StartDate: 2019-06-14 19:32:04+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-gcc8... success :-) #################### Running Image cp2k-gcc8 #################### ========== 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 19:32:45 UTC 2019 configuration: local-ssmp regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45 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 8.3.0-6ubuntu1~18.04) 8.3.0 Copyright (C) 2018 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== CC (ssmp) =========== gcc --version gcc (Ubuntu 8.3.0-6ubuntu1~18.04) 8.3.0 Copyright (C) 2018 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== AR (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_19-32-45/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 (0x00007fffa293b000) libjsonfortran.so.7.0 => /opt/cp2k-toolchain/install/json_fortran-7.0.0/lib/libjsonfortran.so.7.0 (0x00007fb884b12000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.12.2/lib/libsymspg.so.1 (0x00007fb8848c6000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007fb8846c2000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007fb8844a3000) libfftw3.so.3 => /usr/lib/x86_64-linux-gnu/libfftw3.so.3 (0x00007fb8840a1000) libfftw3_omp.so.3 => /usr/lib/x86_64-linux-gnu/libfftw3_omp.so.3 (0x00007fb883e9a000) libopenblas.so.0 => /usr/lib/x86_64-linux-gnu/libopenblas.so.0 (0x00007fb881bf4000) libgfortran.so.5 => /usr/lib/x86_64-linux-gnu/libgfortran.so.5 (0x00007fb88177b000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007fb8813dd000) libgomp.so.1 => /usr/lib/x86_64-linux-gnu/libgomp.so.1 (0x00007fb8811ae000) libgcc_s.so.1 => /lib/x86_64-linux-gnu/libgcc_s.so.1 (0x00007fb880f96000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007fb880ba5000) /lib64/ld-linux-x86-64.so.2 (0x00007fb888609000) libgfortran.so.4 => /usr/lib/x86_64-linux-gnu/libgfortran.so.4 (0x00007fb8807c6000) libquadmath.so.0 => /usr/lib/x86_64-linux-gnu/libquadmath.so.0 (0x00007fb880586000) -------------------------------------------------------------------------- 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_19-32-45/test/UNIT/libcp2k_unittest (1 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-ri-rpa-axk (2 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-cdft-hirshfeld (3 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/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_19-32-45/tests/xTB/regtest-1 (4 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/xTB/regtest-3 (6 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/xTB/regtest-2 (5 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/xTB/regtest-4 (7 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/xTB/regtest-5 (8 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-almo-strong (9 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-cdft-5 (10 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-mp2-grad (13 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Pimd/regtest-1 (11 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-kp-2 (14 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Pimd/regtest-2 (12 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-pao-2 (15 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-tddfpt-2 (16 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-p-efield (17 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615057 OK ( 1.31 sec) He+-noconstraint.inp -2.05007934458371 OK ( 0.31 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.64 sec) HeH-cdft-1.inp 1.135281644087 OK ( 0.40 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.44 sec) HeH-cdft-3.inp 1.197176186064 OK ( 0.55 sec) HeH-cdft-4.inp 1.567706385954 OK ( 0.