geo_opt_bfgs.inp -34.165775691655021 OK ( 0.42 sec) cs_geo_opt_cg_2pnt.inp -34.165775860242015 OK ( 0.52 sec) cs_geo_opt_cg_fit.inp -34.165775838192310 OK ( 1.35 sec) cs_geo_opt_cg_gold.inp -34.165775835825642 OK ( 1.34 sec) cs_geo_opt_lbfgs.inp -34.165775670048298 OK ( 0.32 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233462 OK ( 0.70 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869048977 OK ( 0.81 sec) cs_cell_opt_direct_cg_gold.inp -34.187395869392745 OK ( 2.99 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212206 OK ( 0.35 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767918 OK ( 2.22 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395705217114 OK ( 1.03 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859425628 OK ( 2.36 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395865520742 OK ( 1.94 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395837402725 OK ( 1.47 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266753 OK ( 0.54 sec) cell_sym_cubic.inp -129.122479140377635 OK ( 2.94 sec) cell_sym_hexagonal.inp -129.052065326405540 OK ( 3.20 sec) cell_sym_monoclinic.inp -129.286370321316809 OK ( 3.17 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702768756 OK ( 2.79 sec) cell_sym_none.inp -129.286370308305379 OK ( 3.10 sec) cell_sym_orthorhombic.inp -129.286369452781543 OK ( 2.85 sec) cell_sym_rhombohedral.inp -129.034371050822784 OK ( 2.54 sec) cell_sym_tetragonal_ab.inp -129.236924440461621 OK ( 2.54 sec) cell_sym_tetragonal_ac.inp -129.221951267715497 OK ( 2.81 sec) cell_sym_tetragonal_bc.inp -129.123186086826905 OK ( 2.75 sec) cell_sym_tetragonal.inp -129.236924460367959 OK ( 2.75 sec) cell_sym_triclinic.inp -129.286370353975087 OK ( 3.50 sec) cell_opt_constraint_none.inp -1210.562919202754529 OK ( 1.61 sec) cell_opt_constraint_xy.inp -1210.460826328620215 OK ( 2.46 sec) cell_opt_constraint_z.inp -1210.524637046944235 OK ( 1.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-opt (46 of 227) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-admm-4 (62 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104414315 OK ( 15.47 sec) H2-block-02.inp -5.92585104414315 OK ( 15.43 sec) H2-block-03.inp -5.92585104414315 OK ( 14.56 sec) H2-block-04.inp -5.92585104414315 OK ( 15.72 sec) H2-block-05.inp -6.05772455347402 OK ( 3.98 sec) H2-block-06.inp -5.79943194406138 OK ( 30.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-hfx-block (47 of 227) done in 98.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.02 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.03 sec) 1He_PBE0.inp -2.894541926125 OK ( 0.03 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.03 sec) 3He_PBE.inp -1.898978064584 OK ( 0.04 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 ( 0.03 sec) 1Ne_PBE.inp -128.831202892088 OK ( 0.03 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.03 sec) 1Ne_PBE0.inp -128.836041444428 OK ( 0.04 sec) 1Ne_PBEsol0.inp -128.596981446281 OK ( 0.03 sec) 1H2_PBE.inp -1.15888443194966 OK ( 14.48 sec) 3H2_PBE.inp -0.79527067237464 OK ( 23.53 sec) 1H2_PBEsol.inp -1.14060061541862 OK ( 15.06 sec) 3H2_PBEsol.inp -0.77570074529717 OK ( 25.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-xc (50 of 227) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-gw-ic-model (64 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/ATOM/regtest-1 (63 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964072625 OK ( 13.23 sec) CH3-PBE0.inp -7.36936246289275 OK ( 8.94 sec) CH3-PBE0_TC.inp -7.35880126708415 OK ( 24.75 sec) CH4-HSE06.inp -8.07752172778364 OK ( 9.43 sec) CH4-PBE0.inp -8.07859057522355 OK ( 7.59 sec) CH4-PBE0_TC.inp -8.06493647353884 OK ( 15.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-hfx-wfn-fitting (51 of 227) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-almo-md (65 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055463 OK ( 3.83 sec) H2O-ls-emd-ewindow.inp 0.05293807927655 OK ( 2.95 sec) H2O-ls-emd-ngs.inp -17.02550719537104 OK ( 1.49 sec) H2O-ls-rtp-bch.inp -17.08907706661389 OK ( 1.73 sec) H2O-ls-rtp.inp -17.08907732640686 OK ( 2.65 sec) H2O-ls-rtp-scf-restart.inp -17.08907732640686 OK ( 0.80 sec) H2O-ls-emd-scf-restart.inp -17.08906866055463 OK ( 1.31 sec) H2O-ls-emd-mcweeny.inp -17.08906866055450 OK ( 3.29 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336019 OK ( 1.50 sec) emd-KG.inp -18.11820168793887 OK ( 1.86 sec) H2plus-ls-rtp.inp -0.52809706445746 OK ( 2.09 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 1.98 sec) H2O-ls-emd-mixing.inp -17.08894042535881 OK ( 6.53 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556817138 OK ( 66.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-ls-rtp (48 of 227) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-pao-1 (66 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886947 OK ( 26.06 sec) H2O_mixed_periodic_planar.inp -17.23057683721554 OK ( 30.95 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192665 OK ( 18.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-ps-implicit-2-2 (54 of 227) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-ri-mp2 (67 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.604250E+00 OK ( 3.15 sec) H2O_tddfpt-t-1.inp 0.304926E+00 OK ( 4.88 sec) NO_tddfpt-s-1.inp 0.403576E+00 OK ( 12.41 sec) NO_tddfpt-t-1.inp 0.370438E+00 OK ( 12.72 sec) H2O_tddfpt-s-2.inp 0.547986E+00 OK ( 3.49 sec) H2O_tddfpt-t-2.inp 0.548674E+00 OK ( 4.23 sec) NO_tddfpt-t-2.inp 0.409701E+00 OK ( 12.60 sec) H2O_tddfpt-s-3.inp 0.549866E+00 OK ( 3.29 sec) H2O_tddfpt-t-3.inp 0.588369E+00 OK ( 4.75 sec) NO_tddfpt-s-3.inp 0.504784E+00 OK ( 10.94 sec) NO_tddfpt-t-3.inp 0.443382E+00 OK ( 13.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-tddfpt (52 of 227) done in 91.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.664207876421E+03 OK ( 98.31 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 22.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QMMM/SE/regtest-force-mixing (49 of 227) done in 123.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-almo-2 (68 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205272041 OK ( 0.32 sec) H2O-qmmm-gauss-1.inp -16.70851092183910 OK ( 4.91 sec) H2O-qmmm-gauss-2.inp -16.86188849951898 OK ( 0.79 sec) H2O-qmmm-gauss-3.inp -16.83342020737359 OK ( 1.04 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 2.01 sec) H2O-qmmm-gauss-5.inp -16.86188849951898 OK ( 0.77 sec) H2O-qmmm-gauss-6.inp -16.78375982392697 OK ( 0.70 sec) H2O-qmmm-gauss-7.inp -16.89896479547879 OK ( 0.69 sec) H2O-qmmm-gauss-8.inp -16.87501328402680 OK ( 0.70 sec) H2O-qmmm-gauss-9.inp -16.69361998788067 OK ( 0.59 sec) H2O-qmmm-gauss-10.inp -16.76034008277381 OK ( 0.76 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 1.12 sec) H2O-qmmm-gauss-12.inp -16.85836829399451 OK ( 0.81 sec) H2O-qmmm-gauss-13.inp -16.67363982385438 OK ( 1.74 sec) H2O-qmmm-none-1.inp -16.8984814277 OK ( 1.53 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 3.49 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 0.72 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 1.35 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 1.64 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 2.64 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 3.02 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414134167 OK ( 14.83 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620359774 OK ( 21.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QMMM/QS/regtest-1 (55 of 227) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-nonortho (69 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388133892 OK ( 2.01 sec) H2O-rks-otcg.inp 0.00810424612616 OK ( 2.69 sec) H2O-uks-diag.inp 0.00708260994890 OK ( 1.87 sec) H2O-uks-otcg.inp 0.00708256763206 OK ( 3.49 sec) H2O-rks-diag-mulliken.inp 0.04016461184314 OK ( 1.99 sec) H2O-rks-otcg-mulliken.inp 0.04016161503016 OK ( 3.09 sec) H2O-uks-diag-mulliken.inp 0.04340477284229 OK ( 2.26 sec) H2O-uks-otcg-mulliken.inp 0.04340807278131 OK ( 3.21 sec) H2O-rks-diag-lowdin.inp 0.03063888608549 OK ( 0.93 sec) H2O-rks-otcg-lowdin.inp 0.03063889566710 OK ( 0.27 sec) H2O-uks-diag-lowdin.inp 0.03279091877786 OK ( 1.20 sec) H2O-uks-otcg-lowdin.inp 0.03279099851129 OK ( 1.61 sec) H2O-rks-u_ramping.inp 0.04016157923702 OK ( 6.18 sec) H2O-uks-u_ramping.inp 0.04016672580284 OK ( 10.98 sec) H2O-rks-u_ramping_reset.inp 0.04016030390108 OK ( 8.54 sec) H2O-uks-u_ramping_reset.inp 0.04016518528689 OK ( 14.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-plus_u (59 of 227) done in 71.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249488 OK ( 16.16 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698964 OK ( 15.95 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272540 OK ( 15.98 sec) si8_noort_broy_wc_direct_ene.inp 555.1772186843 OK ( 16.05 sec) si8_lsd_broy_stm.inp -30.92831595105482 OK ( 5.64 sec) si8_lsd_broy_wc_ene.inp 1440.4657846061 OK ( 4.53 sec) si8_lsd_broy_wc.inp 2032.3804955303 OK ( 4.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-gpw-6-2 (56 of 227) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-7-2 (72 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-gapw-4 (70 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QMMM/SE/regtest (71 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581146 OK ( 4.73 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251469096 OK ( 3.88 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833454132 OK ( 2.91 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251473407 OK ( 7.05 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581145 OK ( 4.09 sec) H2O-hybrid-tpssh_libxc.inp -76.40464600997491 OK ( 4.42 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833454520 OK ( 6.58 sec) H2O-tpssx_libxc.inp -33.88300963207323 OK ( 2.42 sec) diamond_br89_libxc_uks.inp -11.06581614935769 OK ( 36.15 sec) diamond_br89_libxc.inp -11.06581614935770 OK ( 18.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-libxc (53 of 227) done in 96.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 1.59 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 1.45 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.12 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.11 sec) water_massive.inp -0.643671130284E+01 OK ( 0.96 sec) water_3_dist_startC.inp -0.145189973903E-03 OK ( 1.81 sec) acn-3.inp - OK ( 1.03 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.24 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.15 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.22 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.22 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 0.77 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.39 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 1.17 sec) test_pair.inp -0.138093943980071 OK ( 0.07 sec) test_ub1.inp 3.217393655177664 OK ( 0.02 sec) test_ub2.inp 2.580760859555949 OK ( 0.02 sec) mfi.inp 0.433855168086E+00 OK ( 0.97 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 1.67 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 1.98 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 1.69 sec) H2O-constr_1_ext.inp -0.215250233164E-04 OK ( 0.17 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.19 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.45 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.42 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 1.86 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 1.79 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 1.56 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 1.53 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 1.52 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 1.60 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 1.53 sec) water_3_dist_2_restr.inp 0.705966204145E-03 OK ( 1.59 sec) interface.inp -0.582242994901E+00 OK ( 0.11 sec) interface-2.inp - OK ( 0.09 sec) mfi_geo.inp 0.1229559807 OK ( 0.70 sec) mfi_geo2.inp 0.0119785072 OK ( 1.27 sec) mfi_geo3.inp 0.0000039863 OK ( 1.62 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.79 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.87 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.83 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.86 sec) argon_opt_cell.inp -0.1961398034 OK ( 8.34 sec) argon_opt_cell_ks.inp -0.1951729576 OK ( 6.58 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 1.26 sec) Si_tersoff.inp -4.9278652447 OK ( 2.28 sec) nptf_ortho.inp -0.168009364660E+01 OK ( 0.60 sec) nptf_ortho_screen.inp -0.168087079523E+01 OK ( 0.53 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.12 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.13 sec) ch4legendre.inp 0.000337730329915 OK ( 0.01 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-12 (57 of 227) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-hfx-periodic (74 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109222237 OK ( 9.82 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 9.78 sec) c2h2-gpw-off.inp -12.47387109222237 OK ( 10.28 sec) c2h2-gpw-off.inp 0.261219 OK ( 9.83 sec) c2h2-gpw-reduce.inp -12.47387109222237 OK ( 10.09 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 10.22 sec) c2h2-gpw-restore.inp -12.47387109222236 OK ( 10.50 sec) c2h2-gpw-restore.inp 0.261219 OK ( 9.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-lvlshift (58 of 227) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-hybrid-4 (75 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-nmr-uks-1 (73 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.40 OK ( 28.30 sec) IC_wavefunction_update.inp -2.50 OK ( 21.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-gw-ic-model (64 of 227) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-gapw (76 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/ATOM/regtest-1 Ac.inp -24338.791030114287 OK ( 0.13 sec) Ag.inp -5315.691187428898 OK ( 0.48 sec) Al.inp -242.815232497788 OK ( 0.28 sec) Am.inp -30427.792798442544 OK ( 0.61 sec) Ar.inp -526.694446799818 OK ( 0.25 sec) As.inp -2260.822276847676 OK ( 0.39 sec) At.inp -21838.167125322823 OK ( 0.09 sec) Au.inp -19017.203789898380 OK ( 0.18 sec) Ba.inp -8135.267022793054 OK ( 0.12 sec) Be.inp -12.028666750855 OK ( 0.09 sec) Bi.inp -21538.492056252817 OK ( 0.66 sec) B.inp -24.642996122822 OK ( 0.31 sec) Bk.inp -29092.102935137125 OK ( 0.31 sec) Br.inp -2573.230344502086 OK ( 0.07 sec) Ca.inp -36.624348718726 OK ( 0.07 sec) Cd.inp -4755.162250522527 OK ( 0.04 sec) Ce.inp -7580.953295739644 OK ( 0.18 sec) Cf.inp -32945.088998311221 OK ( 0.12 sec) C.inp -37.800453482379 OK ( 0.25 sec) Cl.inp -12.014421996940 OK ( 0.08 sec) Cm.inp -32145.587504856019 OK ( 0.13 sec) Co.inp -1380.064008932945 OK ( 0.28 sec) Cr.inp -1048.280115347604 OK ( 0.28 sec) Cs.inp -7783.852858867039 OK ( 0.41 sec) Cu.inp -1660.947580362267 OK ( 0.51 sec) Dy.inp -12424.359254432462 OK ( 0.45 sec) Er.inp -13365.376348109830 OK ( 0.37 sec) Es.inp -28975.418149043620 OK ( 0.03 sec) Eu.inp -11038.900942216282 OK ( 0.41 sec) Fe.inp -1269.185907354048 OK ( 0.06 sec) F.inp -24.155930244393 OK ( 0.08 sec) Fm.inp -31274.345815344743 OK ( 0.30 sec) Fr.inp -24256.533496930708 OK ( 0.31 sec) Ga.inp -141.305136524845 OK ( 0.10 sec) Gd.inp -10382.687670791600 OK ( 0.19 sec) Ge.inp -2076.605271023542 OK ( 0.59 sec) He.inp -2.855160426154 OK ( 0.03 sec) Hf.inp -14315.157855084748 OK ( 0.30 sec) Hg.inp -18489.969415112209 OK ( 0.62 sec) H.inp -0.457648648451 OK ( 0.04 sec) Ho.inp -12061.463640656406 OK ( 0.36 sec) I.inp -6277.337937891361 OK ( 0.03 sec) In.inp -5742.002592064524 OK ( 0.38 sec) Ir.inp -16809.392853649359 OK ( 0.50 sec) K.inp -599.894767798058 OK ( 0.03 sec) Kr.inp -1202.238539503378 OK ( 0.19 sec) La.inp -8907.178393447990 OK ( 0.11 sec) Li.inp -7.448964316275 OK ( 0.03 sec) Lr.inp -33560.761446558696 OK ( 0.17 sec) Lu.inp -13847.754838320010 OK ( 0.15 sec) Md.inp -32034.920390459149 OK ( 0.18 sec) Mg.inp -199.838235999813 OK ( 0.03 sec) Mn.inp -1148.426745992359 OK ( 0.22 sec) Mo.inp -7.280764062212 OK ( 0.08 sec) Na.inp -162.164361900050 OK ( 0.62 sec) Nb.inp -3788.706944734606 OK ( 0.17 sec) Nd.inp -9285.360557295493 OK ( 0.58 sec) Ne.inp -128.741292431383 OK ( 0.45 sec) Ni.inp -1507.584369129011 OK ( 0.42 sec) N.inp -54.324392743876 OK ( 0.13 sec) No.inp -32781.062987846984 OK ( 0.10 sec) Np.inp -26324.227023421918 OK ( 0.11 sec) O.inp -74.916452218172 OK ( 0.08 sec) Os.inp -16293.593739778908 OK ( 0.28 sec) Pa.inp -25009.637645804298 OK ( 0.24 sec) Pb.inp -19523.620036653563 OK ( 0.42 sec) Pd.inp -4937.941493761921 OK ( 0.48 sec) P.inp -341.025422074612 OK ( 0.73 sec) Pm.inp -9651.249736044902 OK ( 0.29 sec) Po.inp -20670.502303047473 OK ( 0.26 sec) Pr.inp -8895.969300207913 OK ( 0.25 sec) Pt.inp -16995.855824396443 OK ( 0.22 sec) Pu.inp -27028.459891878927 OK ( 0.46 sec) Ra.inp -14723.104398983773 OK ( 0.14 sec) Rb.inp -2936.319637163676 OK ( 0.49 sec) Re.inp -15779.783125021466 OK ( 0.12 sec) Rh.inp -4682.991529519687 OK ( 0.07 sec) Rn.inp -21819.776384259450 OK ( 0.52 sec) Ru.inp -4438.882360361498 OK ( 0.30 sec) Sb.inp -6310.230407621430 OK ( 0.28 sec) Sc.inp -758.665287388328 OK ( 0.29 sec) Se.inp -2401.120959563853 OK ( 0.34 sec) Si.inp -289.360567005379 OK ( 0.28 sec) S.inp -398.093297681922 OK ( 0.26 sec) Sm.inp -10038.122558654833 OK ( 0.49 sec) Sn.inp -6019.814831869672 OK ( 0.28 sec) Sr.inp -3129.388218546495 OK ( 0.20 sec) Ta.inp -14795.474901677384 OK ( 0.29 sec) Tb.inp -11229.649115708393 OK ( 0.20 sec) Tc.inp -4206.714144398884 OK ( 0.12 sec) Te.inp -6614.277191170427 OK ( 0.40 sec) Th.inp -24362.665311389956 OK ( 0.42 sec) Ti.inp -849.069869775764 OK ( 0.26 sec) Tl.inp -18964.980392422662 OK ( 0.13 sec) Tm.inp -12943.673231341274 OK ( 0.47 sec) U.inp -25598.130377186171 OK ( 0.72 sec) V.inp -941.660675122608 OK ( 0.08 sec) W.inp -15283.018032218442 OK ( 0.34 sec) Xe.inp -5307.534782330834 OK ( 0.18 sec) Yb.inp -13395.794054369188 OK ( 0.27 sec) Y.inp -3333.557345854186 OK ( 0.12 sec) Zn.inp -1699.535304184784 OK ( 0.07 sec) Zr.inp -3536.662607697577 OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/ATOM/regtest-1 (63 of 227) done in 62.