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-cdft-hirshfeld (3 of 227) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-mp2-stress (18 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327563711 OK ( 1.24 sec) H2O-32-xtb-ls-2.inp -46.150675466684653 OK ( 0.38 sec) H2O-32-xtb-ls-3.inp -92.315985245115925 OK ( 0.67 sec) H2O-32-xtb-ls-4.inp -92.315984055511123 OK ( 0.90 sec) H2O-32-xtb-ls-5.inp -92.315984901303835 OK ( 0.82 sec) H2O-32-xtb-ls-6.inp -92.315984055511123 OK ( 0.95 sec) H2O-32-xtb-ls-7.inp -92.315984880742988 OK ( 0.75 sec) H2O-32-xtb-ls-8.inp -92.315984904027999 OK ( 1.16 sec) H2O-xtb-tc2-1.inp -92.315984177975665 OK ( 0.90 sec) H2O-xtb-tc2-2.inp -92.315984177974983 OK ( 0.82 sec) H2O-32-xtb-trs4.inp -46.150675498716282 OK ( 0.54 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498716275 OK ( 0.56 sec) h2o_vib.inp 1465.675518 OK ( 3.72 sec) tmol.inp -41.908538858132445 OK ( 1.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/xTB/regtest-4 (7 of 227) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-ri-rpa (19 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102482 OK ( 0.80 sec) He2H-cdft-state-1a.inp 1.594524947122 OK ( 2.00 sec) He2H-cdft-state-1b.inp 0.515235783265 OK ( 4.25 sec) He2H-cdft-state-2a.inp 1.994632273717 OK ( 4.33 sec) He2H-cdft-state-2b.inp 1.852668458858 OK ( 2.28 sec) He2H-mixed-cdft-1.inp -6.84813719562129 OK ( 1.73 sec) He2H-mixed-cdft-2.inp -7.90368523777149 OK ( 1.30 sec) He2H-mixed-cdft-3.inp -5.78009324694269 OK ( 1.38 sec) He2H-mixed-cdft-4.inp -6.73674733698758 OK ( 6.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/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_19-32-45/tests/QS/regtest-kg (20 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-almo-strong atomic-water.inp -33.939454719891778 OK ( 10.07 sec) bn.inp -50.599959228858154 OK ( 10.69 sec) BNH2-sheet.inp -13.641848381243715 OK ( 13.47 sec) FH-chain.strong.inp -98.638850796080732 OK ( 2.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-almo-strong (9 of 227) done in 39.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.244989274618838 OK ( 47.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/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_19-32-45/tests/QS/regtest-gpw-8 (22 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-gpw-4 (21 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/xTB/regtest-3 NdF3.inp -16.30904020314353 OK ( 0.15 sec) h2o_rtp.inp -5.76549019125162 OK ( 9.56 sec) h2o_emd.inp -5.76683221361977 OK ( 4.79 sec) si8_wan.inp -14.36403406798008 OK ( 3.74 sec) si_kp.inp -14.75266668089124 OK ( 5.84 sec) tmol.inp -41.90853885813244 OK ( 1.59 sec) ch2o.inp -7.84456570305607 OK ( 0.26 sec) ch2o_print.inp -7.84456570305607 OK ( 0.42 sec) ch2o_cube.inp -7.84456570305607 OK ( 1.33 sec) ch2o_loc.inp -13.55045387785767 OK ( 1.47 sec) ch2o_mos.inp -7.84456570305607 OK ( 0.85 sec) si_print.inp -14.75266668088235 OK ( 4.28 sec) si_band.inp -14.75266668088235 OK ( 3.56 sec) H2O-geo-pdos.inp -5.76984102059289 OK ( 0.31 sec) graphite-stm.inp -7.91352193418522 OK ( 5.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/xTB/regtest-3 (6 of 227) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-gpw-2-3 (23 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010512329 OK ( 0.73 sec) H2O-field-gopt-lsd.inp -5.76960970105321 OK ( 4.41 sec) H2O-field.inp - OK ( 8.56 sec) H2O-field-lsd.inp -5.76948986139990 OK ( 1.37 sec) HF-field.inp -5.62817044142932 OK ( 2.63 sec) HF-field-gopt.inp -5.66007154707047 WRONG RESULT TEST 1 HF-field-debug.inp - OK ( 17.34 sec) HF-dfilter-debug.inp - OK ( 6.52 sec) HF-dfield-gopt.inp -5.66113975858255 OK ( 2.94 sec) HF-dfield.inp -5.66099020967573 OK ( 1.13 sec) HF-dfield-debug.inp - OK ( 9.13 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.22 sec) HF-loc-field-gopt.inp -5.66976248351875 OK ( 1.43 sec) HF-loc-field-debug.inp - OK ( 1.