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525916 OK ( 6.20 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448824593 OK ( 4.94 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205540840 OK ( 4.66 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448824594 OK ( 5.03 sec) MD-1.inp -8.09070010110668 OK ( 18.52 sec) MD-2_OT.inp -8.08815690727661 OK ( 18.13 sec) MD-2_no_OT.inp -8.08817594712531 OK ( 18.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-admm-4 (62 of 227) done in 79.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845206653777 OK ( 12.83 sec) almo-md-full-x-then-scf.inp -136.986095053499355 OK ( 18.79 sec) almo-md-no-aspc.inp -136.473484271103189 OK ( 6.26 sec) xalmo-scf-md.inp -136.705599282831798 OK ( 12.37 sec) almo-md.inp -136.622582483465862 OK ( 6.85 sec) almo-md-wannier.inp -136.473478972490170 OK ( 4.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-almo-md (65 of 227) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/SE/regtest-2-2 (79 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-nmr-6 (77 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-ot-1 (78 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012413 OK ( 19.96 sec) Ar_mixed_planar.inp -21.07446762463987 OK ( 18.09 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739781 OK ( 3.34 sec) Ar_spatial_dep_dielec.inp -33.08869360710990 OK ( 11.63 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132565 OK ( 37.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-ps-implicit-1-3 (61 of 227) done in 94.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-gapw-1 (80 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966911984 OK ( 1.22 sec) H2_pao_exp.inp -1.160920889690757 OK ( 12.56 sec) H2_pao_fock.inp -1.160920879043627 OK ( 12.03 sec) H2_pao_rotinv.inp -1.160920882471216 OK ( 3.34 sec) H2_pao_gth.inp -1.160920853940944 OK ( 8.16 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 5.69 sec) H2_pao_exp_checkgrad.inp - OK ( 1.86 sec) H2_pao_fock_checkgrad.inp - OK ( 3.60 sec) H2_pao_rotinv_checkgrad.inp - OK ( 2.26 sec) H2_pao_gth_checkgrad.inp - OK ( 6.47 sec) H2_pao_fock_checkforces.inp - OK ( 4.45 sec) H2_pao_rotinv_checkforces.inp - OK ( 4.15 sec) H2O_hybrid_ML.inp -17.187378917394675 OK ( 1.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-pao-1 (66 of 227) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-ps-implicit-1-1 (81 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420359 OK ( 0.19 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482420373 OK ( 0.18 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549280 OK ( 0.38 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310782 OK ( 0.39 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672444 OK ( 0.45 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547742051 OK ( 0.44 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333527 OK ( 0.48 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839765 OK ( 0.47 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699309 OK ( 0.60 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934863 OK ( 0.56 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535879 OK ( 0.34 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410247 OK ( 0.35 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843913 OK ( 0.52 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997863 OK ( 0.45 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055678 OK ( 0.53 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735339 OK ( 0.60 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106147 OK ( 0.81 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522631 OK ( 0.70 sec) UO2-switch2binary_restart-1.inp -77.426302152734991 OK ( 0.51 sec) UO2-switch2binary_restart-2.inp -77.379440574248122 OK ( 0.50 sec) UO2-switch2binary_restart-3.inp -77.372160495540001 OK ( 0.52 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184095763635 OK ( 0.81 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600911559372 OK ( 0.53 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969662520681 OK ( 0.80 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440297889293475 OK ( 0.97 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246616984 OK ( 1.29 sec) UO2-2x2x2-genpot_units.inp -77.461096432231258 OK ( 0.48 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232709 OK ( 0.35 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309727 OK ( 0.69 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722501 OK ( 0.54 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219568 OK ( 0.78 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455289 OK ( 0.40 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101376 OK ( 0.62 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618113 OK ( 0.50 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020460178 OK ( 0.85 sec) UO2-2x2x2-cascade-1.inp -77.223324647988477 OK ( 3.19 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455260 OK ( 0.33 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043115093 OK ( 0.50 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089781 OK ( 0.38 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549266 OK ( 0.37 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266449 OK ( 0.56 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972937 OK ( 0.62 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232652 OK ( 0.37 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377226 OK ( 0.57 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543786 OK ( 0.38 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549252 OK ( 0.34 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915152 OK ( 0.50 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499231 OK ( 0.39 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070694 OK ( 0.46 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774066857 OK ( 0.23 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070850 OK ( 0.27 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827845270 OK ( 0.90 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827851579 OK ( 0.27 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827854677 OK ( 0.32 sec) UO2-4x4x4-fixd.inp -619.588154772232997 OK ( 0.81 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 1.48 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 1.42 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 1.96 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 1.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-7-2 (72 of 227) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-pao-4 (82 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-nonortho graphite.inp -0.192814784434E+02 OK ( 1.57 sec) graphite2.inp -0.192700098864E+02 OK ( 1.60 sec) graphite3.inp -0.192814784449E+02 OK ( 1.47 sec) graphite-stm.inp - OK ( 11.74 sec) graphite-lumo.inp -15.517030 OK ( 3.46 sec) graph_b111.inp 2.15955388E+01 OK ( 16.50 sec) graph_b111_gapw.inp 1.70661153E+01 OK ( 25.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-nonortho (69 of 227) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-pod (83 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414224 OK ( 0.74 sec) H2O-gapw-all.inp -75.88129901176887 OK ( 1.14 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.48 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.48 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.39 sec) H2O-gapwxc-gth.inp -17.16421780562204 OK ( 1.60 sec) H2S-gapw.inp -11.26886317833893 OK ( 0.73 sec) HF_gapw_all_LB.inp -98.78814781394652 OK ( 0.92 sec) OF_gapw_all_lsd_LB.inp -174.10093735008667 OK ( 2.07 sec) H-gapw-all.inp -0.49303180665610 OK ( 0.47 sec) He2-all.inp -5.00398521082517 OK ( 0.91 sec) He2-all-md.inp -5.02915069972334 OK ( 3.79 sec) H2O-gapw-gth-pvh.inp -17.16034506414223 OK ( 0.94 sec) H2O-gapw-all_noortho.inp -75.88145710711665 OK ( 1.81 sec) H2O-gapw-all_localize_noortho.inp 7.0317611595 OK ( 0.61 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 0.69 sec) Be_GAPW.inp -14.78558413889769 OK ( 0.98 sec) Na_atom.inp -154.80563563673911 OK ( 3.30 sec) h2o_dist.inp -17.10541211310302 OK ( 2.29 sec) H2S-gapw-gop.inp -11.25667348915698 OK ( 2.29 sec) H2S-gapw-ot.inp -11.03318649902718 OK ( 0.68 sec) H2S-gapw-gop-ot.inp -11.25777225793827 OK ( 2.07 sec) xrd.inp - OK ( 1.55 sec) HF_gapw_TPSS.inp -100.48458714803964 OK ( 18.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-gapw (76 of 227) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-5 (84 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 2.24 sec) CH4-PBE0_TC.inp -7.94392207396066 OK ( 6.92 sec) CH3-PBE0_TC.inp -7.34351803812913 OK ( 7.08 sec) CH3-PBE0_TC_LRC.inp -7.35848767040133 OK ( 11.83 sec) CH4-PBE0_TC_LRC.inp -7.96099821194761 OK ( 9.48 sec) farming-1.inp - OK ( 13.17 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853463 OK ( 2.01 sec) Ne-periodic-shortrange.inp -772.98184640121019 OK ( 11.45 sec) wB97X-V.inp -1.11098988553660 OK ( 4.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-hybrid-4 (75 of 227) done in 73.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-gapw-4 CO.inp -111.98853660284725 OK ( 0.75 sec) CO_xastpxfh.inp -92.34078808086288 OK ( 2.19 sec) CO_xastpxfh_locall.inp -92.76703520816109 OK ( 2.97 sec) CO_xastpxfh_150Ry.inp -92.84739365620381 OK ( 4.29 sec) CO_xastpxfh_pdos.inp -92.34078808086288 OK ( 3.16 sec) H2O_gpw.inp -17.10774257571102 OK ( 3.49 sec) Ne-BP.inp -128.04346037104068 OK ( 3.31 sec) H2O_gpw_full_gapw.inp -17.10774257571093 OK ( 3.32 sec) H2O_Onopaw.inp -17.10774257571051 OK ( 3.63 sec) H2O_allnopaw.inp -16.14000416614321 OK ( 14.06 sec) H2O_Hnopaw_pp.inp -14.67461511721818 OK ( 0.50 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 1.98 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 1.82 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 2.06 sec) H2O_Onopaw_gop.inp -17.10699808931050 OK ( 3.60 sec) Fe.inp -1169.32261586004074 OK ( 0.91 sec) H2O_constant_extpot_GAPW.inp -17.15693243216041 OK ( 4.87 sec) H2O_uniform_efield_GAPW.inp -17.15696477358601 OK ( 9.10 sec) O2_xas_beta_spin.inp -20.79715367779688 OK ( 6.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-gapw-4 (70 of 227) done in 80.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504308852 OK ( 3.21 sec) H2O-trunc-auto.inp -75.99943504308852 OK ( 3.17 sec) H2O-coul-0.inp -76.02314790926965 OK ( 3.04 sec) H2O-trunc-auto-md.inp -0.752385976527E+02 OK ( 5.77 sec) CH3-trunc-auto.inp -39.13005530521969 OK ( 3.92 sec) CH3-trunc-1.inp -39.36116309814673 OK ( 4.72 sec) CH3-trunc-auto-md.inp -0.387264302054E+02 OK ( 8.80 sec) CH3-coul-0.inp -39.39910229689057 OK ( 4.95 sec) h2o-respa.inp -76.02310918726197 OK ( 21.99 sec) h2o-respa_restart.inp -76.02267217092317 OK ( 13.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-hfx-periodic (74 of 227) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-almo-1 (87 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-nmr-1 (85 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.67 sec) mol.inp -0.713831957463E+02 OK ( 21.95 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.24 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.23 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.04 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.06 sec) water_3_fdbg.inp -348.94150458005089 OK ( 1.24 sec) water_3_fdbg_inv.inp -352.12828908277044 OK ( 1.42 sec) water_3_full.inp -12.8190719912 OK ( 0.79 sec) water_3_full_num.inp -12.8190719693 OK ( 0.82 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 4.18 sec) water_3_walls.inp -0.127764135533E+02 OK ( 4.57 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 4.03 sec) zwitt.inp -0.336338875788E+02 OK ( 4.06 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 8.04 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 6.97 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 7.84 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 9.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QMMM/SE/regtest (71 of 227) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-1-4 (88 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681176E+03 OK ( 6.71 sec) O2-UKS-NMR-2.inp 0.681851E+03 OK ( 6.51 sec) O2-UKS-NMR-3.inp 0.681173E+03 OK ( 5.89 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 2.69 sec) O2-UKS-NMR-5.inp 0.681793E+03 OK ( 6.37 sec) O2-UKS-NMR-6.inp 0.681804E+03 OK ( 6.56 sec) O2-UKS-NMR-7.inp 0.681341E+03 OK ( 6.32 sec) O2-UKS-NMR-8.inp 0.681851E+03 OK ( 6.96 sec) O2-UKS-NMR-9.inp 0.681219E+03 OK ( 6.28 sec) O2-UKS-NMR-10.inp 0.681338E+03 OK ( 6.28 sec) O2-UKS-NMR-11.inp 0.681796E+03 OK ( 6.27 sec) O2-UKS-NMR-12.inp 0.680232E+03 OK ( 6.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-nmr-uks-1 (73 of 227) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/SE/regtest-3-4 (89 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-ot-2 (86 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649992146 OK ( 3.97 sec) almo-no-deloc.inp -137.557304848837759 OK ( 3.46 sec) s-almo-no-deloc.inp -376.101195076451972 OK ( 6.49 sec) FH-chain.inp -98.108319996672066 OK ( 5.44 sec) ion-pair.inp -115.006279649267299 OK ( 40.19 sec) LiF.inp -127.539319485655568 OK ( 12.11 sec) zero-electron-frag.inp -98.728605260047175 OK ( 7.95 sec) matrix-iterate.inp -127.379124535900814 OK ( 14.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-almo-2 (68 of 227) done in 97.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-mp2-3 (90 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488245809 OK ( 2.98 sec) ZrF2-PM6.inp -986.05934590954735 OK ( 0.84 sec) Hg_cat.inp -17.60873200000000 OK ( 0.13 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.04 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.03 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.06 sec) Fe2.inp -841.18110698087821 OK ( 0.30 sec) FeC.inp -545.05816363206441 OK ( 0.27 sec) FeH_1cat.inp -427.83088810217509 OK ( 0.21 sec) FeH_7cat.inp -144.32569270051397 OK ( 0.17 sec) FeH_8cat.inp -46.77363824958217 OK ( 0.20 sec) FeH_9cat.inp 11798.83943644446845 OK ( 0.06 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968348764 OK ( 2.99 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488247673 OK ( 3.27 sec) CH3Cl2.inp -675.24590158166961 OK ( 1.26 sec) c2h5cl.inp -567.95662868872898 OK ( 12.28 sec) sio2.inp -655.26147156431978 OK ( 4.02 sec) stp1.inp -1789.84713338782649 OK ( 0.19 sec) stp2.inp -1866.80999960501322 OK ( 0.25 sec) stp3.inp -1830.57737362865487 OK ( 0.30 sec) stp4.inp -1855.59205973407438 OK ( 0.26 sec) stp6.inp -1789.84713338782581 OK ( 0.21 sec) scan_zn_1w_cp2k.inp -282.31129947389360 OK ( 2.39 sec) zn_1w_debug.inp -329.29454943634278 OK ( 11.36 sec) H2O-32.inp -10178.11028409501159 OK ( 6.16 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983691 OK ( 0.34 sec) 2h2o_disp1.inp -649.05174548613707 OK ( 0.21 sec) 2h2o_disp2.inp -649.05174548613707 OK ( 0.29 sec) 2h2o_disp3.inp -649.14047694571354 OK ( 0.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/SE/regtest-2-2 (79 of 227) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-sccs-2 (91 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-ot-1 H2O.inp -17.13993164015303 OK ( 1.54 sec) H2O-print.inp -17.13993164015303 OK ( 3.15 sec) H2O-OT-1.inp -17.13993288492848 OK ( 1.45 sec) H2O-OT-2.inp -17.13993271168261 OK ( 1.37 sec) H2O-OT-3.inp -17.14010565282614 OK ( 4.69 sec) H2O-OT-4.inp -17.13983663781183 OK ( 0.87 sec) H2O-OT-5.inp -17.14028119979583 OK ( 0.47 sec) H2O-OT-6.inp -17.14023441029535 OK ( 2.27 sec) H2-1.inp -0.81434928939886 OK ( 1.83 sec) H2-2.inp -0.80551808334119 OK ( 1.29 sec) H2-3.inp -0.81893458480537 OK ( 1.78 sec) Ar-14.inp -20.95260103651542 OK ( 0.38 sec) Ar-15.inp -20.94915328744441 OK ( 0.41 sec) Ar-16.inp -20.95260103651541 OK ( 0.31 sec) Ar-17.inp -20.94915310647809 OK ( 0.41 sec) Ar-18.inp -20.95260103651541 OK ( 0.32 sec) Ar-19.inp -20.94915329488925 OK ( 0.59 sec) Ar-20.inp -20.95260103651541 OK ( 0.38 sec) Ar-21.inp -20.94915329581158 OK ( 0.39 sec) H2O-7.inp -16.61131961071498 OK ( 0.41 sec) H2O-8.inp -16.81098264028681 OK ( 1.47 sec) H2O-9.inp -16.81101028499616 OK ( 0.89 sec) H2O-10.inp -16.81101154767016 OK ( 1.11 sec) H2O-OT-ASPC-1.inp -17.13993294716181 OK ( 2.56 sec) H2O-OT-ASPC-2.inp -17.13994191007623 OK ( 1.71 sec) H2O-OT-ASPC-3.inp -17.13994199188305 OK ( 2.35 sec) H2O-OT-ASPC-4.inp -17.13994198373086 OK ( 2.23 sec) H2O-OT-ASPC-5.inp -17.13993068757215 OK ( 1.17 sec) H2O-OT-ASPC-6.inp -17.13941008471565 OK ( 1.07 sec) H2O-bs_input.inp -17.13993294311398 OK ( 1.02 sec) H2O-broyden-1.inp -17.16150836007281 OK ( 2.72 sec) H2O-broyden-2.inp -17.16049548007317 OK ( 2.40 sec) H2O-inverse_up.inp -17.14017488226970 OK ( 2.02 sec) H2O-magnetic.inp 0.00000000 OK ( 0.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-ot-1 (78 of 227) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-dm-ls-scf-3 (92 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 2.64 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 1.45 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 3.10 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 2.63 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 1.84 sec) no-gapw-1.inp 0.243661E+04 OK ( 5.84 sec) no-gapw-2.inp 0.134947E+05 OK ( 2.54 sec) no-gapw-3.inp 0.135134E+05 OK ( 3.24 sec) no-gapw-4.inp 0.380131E+03 OK ( 5.30 sec) no-gapw-5.inp 0.163574E+05 OK ( 1.81 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 2.72 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 3.02 sec) no-gapw-1-distributed.inp 0.243668E+04 OK ( 5.47 sec) no-gapw-1-replicated.inp 0.239542E+04 OK ( 5.26 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 2.23 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 2.07 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 1.59 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 1.28 sec) no-gapw-gpw-1.inp 0.162122E+04 OK ( 1.24 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.50 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 3.19 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 3.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-nmr-6 (77 of 227) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-hole-funct (93 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.056222251243579 OK ( 21.76 sec) RI_MP2_H2O_MME.inp -17.054236985658864 OK ( 3.49 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399834351 OK ( 5.70 sec) RI_MP2_CH3.inp -7.285019528816028 OK ( 25.09 sec) opt_basis_O_ext_init.inp -0.09704622632000 OK ( 9.98 sec) opt_basis_O_auto_gen.inp -0.09700205689827 OK ( 11.07 sec) opt_basis_O_num_func.inp -0.09706589489787 OK ( 9.72 sec) RI_MP2_CH3_auto.inp -7.284947608511056 OK ( 26.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-ri-mp2 (67 of 227) done in 117.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/MC/regtest (94 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049549434 OK ( 14.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-sccs-2 (91 of 227) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/SE/regtest-3-2 (95 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005039 OK ( 7.24 sec) H2_dist_0.9_pao.inp -1.153696829898624 OK ( 8.05 sec) H2_dist_1.2_pao.inp -1.105593015894110 OK ( 6.38 sec) H2_dist_0.9_GP.inp -1.153605590904733 OK ( 0.67 sec) H2_dist_0.9_NN.inp -1.153602373735901 OK ( 2.72 sec) H2_dist_0.9_LAZY.inp -1.153510619355065 OK ( 0.68 sec) H2_GP_pot_checkforces.inp - OK ( 4.75 sec) H2_GP_overlap_checkforces.inp - OK ( 4.30 sec) H2_GP_r12_checkforces.inp - OK ( 4.90 sec) H2_LAZY_checkforces.inp - OK ( 5.40 sec) H2_NN_r12_checkforces.inp - OK ( 7.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-pao-4 (82 of 227) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-bs (96 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725418655 OK ( 7.50 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726265902 OK ( 8.06 sec) Ar_mixed_cuboidal.inp -21.07447022552327 OK ( 18.72 sec) Ar_mixed_cylindrical.inp -21.07447169544875 OK ( 19.48 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467315 OK ( 2.00 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467314 OK ( 2.03 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550815 OK ( 6.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-ps-implicit-1-1 (81 of 227) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-dft-filtermat (97 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-gapw-1 CO.inp -110.24233125204944 OK ( 0.37 sec) CO_xastphh.inp -100.25171072119568 OK ( 0.71 sec) CO_xastphh_r.inp -90.51322995242415 OK ( 1.45 sec) CO_xastpfh.inp -79.09997117400293 OK ( 2.13 sec) CH3SH_xastpfh_overlap.inp -430.51912534155241 OK ( 17.93 sec) CH3SH_xastpfh_list.inp -430.51907934798362 OK ( 4.78 sec) c8_pmix_gapw_all.inp -302.63376739633435 OK ( 7.66 sec) c8_pmix_gapw_all_xashh.inp -297.77088288755084 OK ( 5.93 sec) c8_broy_gapw_all.inp -303.76231051465862 OK ( 1.73 sec) c8_broy_gapw_all_xashh.inp -296.95066303781067 OK ( 15.03 sec) CO_xastpfh_gsot.inp -79.09997113686610 OK ( 3.12 sec) CO_xastpflex.inp -104.77564814885869 OK ( 7.59 sec) CO_xastpflex_c0.3l0.7.inp -96.35028432804444 OK ( 1.18 sec) CO_xastpflex_c0.3.inp -96.24333752602730 OK ( 1.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-gapw-1 (80 of 227) done in 77.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200878434 OK ( 8.32 sec) CH3_GPW.inp -7.299545145780590 OK ( 15.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-mp2-3 (90 of 227) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-gpw-7 (99 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-nmr-4 (98 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-almo-1 almo-x.inp -137.653122944336531 OK ( 2.84 sec) almo-guess.inp -137.653042893416256 OK ( 7.34 sec) almo-scf.inp -137.652214083887600 OK ( 7.84 sec) almo-d.inp -85.963944793676845 OK ( 14.10 sec) almo-fullx.inp -137.653899517584364 OK ( 3.78 sec) almo-fullx-then-scf.inp -137.653043387705907 OK ( 5.64 sec) almo-then-wannier.inp -137.653091046048417 OK ( 4.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-almo-1 (87 of 227) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-pol (100 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 2.81 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 2.27 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 3.00 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 2.79 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 2.52 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 3.02 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 3.13 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 3.02 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 3.19 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 2.90 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 2.81 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 2.74 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 3.06 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 2.85 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 10.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-nmr-1 (85 of 227) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-6 (101 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668801228 OK ( 7.68 sec) Al2O3.inp -202.455703790514235 OK ( 6.17 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 3.86 sec) Co_complex.inp -134.129933981053000 OK ( 2.05 sec) N3_rp_md.inp -270.165560049589089 OK ( 13.37 sec) N3_dp_md.inp -270.165693708850768 OK ( 13.85 sec) N3_rp_dp_md.inp -270.165612978410365 OK ( 13.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/SE/regtest-3-4 (89 of 227) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-ps-implicit-1-2 (102 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 1.03 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818487 OK ( 5.24 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106187 OK ( 2.17 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 1.68 sec) multipole_dipole.dbg_f_real.inp -0.386351982869721 OK ( 2.01 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345748 OK ( 3.31 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 1.91 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 5.29 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621700 OK ( 3.76 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.63 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.36 sec) multipole_ch_dip.dbg_st.inp 0.0000000140 OK ( 2.05 sec) multipole_ch_dip_qu.dbg_st.inp 0.0000000363 OK ( 1.26 sec) multipole_ch_qu.dbg_st.inp 0.0000000514 OK ( 1.12 sec) multipole_charge.dbg_st.inp 0.0000000017 OK ( 0.30 sec) multipole_dip_qu.dbg_st.inp 0.0000000326 OK ( 1.21 sec) multipole_dipole.dbg_st.inp 0.0000000107 OK ( 2.23 sec) multipole_quadrupole.dbg_st.inp 0.0000000579 OK ( 2.49 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 1.50 sec) water_charge_array.inp -0.396436748361E-03 OK ( 1.14 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 1.07 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 0.92 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 1.68 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 1.73 sec) argon_atprop.inp -0.211229963864E+00 OK ( 1.20 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 1.79 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 4.01 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 0.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-1-4 (88 of 227) done in 65.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931218 OK ( 4.50 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832470 OK ( 5.47 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710761742 OK ( 0.92 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850055909 OK ( 0.93 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290239776 OK ( 0.34 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605727967 OK ( 2.12 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854821465 OK ( 1.08 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835243 OK ( 6.33 sec) CH_GV09_1.0.inp -4.43307760726185 OK ( 10.42 sec) H2O_GV09_1.0.inp -13.36025091212357 OK ( 11.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-hole-funct (93 of 227) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-dft-vdw-corr-2 (104 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 0.43 sec) H2O-32-dftb-ls-8.inp -65.156509052448342 OK ( 0.48 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112373 OK ( 0.36 sec) H2_curvy-1.inp -27.808687287777033 OK ( 2.11 sec) H2_curvy-2.inp -27.808687287777047 OK ( 5.81 sec) H2_curvy-3.inp -27.808687287777040 OK ( 2.19 sec) H2O-chebyshev-01.inp -32.574187281046832 OK ( 1.29 sec) H2O-ewindow-01.inp -17.178459065016838 OK ( 8.44 sec) H2O-dft-ecube.inp -51.496123150108943 OK ( 5.93 sec) H2O-dipole.inp 0.48621123 OK ( 4.57 sec) H2O-restart-write.inp -51.496123150108950 OK ( 4.44 sec) H2O-restart-read.inp -51.496123419141654 OK ( 1.97 sec) H2O-restart-read-curvy.inp -51.496124074418262 OK ( 2.69 sec) H2O-curvy-prop.inp -17.163926787927863 OK ( 4.56 sec) H2O-dftb-tc2-1.inp -65.156509353902891 OK ( 0.36 sec) H2O-dftb-tc2-2.inp -65.156509348964960 OK ( 0.41 sec) ch4_DIIS-TRS4.inp -7.995026750654137 OK ( 0.68 sec) cho_DIIS-TRS4.inp -22.137028020221496 OK ( 1.17 sec) C_TRS4.inp -5.308406047988590 OK ( 3.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-dm-ls-scf-3 (92 of 227) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-sparsity (105 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 19.46 sec) JAC_us.inp -0.123302841454E+03 OK ( 20.73 sec) JAC_gen.inp -0.125331681881E+03 OK ( 17.61 sec) arginine.inp 0.109450724370E+00 OK ( 0.26 sec) arginine0.inp 0.115267385339E+00 OK ( 0.25 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.23 sec) water_reord.inp 0.183700943310E-02 OK ( 1.66 sec) phenobenz.inp 0.218738848257E+00 OK ( 0.33 sec) liquid.inp -0.857747949868E+02 OK ( 1.66 sec) wat125.inp -0.201482786158E+01 OK ( 0.58 sec) wat125_Tanneal.inp 125.767 OK ( 0.67 sec) wat125_Tanneal_restart.inp 443.013 OK ( 0.64 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 0.91 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.11 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.10 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.35 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 1.22 sec) acn-2.inp - OK ( 0.92 sec) H2OFe-5_75-2.inp - OK ( 0.64 sec) I3.inp 0.130398739829E+02 OK ( 0.22 sec) water_tip4p.inp -0.111390529409E-01 OK ( 1.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-5 (84 of 227) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-admm-2 (106 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/SE/regtest-2-1 (103 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-ot-2 N3-1.inp -29.59821176173585 OK ( 0.40 sec) N3-2.inp -29.65932125329779 OK ( 1.70 sec) N3-3.inp -29.49104040715239 OK ( 2.11 sec) N3-4.inp -29.21393266861308 OK ( 2.19 sec) N3-5.inp -29.50636857427869 OK ( 3.99 sec) N3-6.inp -29.47155900801560 OK ( 2.19 sec) N3-7.inp -29.34245996476339 OK ( 3.07 sec) N3-8.inp -27.49588880557986 OK ( 1.97 sec) N3-9.inp -29.51855189544886 OK ( 1.71 sec) N3-10.inp -29.76885496572380 OK ( 1.28 sec) H2O-sic-ad-1.inp -16.09479367270069 OK ( 0.69 sec) H2O-sic-ad-2.inp -16.19211475612122 OK ( 0.87 sec) H-1.inp -0.48747822927140 OK ( 0.35 sec) H-2.inp -0.48747588716604 OK ( 0.36 sec) H2O-1.inp -15.42239209734337 OK ( 0.31 sec) H2O.inp -17.16150637178149 OK ( 1.25 sec) H2O-dist-1.inp -34.28553811387584 OK ( 0.64 sec) H2O-dist-2.inp -34.28553811387584 OK ( 0.61 sec) H2O-dist-3.inp -34.28553811387584 OK ( 0.68 sec) H2O-dist-4.inp -34.28553811387586 OK ( 0.73 sec) H2O-dist-8.inp -33.47012389900129 OK ( 0.25 sec) H2_trip.inp -0.71619563505473 OK ( 0.79 sec) C-sic-1.inp -5.25260234791281 OK ( 1.64 sec) C-sic-2.inp -5.28420620593517 OK ( 1.07 sec) C_ot.inp -5.33746454516253 OK ( 0.42 sec) C_fermi.inp -5.34109284627944 OK ( 0.41 sec) Al_fermi.inp -8.17296838750618 OK ( 2.42 sec) H2O-plan-2.inp - OK ( 1.87 sec) H2O-plan-3.inp - OK ( 20.99 sec) H2O-broy.inp -15.92280592861540 OK ( 0.69 sec) H2O-dist-17.inp -33.47012389900131 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-ot-2 (86 of 227) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-double-hybrid-2 (107 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216396064 OK ( 3.60 sec) si8_broy_kry.inp -31.06534449862151 OK ( 5.41 sec) si8_broy_kry_r.inp -31.06537126804687 OK ( 11.63 sec) H2O-meta-mindisp.inp -0.171442928644E+02 OK ( 3.51 sec) H2O-meta-mindisp2.inp -0.171500041399E+02 OK ( 4.10 sec) si8_broy_lsd.inp -31.14863007675819 OK ( 6.09 sec) md-01.inp -0.116386167908E+01 OK ( 5.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-gpw-7 (99 of 227) done in 44.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833295957 OK ( 8.17 sec) cu2cl6_m3_std.inp -169.43148292213135 OK ( 8.39 sec) cu2cl6_m1_clp6cud9.inp -183.98920658853646 OK ( 8.41 sec) cu2cl6_m3_clp6cud9.inp -183.76051966163473 OK ( 8.09 sec) o2.inp -31.67129696552306 OK ( 11.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-bs (96 of 227) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-dm-ls-scf-1 (109 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641282940 OK ( 8.90 sec) Si_bulk8-2.inp -31.297821641252323 OK ( 8.81 sec) Si_bulk8-3.inp -31.297821641285889 OK ( 8.52 sec) Si_bulk8-4.inp -31.297821641258768 OK ( 8.36 sec) Si_bulk8-5.inp -31.297821640848881 OK ( 8.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-dft-filtermat (97 of 227) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-admm-dm (110 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636385555770 OK ( 17.43 sec) H2O_H2_pbe_mp2.inp -18.317851247003212 OK ( 21.28 sec) H2O_H2_pbe_rpa_restart.inp -18.361086670577620 OK ( 7.93 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805911524 OK ( 53.10 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711927 OK ( 10.66 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558192 OK ( 10.72 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244876 OK ( 19.13 sec) H2O_H2_pbe_grid.inp -18.324624975505927 OK ( 15.92 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387297 OK ( 8.11 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378215 OK ( 7.92 sec) H_H_given_embed.inp -0.490806789474797 OK ( 3.18 sec) H2O_H2_pbe_baerends_uks.inp -18.324676016766201 OK ( 26.68 sec) H2O_H2_pbe_FAB.inp -18.382658543409367 OK ( 22.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-embed (60 of 227) done in 230.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-md-extrap (111 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/SE/regtest (108 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 0.89 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 2.62 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 2.73 sec) o2-gapw-uks-1.inp 0.754417E+03 OK ( 7.00 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 0.72 sec) c2h2_list-1.inp 0.287950E+03 OK ( 3.90 sec) no_list-1.inp 0.105739E+04 OK ( 5.29 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 5.06 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 7.75 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 3.53 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 1.96 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 2.38 sec) o2-gapw-uks-restart-1.inp 0.754417E+03 OK ( 6.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-nmr-4 (98 of 227) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-double-hybrid-3 (112 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.02 sec) O2.inp -23.350344185743431 OK ( 3.33 sec) H2O-3.inp -23.374149178307960 OK ( 9.06 sec) N3-rp_colvar.inp -270.215634431171907 OK ( 12.75 sec) Periclase.inp -44.998481897022884 OK ( 3.83 sec) Periclase_2.inp -42.823082275746856 OK ( 8.23 sec) H2O-MNDO-KDSOd.inp -351.37908064005410 OK ( 2.73 sec) LM-KSDO.inp -5270.28169316245112 OK ( 5.49 sec) LM-KSDO-D.inp -5270.37710158077516 OK ( 8.24 sec) SiO2.inp -2190.75485634810047 OK ( 11.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/SE/regtest-3-2 (95 of 227) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-ps-implicit-2-3 (113 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 2.13 sec) MC_QS_restart.inp -51.34909000 OK ( 2.95 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 2.88 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 2.49 sec) GEMC_swap_box1.inp 0.55872200 OK ( 2.02 sec) canonical.inp 0.55333815 OK ( 0.24 sec) canonical_bias.inp 0.38566238 OK ( 0.54 sec) virial.inp -.723498E+03 OK ( 0.69 sec) hmc.inp -2.49775342 OK ( 19.44 sec) MC_QS_cluster.inp -123.50714373337361 OK ( 42.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/MC/regtest (94 of 227) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-gpw-2-2 (114 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.13 sec) H2OandI-dangchang.inp -0.264972264737E+01 OK ( 20.67 sec) deca_cg.inp -0.710872118265616 OK ( 0.50 sec) deca_sc.inp -0.252779471272460 OK ( 0.72 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.05 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.10 sec) nacl_cg.inp -160.303854183949881 OK ( 3.53 sec) nacl_sc.inp -160.303854183861347 OK ( 5.32 sec) quartz_cg.inp 0.110910625643E+02 OK ( 13.33 sec) quartz_sc.inp 0.110910625668E+02 OK ( 13.88 sec) flibe.inp -0.117512040363E+01 OK ( 0.21 sec) fli_small1.inp 1.310083443876858 OK ( 0.04 sec) fli_small2.inp -0.280532103030175 OK ( 0.05 sec) fli_small3.inp -0.204261021617205 OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-pol (100 of 227) done in 64.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587665 OK ( 1.05 sec) Ar-ref-2.inp -42.09263109461521 OK ( 1.40 sec) Ar-ref-3.inp -42.11488990470020 OK ( 9.76 sec) Ar-ref-4.inp -42.28547136845754 OK ( 12.38 sec) Ar-ref-5.inp -42.11488990470017 OK ( 4.23 sec) Ar-ref-6.inp -42.28547136845752 OK ( 5.21 sec) Ar-ref-7.inp -42.28547136845751 OK ( 5.