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/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_19-32-45/tests/QS/regtest-sccs-3 (24 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071198 OK ( 39.47 sec) ice.inp -46.31849039679944 OK ( 13.84 sec) ice2.inp -46.30633640977952 OK ( 37.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/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_19-32-45/tests/QS/regtest-gpw-5 (25 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665379895256 OK ( 17.66 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667238890011 OK ( 19.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-sccs-3 (24 of 227) done in 39.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 0.69 sec) ch2o_geo.inp -7.84652942485170 OK ( 0.32 sec) ch2o_lsd.inp -7.19650182424155 OK ( 1.76 sec) ch2o_smear.inp -7.19650182424155 OK ( 1.70 sec) tmol.inp -41.90853885813244 OK ( 1.37 sec) h2.inp -1.03458111733093 OK ( 0.38 sec) h2o-md.inp -185.14802701318183 OK ( 16.73 sec) h2o_str.inp -5.76547341028092 OK ( 8.29 sec) h2o-atprop.inp -185.16704903931225 OK ( 16.94 sec) h2o-atprop0.inp -187.45499307089048 OK ( 2.70 sec) si_geo.inp -14.55678348854956 OK ( 3.78 sec) si_kp.inp -14.75431646498811 OK ( 41.90 sec) h2o_dimer.inp -11.54506384130837 OK ( 1.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/xTB/regtest-1 (4 of 227) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-hfx-2 (27 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-hfx (26 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759380188 OK ( 1.32 sec) H2O-sl.inp -16.68704759380181 OK ( 2.35 sec) H2O-lsd-c.inp -16.68704759380188 OK ( 1.69 sec) H2O-lsd-sl.inp -16.68704759380181 OK ( 2.39 sec) H2O-lsd-c_ic.inp -16.68704759380188 OK ( 1.61 sec) H2O-lsd-sl_ic.inp -16.68704759380181 OK ( 2.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/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_19-32-45/tests/Fist/regtest-7-1 (28 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-mp2-stress H2O_stress_an.inp -8.33764715E-01 OK ( 34.32 sec) H2O_stress_numdiag_mme.inp -3.41719610E+00 OK ( 25.35 sec) H2_stress_num.inp -5.60041147E-01 OK ( 29.66 sec) H2_stress_num_mme.inp -5.49509871E-01 OK ( 31.08 sec) CH3_stress_an.inp 4.93407971E-01 OK ( 30.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-mp2-stress (18 of 227) done in 154.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-mom-2 (29 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420860838 OK ( 2.61 sec) H2O-field-gopt-lsd.inp -16.84348812830012 OK ( 5.32 sec) H2O-field.inp -15.90320150373293 OK ( 1.16 sec) H2O-field-lsd.inp -15.92914916395196 OK ( 1.70 sec) HF-field.inp -24.70767796237101 OK ( 6.40 sec) HF-field-gopt.inp -24.70292863028886 OK ( 17.44 sec) HF-field-debug.inp - OK ( 27.27 sec) HF-dfilter-debug.inp - OK ( 19.63 sec) HF-dfield-gopt.inp -24.70417205608724 OK ( 11.56 sec) HF-dfield.inp -24.70404339826426 OK ( 5.28 sec) HF-dfield-debug.inp - OK ( 25.52 sec) HF-loc-field.inp -24.70412191165730 OK ( 5.82 sec) HF-loc-field-gopt.inp -24.72100063320888 OK ( 16.72 sec) HF-loc-field-debug.inp - OK ( 13.