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-sparsity (105 of 227) done in 43.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596212970 OK ( 15.36 sec) hellium-pbe-4A.inp -4.96152027219944 OK ( 31.02 sec) hellium-pbe-5A.inp -4.96149931113632 OK ( 22.14 sec) ethylene-pbe-4A.inp -26.56120428551344 OK ( 15.55 sec) furane-pbe-4A.inp -80.83277822270709 OK ( 46.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-pod (83 of 227) done in 133.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-epr-1 (115 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-3 (117 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-4 (116 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 2.15 sec) dftd3_t5.inp -0.00012095226817 OK ( 2.01 sec) dftd3_t6.inp -84.2986351038 OK ( 4.44 sec) dftd3_t7.inp -84.2986244998 OK ( 4.48 sec) dftd3_t8.inp -0.00115782786021 OK ( 7.09 sec) dftd3_t9.inp -0.00115772641844 OK ( 2.69 sec) dftd3_t10.inp -0.00117296325816 OK ( 2.54 sec) dftd3_t11.inp -84.2986400085 OK ( 4.89 sec) dftd3_t12.inp -0.00117296325816 OK ( 2.95 sec) dftd3_t13.inp -0.00045037056834 OK ( 0.75 sec) dftd3_t14.inp -0.00022349123009 OK ( 0.80 sec) argon01.inp -85.04629442522659 OK ( 1.61 sec) argon02.inp -85.20827670474659 OK ( 1.50 sec) argon03.inp -84.84223598446214 OK ( 2.63 sec) argon04.inp -84.50690854765949 OK ( 1.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-dft-vdw-corr-2 (104 of 227) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-hybrid-3 (118 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-md-extrap extrap-1.inp -34.29743948288447 OK ( 1.29 sec) extrap-2.inp -34.29743973262726 OK ( 1.50 sec) extrap-3.inp -34.29743973259224 OK ( 1.69 sec) extrap-4.inp -23.96820372058745 OK ( 1.63 sec) extrap-5.inp -34.29743973259222 OK ( 1.50 sec) extrap-6.inp -34.29743996643139 OK ( 1.60 sec) extrap-7.inp -24.76644638274718 OK ( 1.66 sec) extrap-8.inp -34.29743818524955 OK ( 1.33 sec) extrap-9.inp -34.29743969070997 OK ( 1.81 sec) extrap-10.inp -34.29743973259223 OK ( 1.58 sec) extrap-1-far.inp -34.03789137521020 OK ( 1.36 sec) extrap-2-far.inp -34.03789135561561 OK ( 1.45 sec) extrap-3-far.inp -34.03789135566727 OK ( 1.48 sec) extrap-4-far.inp -34.03789135566566 OK ( 1.63 sec) extrap-5-far.inp -34.03789135566727 OK ( 1.53 sec) extrap-6-far.inp -34.03789123925028 OK ( 1.50 sec) extrap-7-far.inp -34.03789133026785 OK ( 1.46 sec) extrap-8-far.inp -34.03789135566643 OK ( 1.24 sec) extrap-9-far.inp -34.03789156693587 OK ( 1.72 sec) extrap-10-far.inp -34.03789135566727 OK ( 1.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-md-extrap (111 of 227) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-excl-R (119 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 1.48 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 1.58 sec) JAC_distr.inp -0.123353543684E+03 OK ( 21.23 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.44 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.14 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 1.26 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.71 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 3.97 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.83 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.24 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.14 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 0.65 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 0.73 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 0.72 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 1.43 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 1.53 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 1.62 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 1.72 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 1.80 sec) cubane_15.inp 0.1143720633 OK ( 0.69 sec) cubane_0.inp 0.1143720633 OK ( 0.78 sec) cf_genpot_debug.inp - OK ( 0.27 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 2.55 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 1.51 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.77 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.11 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.10 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.12 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.53 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.52 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.53 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.55 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-6 (101 of 227) done in 63.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273358 OK ( 0.07 sec) c2h4.inp -311.78373390456750 OK ( 0.15 sec) ch2o.inp -475.58698781898659 OK ( 0.12 sec) ch4.inp -180.05471494670991 OK ( 0.10 sec) ch4-restart.inp -180.05471494670991 OK ( 0.04 sec) h2o.inp -348.56201315272017 OK ( 0.46 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.54 sec) h2op.inp -325.35457974557704 OK ( 0.10 sec) hcn.inp -346.49686119222838 OK ( 0.12 sec) hf.inp -499.98506659307856 OK ( 0.29 sec) nh4.inp -256.98965446201566 OK ( 0.17 sec) st.inp -2068.33296097919128 OK ( 0.85 sec) ch4-ot.inp -180.05385433112983 OK ( 0.27 sec) h2o_lsd-ot.inp -348.56201309940315 OK ( 5.69 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509795 OK ( 0.50 sec) NO2-ROKS.inp -746.41195758854053 OK ( 0.46 sec) hf_z.inp -499.28113628477740 OK ( 0.26 sec) h2o_meta.inp -0.127588615393E+02 OK ( 3.61 sec) H2O-PDDG.inp -327.87747718063770 OK ( 0.08 sec) b2h6_pm6.inp -191.26932146375535 OK ( 0.34 sec) ch2o_pm6.inp -440.23051289700749 OK ( 0.25 sec) hcn_pm6.inp -314.52868313880828 OK ( 0.19 sec) md.inp -233.396761017509334 OK ( 4.08 sec) O2-ROKS-PM6.inp -580.14588779285600 OK ( 0.55 sec) hcl.inp -279.22122951626665 OK ( 4.49 sec) hcl_ot.inp -279.22471953339755 OK ( 11.70 sec) hcl_z.inp -279.21403016786417 OK ( 3.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/SE/regtest-2-1 (103 of 227) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-excl-G (121 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246289275 OK ( 7.76 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080372851 OK ( 8.31 sec) CH3-BP-CAUCHY.inp -7.36936246289274 OK ( 7.77 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080372850 OK ( 8.83 sec) CH4-BP-MO_DIAG.inp -8.07859057522357 OK ( 5.46 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522356 OK ( 4.80 sec) CH4-BP-NONE.inp -8.07630758920046 OK ( 4.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-admm-2 (106 of 227) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/ATOM/regtest-2 (122 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055041152 OK ( 1.46 sec) H2-big-2.inp -27.808422055528279 OK ( 1.35 sec) H2-big-3.inp -27.808586398678845 OK ( 1.56 sec) H2-big-4.inp -27.808505168773831 OK ( 1.45 sec) H2-big-5.inp -18.233645147453608 OK ( 0.71 sec) H2-big-6.inp -18.233645147453608 OK ( 0.63 sec) H2-big-7.inp -27.808422055041152 OK ( 2.69 sec) H2-big-8.inp -27.808422055041152 OK ( 2.63 sec) H2-big-9.inp -27.808395635731475 OK ( 1.45 sec) H2-big-10.inp -27.861568649965481 OK ( 6.22 sec) H2-big-11.inp -27.861590313795727 OK ( 11.70 sec) H2-big-12.inp -27.808422055041159 OK ( 1.52 sec) H2O-32-se-ls-2.inp -91.844809918019422 OK ( 1.21 sec) H2-big-nimages.inp -27.808422055041159 OK ( 1.50 sec) H2O-32-dftb-ls-2.inp -32.574187281046825 OK ( 0.33 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537354 OK ( 1.23 sec) H2O-32-dftb-ls-3.inp -65.156508566365304 OK ( 0.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-dm-ls-scf-1 (109 of 227) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-lrigpw (123 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797545 OK ( 7.35 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672461 OK ( 8.76 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209011 OK ( 11.24 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230254 OK ( 1.87 sec) Ar_neumann.inp -21.07453252008565 OK ( 26.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-ps-implicit-1-2 (102 of 227) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-lrigpw-2 (124 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QMMM/QS/regtest-3 (120 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/SE/regtest H2O-MNDO.inp -351.41062851273358 OK ( 0.06 sec) c2h4.inp -311.78373390456750 OK ( 0.08 sec) ch2o.inp -475.58698781898755 OK ( 0.12 sec) ch4.inp -180.05471494670991 OK ( 0.07 sec) ch4-restart.inp -180.05471494670991 OK ( 0.06 sec) h2o.inp -348.56201315272000 OK ( 0.33 sec) h2o_lsd.inp -348.56201315083564 OK ( 0.36 sec) h2op.inp -325.35457974557704 OK ( 0.11 sec) hcn.inp -346.49686119222838 OK ( 0.09 sec) hf.inp -499.98506659307861 OK ( 0.30 sec) nh4.inp -256.98965446201555 OK ( 0.37 sec) st.inp -2068.33296096496042 OK ( 1.21 sec) ch4-ot.inp -180.05385433112991 OK ( 0.31 sec) h2o_lsd-ot.inp -348.56201309940354 OK ( 5.88 sec) O-ROKS.inp -316.09951999999998 OK ( 0.04 sec) O2-ROKS.inp -641.56947944509773 OK ( 0.37 sec) NO2-ROKS.inp -746.41195754911598 OK ( 0.38 sec) c2h4_rm1.inp -306.76506723638983 OK ( 0.08 sec) h2op_2.inp -329.25843416312529 OK ( 1.06 sec) h2po4.inp -2630.34613336731400 OK ( 3.99 sec) geom.inp -5484.98115383717322 OK ( 5.68 sec) b2h6_pm6.inp -191.26932146375435 OK ( 0.36 sec) ch2o_pm6.inp -440.23051289700857 OK ( 0.22 sec) hcn_pm6.inp -314.52868313880640 OK ( 0.18 sec) H2O-MNDOD.inp -351.41062850631897 OK ( 0.36 sec) hcl.inp -277.98253318495529 OK ( 0.08 sec) brcl.inp -421.70439235613446 OK ( 0.14 sec) sih_x.inp -96.26092844300443 OK ( 0.07 sec) sih_y.inp -96.26092844300446 OK ( 0.08 sec) tio.inp -349.24954119989445 OK ( 0.12 sec) tio_noheader.inp -349.24954119989445 OK ( 0.10 sec) H2O-MNDO-si.inp -351.41062850810101 OK ( 0.06 sec) H2O-MNDO-si-nc.inp -351.41062851273358 OK ( 0.10 sec) h2o_gks.inp -312.50238362395925 OK ( 0.09 sec) h2o_gks_p.inp -312.50255232278306 OK ( 1.26 sec) h2o_gks_e.inp -312.28506268668906 OK ( 1.07 sec) ice-ewald-mol.inp -2502.02061965270059 OK ( 0.61 sec) ice-ewald-nomol.inp -2502.02061965270059 OK ( 0.58 sec) ice-ewald-r_cut.inp -2502.01852258319150 OK ( 0.48 sec) dimer_atprop.inp -697.08211512092225 OK ( 1.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/SE/regtest (108 of 227) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-admm-3 (125 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245524877 OK ( 8.13 sec) CH3-BP-NONE_DM.inp -7.36784986949236 OK ( 7.98 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787150447 OK ( 9.04 sec) CH4-BP-NONE_DM.inp -8.07630758920065 OK ( 5.37 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364429 OK ( 5.50 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448824595 OK ( 4.34 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554813 OK ( 5.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-admm-dm (110 of 227) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-gw-cubic (126 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.407240364456356 OK ( 27.84 sec) H2O_DSD-BLYP.inp -76.445481876244145 OK ( 30.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-double-hybrid-2 (107 of 227) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-double-hybrid-1 (127 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134796 OK ( 26.82 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400041281 OK ( 14.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-ps-implicit-2-3 (113 of 227) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-mp2-4 (128 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.418589977568729 OK ( 19.06 sec) CH3_B2PLYP_allelec.inp -39.776989558289081 OK ( 26.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-double-hybrid-3 (112 of 227) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-sym-3 (129 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674841392 OK ( 4.22 sec) H2O-meta.inp -17.16168353864566 OK ( 4.25 sec) H2O-meta_res0.inp -17.16173774136354 OK ( 1.77 sec) H2O-meta_res1.inp -17.16200759021188 OK ( 1.00 sec) H2O-meta_res2.inp -17.16019189138903 OK ( 2.45 sec) H2O-meta_res3.inp -17.16211383661781 OK ( 2.49 sec) H2O-tpss.inp -34.47564039699694 OK ( 1.74 sec) H2O-tpss_new.inp -34.47564039699694 OK ( 1.70 sec) farming.inp - OK ( 5.11 sec) H2O-meta_coord.inp -0.171568202244E+02 OK ( 4.40 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 2.26 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 2.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-gpw-2-2 (114 of 227) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-gpw-6-4 (130 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590100 OK ( 0.14 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 ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.13 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535281 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.17 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 ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-excl-R (119 of 227) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/LIBTEST (131 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.20 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 ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.15 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-excl-G (121 of 227) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-5-vib (132 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.19 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 0.75 sec) nh3-meta-ref.inp - OK ( 0.40 sec) nh3-meta-ref2.inp - OK ( 0.13 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 0.72 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 0.75 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 0.58 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 0.61 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 0.64 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 0.68 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 1.16 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.09 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.23 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.25 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.20 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.22 sec) H2O-restraint_3x3.inp 0.769155421055E-03 OK ( 0.10 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.28 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.28 sec) loop.inp -0.110975214201E+01 OK ( 0.49 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.17 sec) cyhex.inp 0.334467445119E-01 OK ( 0.19 sec) cycbut.inp 0.146699955633E+00 OK ( 0.18 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.10 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.09 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.12 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.10 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.11 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.12 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.13 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.12 sec) acn_respa.inp -0.161228239673E+00 OK ( 1.07 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.20 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.45 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.20 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.16 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.20 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 0.70 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 0.73 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.18 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.12 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 0.67 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 0.70 sec) nh3-meta-walks_1r.inp 0.955868401521E-02 OK ( 0.74 sec) nh3-meta-walks_2r.inp 0.146633526491E-01 OK ( 0.66 sec) H2O-meta-combine.inp 0.103117811762E-02 OK ( 0.17 sec) lewis.inp -25.423499443424973 OK ( 0.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-4 (116 of 227) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-hfx-stress (133 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.17 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.38 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.20 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.64 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.25 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.35 sec) al2o3.inp -0.281494799779E+03 OK ( 0.82 sec) al2o3-res.inp -0.281518554272E+03 OK ( 2.59 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.35 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.36 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.48 sec) nh3_dist_npt.inp -0.612567549412E+00 OK ( 0.57 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.24 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.27 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.28 sec) cu_eam_3.inp -0.089118611086518 OK ( 2.85 sec) NaCl.inp -0.754271873807E+02 OK ( 0.56 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.61 sec) water_2_TS.inp -0.0007023080 OK ( 3.54 sec) water_2_TS_CG.inp -0.0034700359 OK ( 7.50 sec) argon.inp -0.0001787063 OK ( 2.29 sec) 2d_pot.inp -0.3565450054 OK ( 0.06 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.38 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.40 sec) ace_ala_nme-amber.inp -0.1257394724 OK ( 0.31 sec) agpt.inp -0.292077327941E+01 OK ( 0.76 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.13 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-2019-06-14_19-41-27/tests/Fist/regtest-3 (117 of 227) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-admm-1 (134 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.30 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 ( 0.09 sec) F_2.inp -24.171954774816 OK ( 0.10 sec) F_3.inp -24.171954774816 OK ( 0.10 sec) F_4.inp -23.517790822115 OK ( 0.07 sec) F_5.inp -23.437623684262 OK ( 0.07 sec) U.inp -25598.253318868814 OK ( 5.94 sec) Ru.inp -15.9518066199 OK ( 2.32 sec) Ru_basis.inp -15.951806619855 OK ( 0.06 sec) Ru_conf.inp -15.9897774741 OK ( 4.30 sec) atom_1.inp -0.462506882641 OK ( 0.06 sec) atom_2.inp -0.356859139125 OK ( 0.07 sec) atom_3.inp -0.462506882641 OK ( 0.07 sec) atom_4.inp -0.146531730136 OK ( 0.09 sec) atom_5.inp -0.462506882641 OK ( 0.07 sec) atom_c1.inp -0.460470116001 OK ( 0.03 sec) atom_c2.inp -0.348633649362 OK ( 0.03 sec) atom_c3.inp -0.460470116001 OK ( 0.04 sec) atom_c4.inp -0.038182392054 OK ( 0.03 sec) atom_c5.inp -0.460470116001 OK ( 0.03 sec) slater_0.inp -2.847630187388 OK ( 0.02 sec) slater_1.inp -526.292493965898 OK ( 0.02 sec) slater_2.inp -24.243036046114 OK ( 0.27 sec) slater_3.inp -2.838751324071 OK ( 0.02 sec) slater_4.inp 8.063992740899 OK ( 0.03 sec) slater_5.inp 109583.1142107928 OK ( 0.05 sec) slater_6.inp 3762956.0617387709 OK ( 0.16 sec) slater_7.inp -2.8616551247 OK ( 0.75 sec) slater_8.inp -0.1875976021 OK ( 0.05 sec) slater_9.inp -525.7615443522 OK ( 0.24 sec) slater_10.inp -2.841058209720 OK ( 0.02 sec) Hg.inp -19601.624766751371 OK ( 2.97 sec) C.inp -37.799871796427 OK ( 0.26 sec) C_ADMM.inp -37.758721798834 OK ( 0.21 sec) C_tpss.inp -37.801438870459 OK ( 0.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/ATOM/regtest-2 (122 of 227) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-sym-4 (135 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 7.86 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 9.71 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 9.33 sec) NO2-EPR-keys-1.inp -0.137161E-02 OK ( 6.77 sec) H2Om.inp -75.90112324269241 OK ( 6.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-epr-1 (115 of 227) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-sym-2 (136 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166135154 OK ( 0.75 sec) C4H10-qmmm-gauss-1.inp -27.99615935895865 OK ( 0.51 sec) C4H10-qmmm-gauss-2.inp -14.5644203759 OK ( 0.66 sec) C4H10-qmmm-gauss-3.inp -16.28646466218870 OK ( 1.08 sec) C4H10-qmmm-gauss-4.inp -14.20640099629949 OK ( 1.18 sec) C4H10-qmmm-gauss-5.inp -14.20640099629950 OK ( 1.26 sec) C4H10-qmmm-gauss-6.inp -14.20640099629935 OK ( 1.19 sec) C4H10-qmmm-gauss-7.inp -14.93841856898772 OK ( 1.18 sec) C4H10-qmmm-gauss-9.inp -14.5593809075 OK ( 0.65 sec) C4H10-qmmm-gauss-10.inp -58.7819435512 OK ( 0.74 sec) C4H10-qmmm-gauss-11.inp -69.4186451941 OK ( 1.73 sec) C11H24-qmmm-gauss-0.inp -27.4305594837 OK ( 1.56 sec) sio2-qmmm-gauss-1.inp -487.25602647620690 OK ( 1.71 sec) sio2-qmmm-gauss-2.inp -487.31898447629737 OK ( 1.70 sec) sio2-qmmm-gauss-3.inp -488.02714101493734 OK ( 1.04 sec) constr.inp -28.2314151412 OK ( 2.93 sec) C4H10-qmmm-gauss-12.inp -14.20640099629932 OK ( 1.16 sec) constr_hb_mm.inp -30.72831524242600 OK ( 2.03 sec) constr_hb_qm.inp -30.55019251857211 OK ( 2.25 sec) water_3_dist.inp -0.171314409831E+02 OK ( 1.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QMMM/QS/regtest-3 (120 of 227) done in 33.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223442 OK ( 6.58 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401850 OK ( 3.04 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312666 OK ( 3.19 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702207 OK ( 7.66 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245459953 OK ( 2.63 sec) Li-hybrid-MCY3.inp -7.46323602712949 OK ( 11.74 sec) Ne-hybrid-MCY3.inp -128.86159937466897 OK ( 4.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-hybrid-3 (118 of 227) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-sym-5 (138 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-gapw-3 (137 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.06 sec) c_27_CdSb.inp - OK ( 0.06 sec) c_27_Cementite.inp - OK ( 0.11 sec) c_27_CNCl.inp - OK ( 0.06 sec) c_27_Co2Si.inp - OK ( 0.10 sec) c_27_CrB.inp - OK ( 0.06 sec) c_27_Cu3Sb.inp - OK ( 0.07 sec) c_27_CuSbS2.inp - OK ( 0.11 sec) c_27_CuTe.inp - OK ( 0.06 sec) c_27_Fe2C.inp - OK ( 0.06 sec) c_27_FeB.inp - OK ( 0.08 sec) c_27_FeS2.inp - OK ( 0.07 sec) c_27_Ga3Pt5.inp - OK ( 0.08 sec) c_27_GeS.inp - OK ( 0.04 sec) c_27_gPu.inp - OK ( 0.03 sec) c_27_HgCl2.inp - OK ( 0.06 sec) c_27_I2.inp - OK ( 0.03 sec) c_27_KCNS.inp - OK ( 0.08 sec) c_27_MgB2C2.inp - OK ( 0.20 sec) c_27_MgB4.inp - OK ( 0.12 sec) c_27_MnP.inp - OK ( 0.07 sec) c_27_MoPt2.inp - OK ( 0.06 sec) c_27_PbCl2.inp - OK ( 0.07 sec) c_27_PtSn4.inp - OK ( 0.06 sec) c_27_ReSi2.inp - OK ( 0.06 sec) c_27_Sb2O3.inp - OK ( 0.08 sec) c_27_Sb2S3.inp - OK ( 0.09 sec) c_27_sGa.inp - OK ( 0.03 sec) c_27_SnS.inp - OK ( 0.06 sec) c_27_SSi2.inp - OK ( 0.06 sec) c_27_TiO2.inp - OK ( 0.13 sec) c_27_TiS2.inp - OK ( 0.07 sec) c_27_TlF.inp - OK ( 0.04 sec) c_28_aHg.inp - OK ( 0.03 sec) c_28_arsenic.inp - OK ( 0.04 sec) c_28_bPo.inp - OK ( 0.04 sec) c_28_CO.inp - OK ( 0.04 sec) c_28_corundum.inp - OK ( 0.07 sec) c_28_CoU.inp - OK ( 0.04 sec) c_28_CuPt.inp - OK ( 0.06 sec) c_28_Ga4Ni.inp - OK ( 0.09 sec) c_28_NH3.inp - OK ( 0.09 sec) c_28_NiSSb.inp - OK ( 0.09 sec) c_29_Al12W.inp - OK ( 0.08 sec) c_29_aN2.inp - OK ( 0.05 sec) c_29_BC8.inp - OK ( 0.05 sec) c_29_bixbyite.inp - OK ( 0.23 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 ( 0.03 sec) c_2_P2I4.inp - OK ( 0.04 sec) c_31_aMn.inp - OK ( 0.20 sec) c_31_AsCu3S4.inp - OK ( 0.09 sec) c_31_C3Pu2.inp - OK ( 0.10 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 ( 0.11 sec) c_31_MgSnCu4.inp - OK ( 0.10 sec) c_31_SiF4.inp - OK ( 0.05 sec) c_31_sulvanite.inp - OK ( 0.08 sec) c_31_zincblende.inp - OK ( 0.05 sec) c_32_Ag2O.inp - OK ( 0.07 sec) c_32_aPo.inp - OK ( 0.04 sec) c_32_aReO3.inp - OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-sym-3 (129 of 227) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-ri-laplace-mp2 (139 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198121 OK ( 5.14 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522356 OK ( 4.87 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105474 OK ( 5.24 sec) CH4-BP-CAUCHY.inp -8.07859057522356 OK ( 4.60 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105474 OK ( 4.84 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554813 OK ( 5.83 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003349601 OK ( 5.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-admm-3 (125 of 227) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-sym-1 (140 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664195 OK ( 1.60 sec) c8_broy.inp -43.77621008751564 OK ( 1.65 sec) c8_broy_gop.inp -44.22132785406089 OK ( 3.22 sec) c8_broy_gapw.inp -41.31719460954845 OK ( 3.27 sec) c8_broy_gapw_gop.inp -41.82739236901944 OK ( 6.67 sec) Ne_nlcc_md.inp -70.15254024270206 OK ( 5.13 sec) c8_broy_elpa.inp -43.77621008751768 OK ( 1.66 sec) Ne_GAPW_nlcc_md.inp -70.17028025545554 OK ( 4.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-gpw-6-4 (130 of 227) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-cdft-4-3 (141 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.05 sec) c_17_rutile.inp - OK ( 0.06 sec) c_17_sCrFe.inp - OK ( 0.22 sec) c_17_SeTl.inp - OK ( 0.07 sec) c_17_Si2U3.inp - OK ( 0.09 sec) c_17_SiU3.inp - OK ( 0.06 sec) c_17_TCC.inp - OK ( 0.06 sec) c_17_ThH2.inp - OK ( 0.05 sec) c_17_V4Zn5.inp - OK ( 0.08 sec) c_17_zircon.inp - OK ( 0.12 sec) c_1_AsKSe2.inp - OK ( 0.08 sec) c_1_FeS2.inp - OK ( 0.09 sec) c_21_bainite.inp - OK ( 0.05 sec) c_21_bquartz.inp - OK ( 0.06 sec) c_21_CrSi2.inp - OK ( 0.06 sec) c_21_Mg2Ni.inp - OK ( 0.08 sec) c_22_Al5C3N.inp - OK ( 0.12 sec) c_22_bgraphite.inp - OK ( 0.04 sec) c_22_BN.inp - OK ( 0.05 sec) c_22_moissanite4.inp - OK ( 0.05 sec) c_22_moissanite6.inp - OK ( 0.09 sec) c_22_wurzite.inp - OK ( 0.04 sec) c_23_calcite.inp - OK ( 0.07 sec) c_23_Fe2P.inp - OK ( 0.08 sec) c_23_KAgCN2.inp - OK ( 0.14 sec) c_24_aLa.inp - OK ( 0.04 sec) c_24_AlB4Mg.inp - OK ( 0.11 sec) c_24_AlCCr2.inp - OK ( 0.09 sec) c_24_AlN3Ti4.inp - OK ( 0.14 sec) c_24_AsTi.inp - OK ( 0.07 sec) c_24_BNk.inp - OK ( 0.05 sec) c_24_CaCu5.inp - OK ( 0.06 sec) c_24_CaIn2.inp - OK ( 0.04 sec) c_24_CMo.inp - OK ( 0.11 sec) c_24_CoSn.inp - OK ( 0.06 sec) c_24_Ctb.inp - OK ( 0.06 sec) c_24_Cu2Te.inp - OK ( 0.06 sec) c_24_CuS.inp - OK ( 0.08 sec) c_24_graphite.inp - OK ( 0.05 sec) c_24_hcpA3.inp - OK ( 0.03 sec) c_24_idealo.inp - OK ( 0.05 sec) c_24_InNi2.inp - OK ( 0.07 sec) c_24_lavesC14.inp - OK ( 0.05 sec) c_24_lavesC36.inp - OK ( 0.10 sec) c_24_Li3N.inp - OK ( 0.06 sec) c_24_LiBC.inp - OK ( 0.08 sec) c_24_londsalite.inp - OK ( 0.06 sec) c_24_MoS2.inp - OK ( 0.05 sec) c_24_Na3As.inp - OK ( 0.06 sec) c_24_Ni3Sn.inp - OK ( 0.07 sec) c_24_NiAs.inp - OK ( 0.05 sec) c_24_sHex.inp - OK ( 0.03 sec) c_24_tridymite.inp - OK ( 0.07 sec) c_24_W2B5.inp - OK ( 0.10 sec) c_25_AgAuSe.inp - OK ( 0.08 sec) c_25_AlPS4.inp - OK ( 0.08 sec) c_25_BaS3.inp - OK ( 0.07 sec) c_27_aIrV.inp - OK ( 0.06 sec) c_27_aNp.inp - OK ( 0.06 sec) c_27_aS.inp - OK ( 0.11 sec) c_27_aU.inp - OK ( 0.04 sec) c_27_bP.inp - OK ( 0.05 sec) c_27_C3Cr7.inp - OK ( 0.24 sec) c_27_CaCl2.inp - OK ( 0.04 sec) c_27_CaTiO3.inp - OK ( 0.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-sym-2 (136 of 227) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-1-2 (142 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.04 sec) c_8_Fe2P.inp - OK ( 0.07 sec) c_8_gSe.inp - OK ( 0.03 sec) c_8_Ni3S2.inp - OK ( 0.06 sec) c_9_LiNbO3.inp - OK ( 0.08 sec) c_9_moissanite.inp - OK ( 0.06 sec) c_9_NiS.inp - OK ( 0.06 sec) c_s24_CrCl3.inp - OK ( 0.12 sec) G_C1.inp - OK ( 0.04 sec) G_C2h.inp - OK ( 0.01 sec) G_C2.inp - OK ( 0.02 sec) G_C2v.inp - OK ( 0.03 sec) G_C3h.inp - OK ( 0.03 sec) G_C3.inp - OK ( 0.03 sec) G_C3v.inp - OK ( 0.03 sec) G_C4h.inp - OK ( 0.02 sec) G_C4.inp - OK ( 0.02 sec) G_C4v.inp - OK ( 0.03 sec) G_C5h.inp - OK ( 0.03 sec) G_C5.inp - OK ( 0.02 sec) G_C5v.inp - OK ( 0.03 sec) G_C6h.inp - OK ( 0.02 sec) G_C6.inp - OK ( 0.02 sec) G_C6v.inp - OK ( 0.02 sec) G_C7h.inp - OK ( 0.03 sec) G_C7.inp - OK ( 0.02 sec) G_C7v.inp - OK ( 0.03 sec) G_C8h.inp - OK ( 0.03 sec) G_C8.inp - OK ( 0.04 sec) G_C8v.inp - OK ( 0.03 sec) G_Ci.inp - OK ( 0.03 sec) G_Cinfv.inp - OK ( 0.03 sec) G_Cs.inp - OK ( 0.02 sec) G_D2d.inp - OK ( 0.01 sec) G_D2h.inp - OK ( 0.02 sec) G_D2.inp - OK ( 0.03 sec) G_D3d.inp - OK ( 0.02 sec) G_D3h.inp - OK ( 0.02 sec) G_D3.inp - OK ( 0.02 sec) G_D4d.inp - OK ( 0.02 sec) G_D4h.inp - OK ( 0.03 sec) G_D4.inp - OK ( 0.02 sec) G_D5d.inp - OK ( 0.02 sec) G_D5h.inp - OK ( 0.03 sec) G_D5.inp - OK ( 0.02 sec) G_D6d.inp - OK ( 0.03 sec) G_D6h.inp - OK ( 0.02 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 ( 0.01 sec) G_S6.inp - OK ( 0.03 sec) G_S8.inp - OK ( 0.02 sec) G_Td.inp - OK ( 0.02 sec) G_Th.inp - OK ( 0.04 sec) G_T.inp - OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-sym-5 (138 of 227) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-1-3 (143 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.14 sec) wat_freq_norot.inp 1736.710173 OK ( 0.13 sec) wat_freq_freeze.inp -37.593284 OK ( 0.10 sec) wat_mode_sel.inp 3370.325146 OK ( 0.08 sec) wat_mode_sel_range.inp 1736.718534 OK ( 0.10 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.35 sec) N3dye_geoopt.inp 0.5616272352 OK ( 15.85 sec) N3dye_vib_bfgs.inp 1503.827330 OK ( 3.75 sec) N3dye_vib_bfgs2.inp 1721.151831 OK ( 1.41 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.31 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.21 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.27 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 1.29 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-5-vib (132 of 227) done in 30.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.29 sec) c_32_B6Cu.inp - OK ( 0.07 sec) c_32_BaHg11.inp - OK ( 0.13 sec) c_32_bcc.inp - OK ( 0.08 sec) c_32_bcristobalite.inp - OK ( 0.18 sec) c_32_Ca33Ge.inp - OK ( 0.17 sec) c_32_Ca7Ge.inp - OK ( 0.33 sec) c_32_causterite.inp - OK ( 0.20 sec) c_32_cferrite.inp - OK ( 0.72 sec) c_32_Cr23C6.inp - OK ( 0.59 sec) c_32_Cr3Si.inp - OK ( 0.08 sec) c_32_CsCl.inp - OK ( 0.05 sec) c_32_Cu2Mg.inp - OK ( 0.18 sec) c_32_Cu3Au.inp - OK ( 0.08 sec) c_32_diamond.inp - OK ( 0.12 sec) c_32_F3W3C.inp - OK ( 0.34 sec) c_32_fcc.inp - OK ( 0.14 sec) c_32_ferrite.inp - OK ( 0.18 sec) c_32_fluorite.inp - OK ( 0.23 sec) c_32_Ga4Ni3.inp - OK ( 0.26 sec) c_32_hausterite.inp - OK ( 0.20 sec) c_32_Heusler.inp - OK ( 0.33 sec) c_32_hferrite16.inp - OK ( 0.20 sec) c_32_hferrite54.inp - OK ( 0.25 sec) c_32_La2O3.inp - OK ( 0.11 sec) c_32_NaCl.inp - OK ( 0.26 sec) c_32_NbO.inp - OK ( 0.07 sec) c_32_NiTi2.inp - OK ( 0.23 sec) c_32_Pt3O4.inp - OK ( 0.10 sec) c_32_Sb2Tl7.inp - OK ( 0.16 sec) c_32_Si34.inp - OK ( 0.27 sec) c_32_Si46.inp - OK ( 0.20 sec) c_32_spinel.inp - OK ( 0.24 sec) c_32_UB12.inp - OK ( 0.22 sec) c_3_Te.inp - OK ( 0.09 sec) c_4_PbZrO3.inp - OK ( 0.06 sec) c_5_AgAuTe4.inp - OK ( 0.08 sec) c_5_AlCl3.inp - OK ( 0.06 sec) c_5_AsCu3S4.inp - OK ( 0.11 sec) c_5_aSe.inp - OK ( 0.15 sec) c_5_AsGa.inp - OK ( 0.04 sec) c_5_AsK3S4.inp - OK ( 0.11 sec) c_5_Au5Mn2.inp - OK ( 0.07 sec) c_5_AuTe2.inp - OK ( 0.08 sec) c_5_B2Pd5.inp - OK ( 0.11 sec) c_5_bSe.inp - OK ( 0.07 sec) c_5_CdTe.inp - OK ( 0.04 sec) c_5_CeNiC2.inp - OK ( 0.05 sec) c_5_CuO.inp - OK ( 0.05 sec) c_5_FeCaSi2O6.inp - OK ( 0.10 sec) c_5_GeS2.inp - OK ( 0.08 sec) c_5_HgBr2.inp - OK ( 0.05 sec) c_5_KClO3.inp - OK ( 0.07 sec) c_5_NiTi.inp - OK ( 0.06 sec) c_5_O2.inp - OK ( 0.04 sec) c_5_P84.inp - OK ( 0.32 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 ( 0.06 sec) c_7_BiI3.inp - OK ( 0.04 sec) c_7_cubane.inp - OK ( 0.09 sec) c_7_FeTiO3.inp - OK ( 0.09 sec) c_7_PdAl.inp - OK ( 0.16 sec) c_8_AlF3.inp - OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-sym-4 (135 of 227) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-cdft-diag (144 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-rtp-2 (145 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155212710708504 OK ( 14.47 sec) H2O_B2PLYP.inp -76.418606876210774 OK ( 28.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-double-hybrid-1 (127 of 227) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-gpw-6-3 (146 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557463619 OK ( 10.70 sec) H2O_ADMM_MP2.inp -17.275288074985692 OK ( 28.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-mp2-4 (128 of 227) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-15 (147 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-gw-cubic G0W0_H2O_PBE0.inp 16.66 OK ( 7.06 sec) G0W0_H2O_PBE_periodic.inp 15.50 OK ( 21.93 sec) G0W0_OH_PBE.inp 11.65 OK ( 11.26 sec) G0W0_kpoints_H2O.inp 15.20 OK ( 7.43 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 3.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-gw-cubic (126 of 227) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-hybrid-2 (148 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731283547 OK ( 9.58 sec) H2_tz2p_lri_diag.inp -1.05776908391446 OK ( 3.35 sec) H2_tz2p_lri_ot.inp -1.10263848157668 OK ( 3.17 sec) O2_opt_lribas.inp 0.0001055025 OK ( 4.20 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 3.56 sec) O2_debug_ints.inp - OK ( 3.74 sec) H2O_lri_stress.inp -17.14960221353864 OK ( 2.73 sec) H2O_lri_inv_autoselect.inp -17.14529622380547 OK ( 1.19 sec) H2O_lri_shg.inp -10.25090613732854 OK ( 1.61 sec) H2O_lri_molopt.inp -17.16069003141006 OK ( 12.17 sec) H2O_lri_ppl.inp 0.00096169 OK ( 11.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-lrigpw (123 of 227) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-dm-ls-scf-2 (149 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.07 sec) c_10_Al3Ni2.inp - OK ( 0.07 sec) c_10_aSm.inp - OK ( 0.04 sec) c_10_BaPtSb.inp - OK ( 0.06 sec) c_10_bB.inp - OK ( 0.62 sec) c_10_Bi2Te3.inp - OK ( 0.04 sec) c_10_bO2.inp - OK ( 0.04 sec) c_10_CaC6.inp - OK ( 0.06 sec) c_10_caswellsiverite.inp - OK ( 0.05 sec) c_10_Fe7W6.inp - OK ( 0.09 sec) c_10_H3Ho.inp - OK ( 0.12 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 ( 0.06 sec) c_10_WC.inp - OK ( 0.04 sec) c_12_Al2CdS4.inp - OK ( 0.07 sec) c_12_BPO4.inp - OK ( 0.09 sec) c_13_MoNi4.inp - OK ( 0.06 sec) c_13_PdS.inp - OK ( 0.09 sec) c_13_Te4Ti5.inp - OK ( 0.06 sec) c_14_cristaobalite.inp - OK ( 0.05 sec) c_14_keatite.inp - OK ( 0.15 sec) c_14_ST12.inp - OK ( 0.06 sec) c_15_BaS3.inp - OK ( 0.05 sec) c_15_chalcopyrite.inp - OK ( 0.08 sec) c_15_PZT.inp - OK ( 0.06 sec) c_15_stannite.inp - OK ( 0.12 sec) c_17_Al2Cu.inp - OK ( 0.05 sec) c_17_Al3Ti.inp - OK ( 0.05 sec) c_17_Al3Zr.inp - OK ( 0.05 sec) c_17_Al4Ba.inp - OK ( 0.06 sec) c_17_anatase.inp - OK ( 0.06 sec) c_17_aPa.inp - OK ( 0.03 sec) c_17_AsCuSiZr.inp - OK ( 0.11 sec) c_17_AuCu.inp - OK ( 0.06 sec) c_17_B50.inp - OK ( 0.33 sec) c_17_bBeO.inp - OK ( 0.07 sec) c_17_BCT5Si.inp - OK ( 0.04 sec) c_17_bNp.inp - OK ( 0.03 sec) c_17_bSn.inp - OK ( 0.04 sec) c_17_bU.inp - OK ( 0.10 sec) c_17_Cu2Sb.inp - OK ( 0.06 sec) c_17_CuTi3.inp - OK ( 0.04 sec) c_17_Ga2Hf.inp - OK ( 0.07 sec) c_17_gCuTi.inp - OK ( 0.07 sec) c_17_HoCoGa5.inp - OK ( 0.07 sec) c_17_In2S3.inp - OK ( 0.13 sec) c_17_In.inp - OK ( 0.03 sec) c_17_Ir3Si.inp - OK ( 0.09 sec) c_17_Mn12Th.inp - OK ( 0.10 sec) c_17_Mn3O4.inp - OK ( 0.09 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 ( 0.10 sec) c_17_NbP.inp - OK ( 0.06 sec) c_17_PbO.inp - OK ( 0.04 sec) c_17_PPr4.inp - OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-sym-1 (140 of 227) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-cdft-4-2 (150 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679E+00 OK ( 13.55 sec) ch3.inp 2.83902802E+01 OK ( 6.26 sec) ch4-admm.inp -7.10694628E+00 OK ( 11.77 sec) h2o.inp 1.26297506E+01 OK ( 4.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-hfx-stress (133 of 227) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/DFTB/regtest-nonscc (151 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-gapw-3 CO.inp -113.27555193628920 OK ( 2.94 sec) CO_xastpxhh.inp -103.60211898340511 OK ( 10.19 sec) CO_xastpval.inp -113.27555193676163 OK ( 0.69 sec) CO_xastpxhh_loclist.inp -89.94440291978846 OK ( 1.51 sec) CO_xes_core1homo0.inp -112.77416154443810 OK ( 4.46 sec) CO_xes_core0.5.inp -103.51266887220332 OK ( 7.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-gapw-3 (137 of 227) done in 30.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246289274 OK ( 6.92 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246289275 OK ( 7.23 sec) CH3-BP-NONE.inp -7.36784986949235 OK ( 7.28 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794174099 OK ( 8.20 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 6.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-admm-1 (134 of 227) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/SE/regtest-4 (153 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-2 (152 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/LIBTEST test_01.inp - OK ( 6.01 sec) test_02.inp - OK ( 1.81 sec) test_pw.inp - OK ( 0.18 sec) test_pw_02.inp - OK ( 0.01 sec) test_pw_03.inp - OK ( 0.01 sec) test_pw_04.inp - OK ( 11.24 sec) test_pw_05.inp - OK ( 0.02 sec) test_cp_fm_gemm_01.inp - OK ( 0.12 sec) test_cp_fm_gemm_02.inp - OK ( 0.20 sec) eig.inp - OK ( 0.01 sec) dbcsr_mm_blas.inp - OK ( 0.09 sec) dbcsr_multistack.inp - OK ( 0.29 sec) dbcsr_types.inp - OK ( 0.26 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.43 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.37 sec) dbcsr_blocks_03.inp 21561533688.640675 OK ( 0.34 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.39 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.35 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.21 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.23 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.21 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.23 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.20 sec) dbcsr_io_1.inp - OK ( 0.09 sec) dbcsr_order_N.inp 1910924.8949438259 OK ( 4.72 sec) test_eri_mme_accuracy.inp - OK ( 1.26 sec) test_eri_mme_performance.inp - OK ( 3.75 sec) test_minimax.inp - OK ( 0.84 sec) test_shg_integrals_01.inp - OK ( 1.94 sec) test_shg_integrals_02.inp - OK ( 0.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/LIBTEST (131 of 227) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-nmr-5 (154 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615058 OK ( 1.61 sec) HeH-cdft-newton-fd1.inp -2.432124886573347 OK ( 6.54 sec) HeH-cdft-md-newton-1-1.inp -2.438122049348868 OK ( 3.54 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661479783 OK ( 4.41 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661478417 OK ( 4.63 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966301744 OK ( 4.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-cdft-4-3 (141 of 227) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QMMM/QS/regtest-shell-pol (155 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2148539546 OK ( 4.30 sec) si8_lsd_broy_wc_list.inp 992.1692767340 OK ( 4.28 sec) si8_lsd_broy_wc_list_rst.inp 991.9475503811 OK ( 4.03 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 4.24 sec) c8_kerker.inp -44.11857062837849 OK ( 1.01 sec) c8_pmix.inp -43.56688833744322 OK ( 0.97 sec) c8_pmix_gapw.inp -41.11266625407767 OK ( 1.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-gpw-6-3 (146 of 227) done in 23.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38600325789332 OK ( 11.04 sec) 2H2O_dpa_2.inp -34.38595415843702 OK ( 11.27 sec) 2H2O_dpa_3.inp -34.38555797775387 OK ( 11.86 sec) 2H2O_dpa_4.inp -34.32111668025308 OK ( 10.05 sec) 2H2O_dpa_5.inp -34.38555806764252 OK ( 16.48 sec) 2H2O_dpa_6.inp -34.32111668627955 OK ( 13.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-lrigpw-2 (124 of 227) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-stress (156 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-hirshfeld (157 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 1.15 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 1.76 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 1.14 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 0.98 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 1.02 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 1.15 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 0.60 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 1.06 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 0.47 sec) H2-rtp-efield.inp -0.82968796540244 OK ( 1.58 sec) H2-emd-efield.inp -0.894866854822E+00 OK ( 1.97 sec) H2-emd-efield-ramp.inp -0.886674608725E+00 OK ( 2.24 sec) H2-emd-efield-custom.inp -0.902238072010E+00 OK ( 2.11 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349549 OK ( 1.05 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701467193 OK ( 3.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-rtp-2 (145 of 227) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QMMM/QS/regtest-image (158 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.006619055781794 OK ( 20.96 sec) RI_laplace_MP2_CH3.inp -7.261684323126696 OK ( 23.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-ri-laplace-mp2 (139 of 227) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/NEB/regtest-4 (159 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 1.24 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 1.53 sec) water_3_dist.inp -0.146090953012E-03 OK ( 1.50 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.28 sec) water_hbonds_dist.inp 0.757996144598E-04 OK ( 1.34 sec) ethene.inp 0.300193181240E-02 OK ( 0.29 sec) butane.inp 0.465913117368E-01 OK ( 1.11 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.25 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.37 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.37 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.28 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.30 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.36 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.34 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.33 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.16 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.37 sec) h2po4.inp -0.793833783008E+01 OK ( 0.74 sec) multi_psf.inp -0.379512460146E+01 OK ( 1.91 sec) multi_frag.inp -0.417322869047E+01 OK ( 3.97 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 3.29 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.11 sec) water_intern.inp 0.326709021725E-02 OK ( 0.08 sec) argon_msst.inp 0.400621469679E+03 OK ( 0.13 sec) argon_msst_damped.inp 0.393987889378E+03 OK ( 0.16 sec) h2.inp 0.0031286159 OK ( 0.02 sec) h2_parse.inp 0.0031286159 OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-1-2 (142 of 227) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-meta (160 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615057 OK ( 1.75 sec) HeH-cdft-newton-fd1backward.inp -2.80098927603936 OK ( 1.58 sec) HeH-cdft-newton-fd2.inp -2.71319549266724 OK ( 2.15 sec) HeH-cdft-newton-fd1central.inp -2.76357350255888 OK ( 2.05 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852617270674 OK ( 5.86 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516491 OK ( 1.19 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211811924940 OK ( 7.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-cdft-4-2 (150 of 227) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-mp2-2 (161 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.11 sec) ch2o-2.inp -5.82159061359820 OK ( 0.14 sec) ch2o-3.inp -5.81373413468792 OK ( 0.18 sec) ch2o-r.inp -5.81373413468792 OK ( 0.22 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 ( 0.04 sec) h2-4.inp -0.71042952969308 OK ( 0.12 sec) h2o-32_1.inp -131.08636939008764 OK ( 0.72 sec) h2o-32_2.inp -131.07999691054357 OK ( 0.73 sec) h2o-32_3.inp -131.07520911566397 OK ( 0.46 sec) h2o-32_4.inp -131.07520911521175 OK ( 2.68 sec) MoS.inp -2.99616182900092 OK ( 0.47 sec) n2.inp -4.86560729572791 OK ( 0.71 sec) s2.inp -4.83731808711857 OK ( 0.24 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.10 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.44 sec) h2o-32_atprop.inp -131.08636939008764 OK ( 0.73 sec) co2_1.inp -8.55586246566686 OK ( 0.06 sec) co2_2.inp -8.55586246566685 OK ( 0.08 sec) co2_3.inp -8.55586246566685 OK ( 0.06 sec) si_kp1.inp -10.06358203475393 OK ( 0.71 sec) si_kp2.inp - OK ( 7.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/DFTB/regtest-nonscc (151 of 227) done in 23.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977791 OK ( 0.47 sec) ace_ala_nme_pm6_01.inp -67.527159993648183 OK ( 1.89 sec) ace_ala_nme_pm6_02.inp -67.527159993648183 OK ( 1.95 sec) ace_ala_nme_pm6_03.inp -67.527159993647956 OK ( 1.91 sec) ace_ala_nme_pm6_04.inp -67.527160019355051 OK ( 1.16 sec) ace_ala_nme_pm6_05.inp -67.527160019355051 OK ( 1.25 sec) ace_ala_nme_pm6_06.inp -67.527160019355051 OK ( 1.13 sec) ace_ala_nme_pm6_07.inp -67.527158374239207 OK ( 1.87 sec) ace_ala_nme_pm6_08.inp -67.527158374985447 OK ( 1.96 sec) ace_ala_nme_pm6_09.inp -67.527158719926092 OK ( 1.92 sec) ace_ala_nme_pm6_10.inp -67.527164560790197 OK ( 1.57 sec) ace_ala_nme_pm6_11.inp -67.527164857033085 OK ( 1.28 sec) ace_ala_nme_pm6_12.inp -67.527164857033085 OK ( 1.18 sec) H2O-32-dftb-trs4.inp -32.574186126112373 OK ( 0.27 sec) H2O-32-dftb-ls-5.inp -65.156508922082040 OK ( 0.59 sec) H2O-32-dftb-ls-6.inp -65.156509160977805 OK ( 0.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-dm-ls-scf-2 (149 of 227) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-gpw-2-1 (163 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.41 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.95 sec) H+.inp 0.016349647995117 OK ( 0.58 sec) ef.inp 0.000237442973528 OK ( 0.02 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.27 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.09 sec) multipole_charge.inp -15.287642442896619 OK ( 0.07 sec) multipole_charge_check.inp -15.287641646632451 OK ( 0.05 sec) multipole_charge2.inp 6.596674009793627 OK ( 0.02 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 ( 0.02 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 2.34 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 1.78 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855536 OK ( 2.18 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717447 OK ( 3.08 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400946 OK ( 0.97 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 0.93 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783034 OK ( 5.13 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514105300 OK ( 3.66 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.27 sec) multipole_charge.dbg_f_real.inp -0.445548301020534 OK ( 1.92 sec) multipole_charge.dbg_f_rec.inp -0.448621623307338 OK ( 0.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-1-3 (143 of 227) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-dft-vdw-corr-1 (164 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581146 OK ( 3.23 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728380 OK ( 4.58 sec) CH3-hybrid-handh-lsd.inp -39.50416074421450 OK ( 3.83 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535644 OK ( 4.03 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303294 OK ( 3.94 sec) NE-hybrid-HSE03-lda.inp -128.91384797313995 OK ( 3.98 sec) NE-hybrid-HSE06-lda.inp -128.80112152310463 OK ( 3.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-hybrid-2 (148 of 227) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QMMM/DFTB/regtest (165 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-ot-refine-2 (162 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/SE/regtest-4 4ring1.inp -596.99320467107555 OK ( 2.57 sec) 4ring2.inp -596.99253724282994 OK ( 2.42 sec) 5ring1.inp -747.21035426295032 OK ( 2.32 sec) 5ring2.inp -747.21035426291894 OK ( 2.25 sec) 5ring3.inp -747.20965558442572 OK ( 2.28 sec) 6ring1.inp -896.90110401254856 OK ( 2.41 sec) 6ring2.inp -896.90118006227135 OK ( 2.29 sec) 6ring3.inp -896.90058084918030 OK ( 2.54 sec) 6ring4.inp -896.90057395771464 OK ( 2.51 sec) 6ring5.inp -896.90289274364500 OK ( 2.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/SE/regtest-4 (153 of 227) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QMMM/xTB/regtest (166 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429189434 OK ( 9.25 sec) input_shell.inp -178.836492432740869 OK ( 9.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QMMM/QS/regtest-shell-pol (155 of 227) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-gpw-9 (167 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641576940 OK ( 0.37 sec) htest_2.inp -17.14603641576940 OK ( 0.59 sec) htest_3.inp -17.14603641576940 OK ( 0.51 sec) htest_4.inp -17.14603641576940 OK ( 0.35 sec) htest_5.inp -17.14603641576940 OK ( 0.37 sec) htest_6.inp -17.14603641576939 OK ( 0.61 sec) htest_7.inp -17.13771713040775 OK ( 0.50 sec) htest_8.inp -17.13771713040776 OK ( 0.49 sec) htest_9.inp -17.13771713040777 OK ( 0.81 sec) hlsd_1.inp -16.81101156919301 OK ( 0.82 sec) hlsd_2.inp -16.81101156919301 OK ( 1.11 sec) hlsd_3.inp -16.81101156919301 OK ( 0.82 sec) hlsd_4.inp -16.81101156919300 OK ( 0.92 sec) hlsd_5.inp -16.81101156919301 OK ( 1.19 sec) hlsd_6.inp -16.80070757657567 OK ( 1.03 sec) hlsd_7.inp -16.80070757657569 OK ( 1.13 sec) hlsd_8.inp -16.80070757657568 OK ( 1.36 sec) hlsd_9.inp -16.80070757657569 OK ( 1.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-hirshfeld (157 of 227) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QMMM/QS/regtest-gapw (168 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.46 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.35 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.40 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.34 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.42 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.39 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.41 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.37 sec) fixed_points.inp 17.200199874623511 OK ( 0.02 sec) mtd_test0.inp -0.752844452880E-02 OK ( 6.55 sec) mtd_test0_hill.inp -0.827793953455E-02 OK ( 6.99 sec) mtd_test0_cuthill.inp -0.876148634904E-02 OK ( 6.55 sec) mtd_test0_hillslow.inp -0.975271933342E-02 OK ( 7.42 sec) mtd_test0_cuthillslow.inp -0.980794744893E-02 OK ( 7.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-15 (147 of 227) done in 44.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 2.72 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 2.67 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 1.78 sec) o2-gapw-uks-1.inp 0.754484E+03 OK ( 6.68 sec) o2-gapw-uks-3.inp 0.106841E+04 OK ( 6.99 sec) o2-gapw-uks-4.inp 0.766313E+03 OK ( 4.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-nmr-5 (154 of 227) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-cdft-4-1 (169 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.432173E-02 OK ( 2.40 sec) LiH-stress-lda-uks.inp -5.413E-02 OK ( 4.09 sec) LiH-stress-pbe-rks.inp 3.105924E-01 OK ( 3.75 sec) LiH-stress-pbe-uks.inp 1.151E-01 OK ( 7.58 sec) SiC-stress-pbe-nlcc.inp -1.846324E+01 OK ( 2.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-stress (156 of 227) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-1-1 (171 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.34 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.39 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.31 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.10 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.11 sec) H2O-32_SPME_res_2.inp -0.589934803324E+00 OK ( 0.12 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.10 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.10 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.32 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.12 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.51 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.11 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.15 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.30 sec) water_IPBV.inp -0.774426618721E+01 OK ( 0.73 sec) water_IPBV_flex.inp -0.642809999464E+01 OK ( 0.63 sec) sod.inp 0.119421504330E+02 OK ( 0.23 sec) sod2.inp 0.119421504330E+02 OK ( 0.22 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 1.08 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 1.25 sec) nacl_wat.inp -0.911029622425E+01 OK ( 2.61 sec) H2O-ST_debug.inp 0.0000019839 OK ( 4.65 sec) H2O-32_SPME_fixed_clv.inp -0.802202744326E-04 OK ( 0.26 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.27 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 6.12 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 4.52 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-2 (152 of 227) done in 35.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.12 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.17 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.18 sec) wdimmc_nonscc.inp -4.10169797261567 OK ( 0.14 sec) epc_1.inp -4.07357205844602 OK ( 0.14 sec) epc_2.inp -4.07355023693330 OK ( 0.12 sec) epc_3.inp -4.10500910796087 OK ( 0.16 sec) epc_4.inp -4.07358020377115 OK ( 0.23 sec) fdeb_1.inp - OK ( 1.11 sec) fdeb_2.inp - OK ( 1.09 sec) fdeb_3.inp - OK ( 0.86 sec) fdeb_4.inp - OK ( 1.20 sec) fdeb_5.inp - OK ( 1.02 sec) fdeb_6.inp - OK ( 1.25 sec) fdeb_7.inp - OK ( 1.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QMMM/DFTB/regtest (165 of 227) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QMMM/QS/regtest-4 (170 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-14 (173 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-chi-1 (172 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117666934 OK ( 0.35 sec) h2o_ot_chol_diis_1.inp -17.13847256793131 OK ( 0.30 sec) h2o_ot_lwdn_1.inp -17.09607220195587 OK ( 0.35 sec) h2o_ot_lwdn_diis_1.inp -17.13832134599279 OK ( 0.31 sec) o2_ot_chol_1.inp -31.70785812512161 OK ( 0.55 sec) o2_ot_chol_diis_1.inp -31.82229826057910 OK ( 0.64 sec) o2_ot_lwdn_1.inp -31.70373819277021 OK ( 0.47 sec) o2_ot_lwdn_diis_1.inp -31.81621403028393 OK ( 0.51 sec) h2o_ot_precond_2.inp -15.99989407894977 OK ( 0.14 sec) h2o_ot_precond_3.inp -15.99989407894977 OK ( 0.14 sec) h2o_ot_precond_5.inp -15.99918948158302 OK ( 0.14 sec) h2o_ot_precond_6.inp -15.99918948158303 OK ( 0.19 sec) h2o_ot_precond_7.inp -15.97103079410610 OK ( 0.22 sec) h2o_ot_precond_8.inp -15.97103079410609 OK ( 0.20 sec) h2o_ot_precond_10.inp -16.03148125381919 OK ( 0.18 sec) h2o_ot_precond_11.inp -16.03148125381919 OK ( 0.15 sec) no_ot_precond_2.inp -24.42342773825242 OK ( 0.22 sec) no_ot_precond_3.inp -24.42342773825242 OK ( 0.23 sec) no_ot_precond_5.inp -24.52785846603322 OK ( 0.25 sec) no_ot_precond_6.inp -24.52785846603322 OK ( 0.31 sec) no_ot_precond_7.inp -24.50843741738435 OK ( 0.30 sec) no_ot_precond_8.inp -24.50843741738434 OK ( 0.25 sec) no_ot_precond_10.inp -24.51330398784122 OK ( 0.26 sec) no_ot_precond_11.inp -24.51330398784122 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-ot-refine-2 (162 of 227) done in 16.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.524137 OK ( 6.67 sec) H2-vib_tc.inp -5.75148845 OK ( 6.40 sec) H2O-2.inp -17.14619644954590 OK ( 0.93 sec) H2O-3.inp -17.14553123459408 OK ( 0.94 sec) H2O-4.inp -17.14677584574922 OK ( 1.00 sec) ZrO.inp -62.20520122489677 OK ( 0.52 sec) Ar-12.inp -21.04251999575907 OK ( 0.89 sec) Ar-13.inp -21.12624107439710 OK ( 0.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-gpw-2-1 (163 of 227) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-10 (174 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976102 OK ( 5.10 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976103 OK ( 5.32 sec) Cu-H2-qmmm-image-2.inp -1.15440438006408 OK ( 5.11 sec) Cu-H2-qmmm-image-3.inp -1.11673069976121 OK ( 8.26 sec) Cu-H2-qmmm-image-4.inp -1.11520145054302 OK ( 1.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QMMM/QS/regtest-image (158 of 227) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-cdft-1 (176 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-ot-refine (175 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390000E+02 OK ( 21.24 sec) acid_water_meta.inp -79.84585655592804 OK ( 3.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-meta (160 of 227) done in 27.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.33 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.30 sec) wdimmc_scc.inp -5.76659939309740 OK ( 0.26 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 0.24 sec) epc_1.inp -5.77019903377017 OK ( 0.24 sec) epc_2.inp -5.77017237051011 OK ( 0.21 sec) epc_3.inp -5.77019903377017 OK ( 0.29 sec) epc_4.inp -5.77021119370205 OK ( 0.35 sec) fdeb_1.inp - OK ( 1.22 sec) fdeb_2.inp - OK ( 1.35 sec) fdeb_3.inp - OK ( 1.21 sec) fdeb_4.inp - OK ( 1.65 sec) fdeb_5.inp - OK ( 1.14 sec) fdeb_6.inp - OK ( 1.71 sec) fdeb_7.inp - OK ( 1.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QMMM/xTB/regtest (166 of 227) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-mp2-1 (178 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QMMM/SE/regtest_2 (177 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260897 OK ( 3.61 sec) 2gly_IT-NEB-CV.inp -1.78745287537460 OK ( 5.33 sec) 2gly_IT-NEB-CV-res.inp -1.79824935537053 OK ( 2.32 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379294984228 OK ( 9.30 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84505833991392 OK ( 8.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/NEB/regtest-4 (159 of 227) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-gapw-2 (179 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052093948 OK ( 3.11 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.31 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.07 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.08 sec) dftd2_t4.inp -0.02785607360072 OK ( 2.11 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.38 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.20 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.42 sec) dftd3src1.inp -0.02610167828267 OK ( 6.21 sec) dftd3src2.inp -0.01190472609911 OK ( 11.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-dft-vdw-corr-1 (164 of 227) done in 29.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.26 sec) pot_input.inp 0.427871243040E-01 OK ( 0.06 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.07 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.07 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.07 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.07 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.07 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.09 sec) gmax.inp -0.108299222629E+01 OK ( 0.12 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.12 sec) argon_muc.inp -0.417066334171E+00 OK ( 1.14 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 1.11 sec) argon.inp -0.211229963864E+00 OK ( 1.06 sec) argon_npt.inp -0.205974024480E+00 OK ( 0.96 sec) water_1.inp 0.374760458659E-02 OK ( 1.15 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.14 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.16 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.15 sec) water_2.inp 0.268336530288E-02 OK ( 1.00 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 1.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-1-1 (171 of 227) done in 16.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612482432 OK ( 14.41 sec) H2O-02.inp -17.157097357547695 OK ( 14.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-mp2-2 (161 of 227) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-md-lgvregion (181 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615057 OK ( 1.77 sec) HeH-cdft-secant.inp -2.43380161366941 OK ( 2.82 sec) HeH-cdft-broyden-bt1.inp -2.43247404298027 OK ( 4.32 sec) HeH-cdft-broyden-bt2.inp -2.43226496743074 OK ( 4.09 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270790312214 OK ( 2.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-cdft-4-1 (169 of 227) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-8 (183 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QMMM/QS/regtest-2-swave (182 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QMMM/QS/regtest-2-erf (180 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10962552566521 OK ( 20.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-gpw-9 (167 of 227) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-cdft-2 (184 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 1.02 sec) argon-nose.inp -0.169562375558E+00 OK ( 1.12 sec) argon-csvr.inp -0.170032262039E+00 OK ( 1.00 sec) argon-gle.inp -0.178882251343E+00 OK ( 1.05 sec) argon-gle_r.inp -0.170320310331E+00 OK ( 1.18 sec) water_mm3.inp 0.003534941656640 OK ( 0.01 sec) lamol.inp 0.734695738723E+00 OK ( 2.38 sec) imp_test_11.inp 0.804574647188983 OK ( 0.02 sec) imp_test_12.inp 0.804574647188983 OK ( 0.03 sec) imp_test_21.inp 0.804574647188983 OK ( 0.02 sec) imp_test_22.inp 0.804574647188983 OK ( 0.02 sec) opbend_test.inp 3.691532536434223 OK ( 0.05 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 ( 0.03 sec) 12_exvdw_12_exei_list_1_check.inp -3.667038449883563 OK ( 0.03 sec) 12_exvdw_12_exei_list_2.inp 1.750198649929874 OK ( 0.03 sec) 12_exvdw_12_exei_list_2_c.inp 1.750198649929874 OK ( 0.04 sec) 12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.04 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.01 sec) ignore.inp -0.911636536623E-06 OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-14 (173 of 227) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-almo-eda (185 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046728138 OK ( 2.54 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973525 OK ( 2.64 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475009 OK ( 7.76 sec) H2O-qmmm-hfx.inp -0.176043379384E+02 OK ( 7.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QMMM/QS/regtest-gapw (168 of 227) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-gauss (186 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440731388 OK ( 2.36 sec) crys_per_qmmm_anal.inp -0.03306937241356 OK ( 2.29 sec) crys_per_qmmm_spln.inp -0.03306936676699 OK ( 2.30 sec) crys_per_qmmm_none.inp -0.08375440731412 OK ( 1.50 sec) acn-qmmm-re.inp -14.78512402428139 OK ( 0.81 sec) acn-conn-1.inp -291.98859623988210 OK ( 2.79 sec) wat_nacl.inp -16.691503876219251 OK ( 2.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QMMM/QS/regtest-4 (170 of 227) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/SE/regtest-3-3 (187 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668712 OK ( 1.87 sec) water-cdft-1.inp 7.980507208154 OK ( 0.43 sec) water-cdft-2.inp 7.980507208154 OK ( 0.44 sec) water-cdft-3.inp 7.980507208154 OK ( 0.45 sec) water-cdft-4.inp 7.980507208154 OK ( 0.44 sec) water-cdft-5.inp 7.980507208154 OK ( 0.39 sec) water-cdft-6.inp 7.980507208154 OK ( 0.42 sec) water-cdft-9.inp 9.993315307080 OK ( 5.62 sec) water-cdft-7.inp 7.895327942825 OK ( 0.38 sec) water-cdft-8.inp 7.980463707323 OK ( 0.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-cdft-1 (176 of 227) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-epr-2 (188 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.17 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.18 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.15 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.19 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.23 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.16 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 0.76 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 0.70 sec) nh3-meta-2.inp 0.646119453294E-02 OK ( 0.68 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 0.75 sec) nh3-meta-4.inp 0.152944525814E-01 OK ( 1.33 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 1.67 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 1.70 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.37 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 0.81 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 0.82 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 0.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-10 (174 of 227) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-ot-1-vib (189 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 2.95 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 2.87 sec) O2-uks-chi-gpw-1.inp 0.102373E+03 OK ( 6.26 sec) O2-uks-chi-gpw-2.inp 0.102379E+03 OK ( 6.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-chi-1 (172 of 227) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-all-electron (190 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830622523 OK ( 1.01 sec) h2o_ot_refine_2.inp -17.09533893326594 OK ( 0.92 sec) h2o_ot_refine_diis_1.inp -17.16034285285233 OK ( 0.99 sec) h2o_ot_refine_diis_2.inp -17.13286784413787 OK ( 1.06 sec) o2_ot_refine_1.inp -31.50322326962443 OK ( 1.48 sec) o2_ot_refine_2.inp -31.29867256671145 OK ( 1.45 sec) o2_ot_refine_diis_1.inp -31.68975974949592 OK ( 1.72 sec) o2_ot_refine_diis_2.inp -31.26277230138734 OK ( 1.68 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 1.55 sec) o2_ot_refine_roks.inp -31.23722653728603 OK ( 1.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-ot-refine (175 of 227) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-hybrid-1 (191 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 0.73 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 0.90 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 0.98 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 0.83 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.57 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 0.94 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 0.71 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 0.82 sec) Si_tersoff_qmmm.inp -3418.06809308951324 OK ( 6.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QMMM/SE/regtest_2 (177 of 227) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/FARMING/regtest-1 (192 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/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 ( 0.01 sec) gcd.gcd.inp -0.237489897094127 OK ( 0.01 sec) gcd.pcd.inp -0.210803365501400 OK ( 0.01 sec) gc_.gcd.inp -0.195304427242750 OK ( 0.01 sec) gc_.gq_.inp -0.240496263356152 OK ( 0.01 sec) gc_.pcd.inp -0.186788602367862 OK ( 0.01 sec) g_d.g_d.inp 0.002890736790409 OK ( 0.02 sec) g_d.p_d.inp 0.001676117356686 OK ( 0.01 sec) pcd.gcd.inp -0.210803365501400 OK ( 0.02 sec) pcd.pcd.inp -0.247802765044786 OK ( 0.03 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 ( 0.03 sec) p_d.p_d.inp 0.003912081049702 OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-gauss (186 of 227) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/FE/regtest-1 (193 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130708 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329911 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208430418 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743676 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733717 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918724425 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301941 OK ( 0.31 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 -12.91820135888605 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760650 OK ( 0.35 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635717047 OK ( 0.39 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153532481 OK ( 0.41 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491835 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954617377 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259602524 OK ( 0.38 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799580 OK ( 0.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QMMM/QS/regtest-2-swave (182 of 227) done in 12.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994162 OK ( 1.56 sec) NO2-ROKS.inp -203.77833570926899 OK ( 3.17 sec) C-levelshift.inp -37.44694658478318 OK ( 1.60 sec) H2-pbe-restart-run.inp -0.60698327541571 OK ( 4.70 sec) H2-pbe-restart-rerun.inp -0.60698327541577 OK ( 1.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-gapw-2 (179 of 227) done in 15.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796691 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061196071 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560862245 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633921 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602230404 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653664 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584684 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178599 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069126080 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474165066 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340555360 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093563 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456139046 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773840 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146545 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718382165 OK ( 0.37 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753631510 OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QMMM/QS/regtest-2-erf (180 of 227) done in 13.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350376127468 OK ( 1.39 sec) langevin_regions-2.inp -34.29677997265436 OK ( 1.33 sec) langevin_regions-3.inp -34.28350376127469 OK ( 1.52 sec) langevin_regions-4.inp -34.28727275621164 OK ( 1.45 sec) langevin_regions-5.inp -34.36743837328402 OK ( 2.07 sec) langevin_regions-6.inp -34.36335765695711 OK ( 2.13 sec) langevin_regions-7.inp -34.37404052082777 OK ( 2.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-md-lgvregion (181 of 227) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-as (197 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-9 (194 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-11 (196 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235012367 OK ( 7.76 sec) Li.inp -7.442887463667665 OK ( 10.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-mp2-1 (178 of 227) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-rtp-1 (198 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-ot-refine-3 (195 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073641169 OK ( 12.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-almo-eda (185 of 227) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-13 (199 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615058 OK ( 1.83 sec) He+-noconstraint.inp -2.05007934458371 OK ( 0.43 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.69 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.34 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.51 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.37 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.55 sec) HeH-cdft-9.inp -0.000000000000 OK ( 0.79 sec) HeH-cdft-5.inp 0.1451730892961 OK ( 0.91 sec) HeH-cdft-6.inp 0.1451730892952 OK ( 0.96 sec) HeH-cdft-7.inp 0.1451730892952 OK ( 0.91 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.40 sec) HeH-cdft-10.inp -0.000000000000 OK ( 0.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-cdft-2 (184 of 227) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-nmr-3 (200 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/FARMING/regtest-1 farming-1.inp - OK ( 0.75 sec) farming-2.inp - OK ( 0.69 sec) farming-3.inp - OK ( 0.62 sec) farming-4.inp - OK ( 0.75 sec) farming-5.inp - OK ( 0.68 sec) farming-6.inp - OK ( 0.53 sec) farming-7.inp - OK ( 0.70 sec) farming-8.inp - OK ( 0.73 sec) farming-9.inp - OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/FARMING/regtest-1 (192 of 227) done in 9.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 3.27 sec) G87_2.inp -0.145433971013E+01 OK ( 3.10 sec) G96.inp -0.136974966200E+01 OK ( 3.40 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 3.19 sec) water.inp -0.217671791223E-04 OK ( 1.09 sec) water_vel.inp 0.326955141887E-03 OK ( 1.21 sec) water_2.inp 0.210987116850E-02 OK ( 1.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-8 (183 of 227) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-cdft-3-1 (202 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/NEB/regtest-2 (201 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 2.11 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 2.75 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 7.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-all-electron (190 of 227) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-mom-1 (203 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 7.39 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 2.41 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 3.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-epr-2 (188 of 227) done in 16.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.29 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.34 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.27 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.27 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.29 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.31 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.43 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.34 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.35 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.28 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.30 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.31 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-11 (196 of 227) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-kind (205 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/NEB/regtest-1 (204 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377880781 OK ( 2.39 sec) wfn_ex2.inp -636.12635360967909 OK ( 2.33 sec) wfn_ex3.inp -636.12635356503654 OK ( 2.51 sec) wfn_ex4.inp -636.12635359101114 OK ( 2.71 sec) H2O-4.inp -636.04298707372993 OK ( 4.41 sec) LiH.inp 1.045281E+01 OK ( 1.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/SE/regtest-3-3 (187 of 227) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-pao-3 (206 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088571 OK ( 3.19 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104150 OK ( 3.06 sec) H2O-hybrid-pbe0.inp -76.31995335312666 OK ( 3.45 sec) H2O-hybrid-b3lyp.inp -76.37338940401850 OK ( 3.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-hybrid-1 (191 of 227) done in 15.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715681653 OK ( 0.46 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715681653 OK ( 0.49 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200231912 OK ( 0.87 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200231912 OK ( 0.97 sec) h2o_ot_refine_3.inp -17.08884672062653 OK ( 0.33 sec) h2o_ot_refine_4.inp -17.11857283462035 OK ( 0.31 sec) o2_ot_refine_3.inp -31.60858514412411 OK ( 0.52 sec) o2_ot_refine_4.inp -31.58768162894826 OK ( 0.44 sec) h2o_ot_precond_1.inp -16.05766867320428 OK ( 0.18 sec) h2o_ot_precond_2.inp -16.06790080245652 OK ( 0.15 sec) h2o_ot_precond_3.inp -16.02559849773784 OK ( 0.20 sec) h2o_ot_precond_4.inp -15.85782186381705 OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-ot-refine-3 (195 of 227) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/optimize_input/regtest-1 (207 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.54 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.33 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.27 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.50 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.49 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.42 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.65 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.33 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.31 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.38 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.29 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.31 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-9 (194 of 227) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-properties/resp (209 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564989 OK ( 1.77 sec) H2plus-rtp-1.inp -0.52809706564989 OK ( 0.86 sec) H2-rtp.inp -0.90223968349591 OK ( 1.16 sec) H2-emd.inp -0.902240019418E+00 OK ( 1.39 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 0.97 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 1.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-rtp-1 (198 of 227) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-spin-spin-1 (208 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-nmr-2 (210 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.12 sec) driver.inp 0.1072347063760515E+03 OK ( 0.41 sec) driver-restart.inp 0.1076965059321606E+03 OK ( 0.76 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/optimize_input/regtest-1 (207 of 227) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/SE/regtest-3-1 (211 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-13 pc-222.inp -0.105177118522E+02 OK ( 7.03 sec) check_ex_14.inp 0.005020140884419 OK ( 0.09 sec) test_ex_14.inp 0.005020140884419 OK ( 0.08 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.06 sec) H2O2_auto_excl.inp 1.344430914415782 OK ( 0.01 sec) H2O2_topo_excl.inp 1.351188670996930 OK ( 0.01 sec) SF6_auto_excl.inp 0.036554090374405 OK ( 0.01 sec) SF6_topo_excl.inp 0.050504879801888 OK ( 0.01 sec) Pt_1H2O_eam_tersoff.inp -0.323317211983553 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-13 (199 of 227) done in 11.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-as h2o.inp -17.12434837099558 OK ( 1.90 sec) be.inp -14.49107600944467 OK ( 9.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-as (197 of 227) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-field (212 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/FE/regtest-3 (213 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153457 OK ( 0.92 sec) He_pao_initguess_exp.inp -2.888972913350901 OK ( 0.55 sec) He_pao_initguess_fock.inp -2.888972913350901 OK ( 0.63 sec) He_pao_initguess_rotinv.inp -2.888972913350901 OK ( 0.57 sec) He_pao_initguess_gth.inp -2.888972913350901 OK ( 0.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-pao-3 (206 of 227) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-optbas (214 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 5.56 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 2.91 sec) no-gapw-nics.inp 0.165144E+05 OK ( 1.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-nmr-3 (200 of 227) done in 12.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-field efield.inp - OK ( 0.17 sec) dfield.inp - OK ( 0.10 sec) efield_md.inp 0.374760458659E-02 OK ( 0.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/Fist/regtest-field (212 of 227) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/SWARM/regtest-glbopt-1 (216 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-linearscaling (215 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775376 OK ( 1.42 sec) 2gly_CI-NEB.inp -0.18925537289846 OK ( 1.27 sec) 2gly_EB-NEB.inp 49.32408422891560 OK ( 1.34 sec) 2gly_IT-NEB.inp 0.38518828458658 OK ( 0.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/NEB/regtest-1 (204 of 227) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615057 OK ( 1.70 sec) HeH-cdft-state-1.inp 0.048406444517 OK ( 2.33 sec) HeH-cdft-state-2-reversed.inp -1.819391902440 OK ( 2.44 sec) HeH-mixed-cdft-reversed-1.inp 616.641603575342 OK ( 0.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-cdft-3-1 (202 of 227) done in 10.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555821 OK ( 0.37 sec) H-0.inp -0.319258384771667 OK ( 0.07 sec) H2-0.inp -0.993280881213762 OK ( 0.21 sec) H2.inp -0.037305167769230 OK ( 0.13 sec) H2O-MNDO.inp -12.913048351744978 OK ( 0.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/SE/regtest-3-1 (211 of 227) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/TAMC/regtest (217 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS (218 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/NEB/regtest-3 (219 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.009948 OK ( 1.40 sec) H2O-VIB-MS-INT-2.inp 0.009948 OK ( 1.35 sec) vib-mixed.inp 2160.694012 OK ( 3.02 sec) dip-mixed.inp -17.248506334900597 OK ( 0.84 sec) vib-int-mixed.inp 2284.491113 OK ( 13.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-ot-1-vib (189 of 227) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-polar (220 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.62 sec) CH3OH_periodic.inp 2.456029 OK ( 0.49 sec) graphite.inp -1.073313 OK ( 1.48 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.50 sec) graphite_REPEAT.inp 0.006058 OK ( 1.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-properties/resp (209 of 227) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524416963 OK ( 0.80 sec) h2o_pbe_mom_s1.inp -16.95846444424901 OK ( 0.84 sec) h2o_pbe_mom_s2.inp -16.85959056542186 OK ( 0.94 sec) h2o_pbe_mom_s3.inp -16.81975343064440 OK ( 0.85 sec) h2o_pbe_t1.inp -16.96729857609425 OK ( 1.03 sec) h2o_pbe_mom_t2.inp -16.87080862223540 OK ( 0.77 sec) h2o_pbe_mom_t3.inp -16.82720533369756 OK ( 0.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-mom-1 (203 of 227) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QMMM/QS/regtest-lrigpw (222 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 5.42 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 5.12 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 5.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/FE/regtest-1 (193 of 227) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/FE/regtest-2 (223 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604438 OK ( 1.36 sec) 2gly_DIIS-NEB.inp -2.62726002522030 OK ( 1.47 sec) 2gly_DIIS-SD-NEB.inp -0.92697352460279 OK ( 0.87 sec) 2gly_DIIS-SD-2.inp -1.06490775790869 OK ( 1.24 sec) 2gly_DIIS-DNEB.inp -1.91989337360326 OK ( 1.39 sec) 2gly_DIIS-SM.inp 1.75820641299428 OK ( 1.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/NEB/regtest-2 (201 of 227) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-lsroks (221 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-fftw (224 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 0.97 sec) ch4-gapw-issc-2.inp 0.1124123675275539E+01 OK ( 1.02 sec) no-gapw-issc-1.inp 0.2411285287370004E+03 OK ( 1.09 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 0.44 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 0.83 sec) he-polar-1.inp 0.136258E+02 OK ( 0.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-spin-spin-1 (208 of 227) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/ATOM/regtest-libxc (225 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 0.59 sec) w3-filter.inp -51.14051793380909 OK ( 0.96 sec) w3-filter-2.inp -78.30555080270767 OK ( 0.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-linearscaling (215 of 227) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 0.70 sec) 2gly_IT-NEB-res.inp 0.38518828458658 OK ( 0.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/NEB/regtest-3 (219 of 227) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-sto (226 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-dm-ls-scf-4 (227 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/ATOM/regtest-libxc C_tpss_libxc.inp -37.642908568791 OK ( 0.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/ATOM/regtest-libxc (225 of 227) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026096073 OK ( 1.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QMMM/QS/regtest-lrigpw (222 of 227) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-fftw H2-big-1.inp -28.149134409271142 OK ( 1.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-fftw (224 of 227) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-lsroks O2.inp -31.43642997434284 OK ( 2.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-lsroks (221 of 227) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845315 OK ( 1.10 sec) opt-1.inp -.46916008E+03 OK ( 3.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-optbas (214 of 227) done in 6.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 3.37 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 2.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/FE/regtest-3 (213 of 227) done in 8.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.34 sec) LJ10_minhop_2.inp -0.28422124E-01 OK ( 0.25 sec) LJ10_mincrawl_1.inp -0.28422200E-01 OK ( 3.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/SWARM/regtest-glbopt-1 (216 of 227) done in 6.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/TAMC/regtest dimer.inp -31.336010791325382 OK ( 4.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/TAMC/regtest (217 of 227) done in 6.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 3.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/FE/regtest-2 (223 of 227) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 7.54 sec) he2_bug_disp.inp 0.144732E+03 OK ( 0.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-nmr-2 (210 of 227) done in 10.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-sto H2O_t1.inp -75.65968909943247 OK ( 3.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-sto (226 of 227) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS C.inp -5.33863059845551 OK ( 6.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS (218 of 227) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846818 OK ( 2.38 sec) He2-cdft-diag-1.inp -4.526329437291810 OK ( 2.56 sec) He2-cdft-diag-2.inp -4.526329530761158 OK ( 2.57 sec) He2-mixed-cdft-diag-1.inp 444.493157682008 OK ( 1.74 sec) He2-mixed-cdft-diag-2.inp 0.120864933677 OK ( 1.62 sec) He2-mixed-cdft-diag-3.inp 444.493471275984 OK ( 1.72 sec) He2-mixed-cdft-diag-5.inp 444.493471275984 OK ( 1.73 sec) He2-mixed-cdft-diag-6.inp 34.273313989931 OK ( 1.90 sec) He2-mixed-cdft-diag-7.inp 535.869873289152 OK ( 1.76 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112725633 OK ( 2.23 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417890472 OK ( 2.35 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790080739 OK ( 1.90 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224519970 OK ( 14.62 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492480 OK ( 13.33 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075422143 OK ( 17.09 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550176761 OK ( 14.91 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401415 OK ( 7.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-cdft-diag (144 of 227) done in 98.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705902113 OK ( 0.88 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705902117 OK ( 0.66 sec) H2O-dft-ls-PROOT3.inp -17.031737715849740 OK ( 0.71 sec) H2O-dft-ls-PROOT4.inp -17.031737702667691 OK ( 0.63 sec) H2O-dft-ls-PROOT5.inp -17.031737600341973 OK ( 0.60 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706145989 OK ( 0.60 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706145996 OK ( 0.60 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706145989 OK ( 0.57 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706145918 OK ( 0.58 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706152427 OK ( 0.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-dm-ls-scf-4 (227 of 227) done in 10.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-polar h2o_LRraman.inp 0.00613 OK ( 0.49 sec) h2o_LRraman_noort.inp 0.02330 OK ( 3.43 sec) H2O_md_polar.inp 0.63549 OK ( 13.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-polar (220 of 227) done in 19.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-kind ch2o_1.inp -22.56644338703062 OK ( 0.62 sec) ch2o_2.inp -22.56644338703062 OK ( 0.76 sec) ch2o_3.inp -59.93603129436782 OK ( 0.65 sec) ch2o_4.inp -59.93603129436784 OK ( 0.73 sec) ch2o_5.inp -22.56644338703062 OK ( 0.72 sec) ch2o_6.inp -59.93603129436783 OK ( 0.68 sec) ch2o_7.inp -22.56644338703062 OK ( 0.62 sec) ch2o_8.inp -22.56644338703058 OK ( 0.57 sec) ch2o_9.inp -22.56644338703062 OK ( 0.69 sec) H2_upf.inp -1.13501868290398 OK ( 6.21 sec) H2O_upf.inp -17.11482283395598 OK ( 8.25 sec) CH2O_upf.inp -22.74200371480759 OK ( 10.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/tests/QS/regtest-kind (205 of 227) done in 35.00 sec -------------------------------------------------------------------------- xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/xTB/regtest-2/HF-field-gopt.inp.out : Total energy: : ref = -5.660071543833 new = -5.66007154696196 relative error : 5.52812679e-10 > numerical tolerance = 5e-10 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-41-27 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=98.31, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=32.5823, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=26.8578, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=16.8775, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=9.944, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=4.842, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 1 Number of CORRECT tests 3129 Number of NEW tests 0 Total number of tests 3130 GREPME 0 1 3129 0 3130 X Summary: correct: 3129 / 3130; wrong: 1; 18min Status: FAILED -------------------------------------------------------------------------- Regtest took 1081.00 seconds. -------------------------------------------------------------------------- Fri Jun 14 19:59:27 UTC 2019 *************************** testing ended ******************************** EndDate: 2019-06-14 19:59:27+00:00