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/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_19-32-45/tests/QS/regtest-gw (30 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764182 OK ( 4.43 sec) hcn_ts_r.inp 0.0841824082 OK ( 4.59 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 3.81 sec) hcn_ts_fix_e.inp -0.0641025094 OK ( 8.83 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 8.43 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 7.94 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 7.91 sec) hcn_md.inp -16.50121471893114 OK ( 4.98 sec) hcn_meta_coord.inp -16.65113632018282 OK ( 5.96 sec) hcn_meta_chaincoord.inp -16.64019903523835 OK ( 6.04 sec) hcn_meta_chaincoord_kind.inp -16.64019903523831 OK ( 6.21 sec) H2O_meta_pop.inp -17.15519750002437 OK ( 5.83 sec) H2O_meta_langevin.inp -17.16840574680334 OK ( 6.84 sec) Au13ico_mtd.inp -433.32355790138325 OK ( 10.37 sec) Au12_rmsd_AB_mtd.inp -397.79481882164532 OK ( 7.76 sec) Au12_rmsd_A_mtd.inp -397.77606915976770 OK ( 7.71 sec) H2O-tpss_lsd.inp -34.34058398102034 OK ( 5.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-gpw-2-3 (23 of 227) done in 120.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-rel (31 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28412117 OK ( 0.67 sec) si8_broy_stm.inp -30.92831595105479 OK ( 3.42 sec) si8_broy_wc.inp 1902.3464286560 OK ( 2.73 sec) si8_broy_wc_crazy.inp 149.4749285604 OK ( 3.36 sec) si8_broy_wc_crazy_ene.inp 154.1072048901 OK ( 3.12 sec) si8_broy_dav_t300.inp -30.97124289403617 OK ( 3.82 sec) si8_broy_dav_t300_r.inp -31.06536104799893 OK ( 5.27 sec) si8_broy_dav_t5000_r.inp -31.15851463885840 OK ( 3.83 sec) si8_broy_dav_t300_lsd.inp -30.97300207092919 OK ( 6.95 sec) si8_broy_std_md.inp -31.06548770704141 OK ( 9.22 sec) si8_broy_dav_md.inp -31.07283550679195 OK ( 9.00 sec) si8_broy_davsparse_md.inp -31.06607603272777 OK ( 8.42 sec) si8_broy_ch.inp -30.95911274380951 OK ( 7.00 sec) mao_1.inp -34.30168601782068 OK ( 14.63 sec) mao_2.inp -34.30168601782071 OK ( 13.74 sec) mao_3.inp -34.30168601782067 OK ( 13.59 sec) mao_4.inp -16.76483187199738 OK ( 14.45 sec) mao_5.inp -17.15424637319671 OK ( 4.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-gpw-8 (22 of 227) done in 134.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-admm-qps (32 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812326309 OK ( 1.62 sec) H2O_pao_exp.inp -17.202700832965448 OK ( 8.98 sec) H2O_pao_fock.inp -17.202700809205794 OK ( 19.89 sec) H2O_pao_rotinv.inp -17.202692125248703 OK ( 47.15 sec) H2O_pao_eq_prim.inp -17.202700829851945 OK ( 1.04 sec) H2O_pao_gth.inp -17.202684748184879 OK ( 20.06 sec) H2O_pao_exp_cluster.inp -17.202700830164311 OK ( 0.88 sec) H2O_pao_exp_cluster_sp.inp -17.202698918740609 OK ( 0.73 sec) H2O_pao_exp_sp.inp -17.202700462607776 OK ( 0.85 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 19.39 sec) H2O_pao_exp_hybrid.inp -17.202700830084275 OK ( 3.89 sec) H2O_pao_fock_hybrid.inp -17.202700806798667 OK ( 5.75 sec) H2O_pao_rotinv_hybrid.inp -17.202694081279649 OK ( 15.99 sec) H2O_pao_gth_hybrid.inp -17.202681595944735 OK ( 2.43 sec) H2O_ref2.inp -17.202822380853696 OK ( 1.82 sec) H2O_pao_rotinv_restart.inp -17.202811345559486 OK ( 1.60 sec) H2O_pao_check_grad.inp - OK ( 9.23 sec) H2O_pao_mixing.inp -17.204697953022389 OK ( 12.94 sec) H2O_pao_minimal.inp -17.140031230468164 OK ( 1.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-pao-2 (15 of 227) done in 183.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-sccs-1 (33 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535885578 OK ( 1.24 sec) H2O-6.inp -17.14603641576939 OK ( 0.45 sec) H2-geo-1.inp -0.58531808517896 OK ( 0.74 sec) H2-geo-2.inp -1.12365243716354 OK ( 2.61 sec) H2-geo-3.inp -1.12364549811055 OK ( 1.89 sec) H2-geo-4.inp -1.09108573590442 OK ( 5.84 sec) H2-geo-5.inp -1.15154865141618 OK ( 17.77 sec) Cu.inp -64.51883502592331 OK ( 1.10 sec) H2O-debug-1.inp -8.12084591824420 OK ( 2.23 sec) H2O-debug-2.inp -16.00183627256370 OK ( 1.29 sec) H2O-debug-3.inp -15.74262975087415 OK ( 0.69 sec) H2O-debug-4.inp -15.74262975087414 OK ( 0.78 sec) C2H4-meta.inp -14.34735860769280 OK ( 1.04 sec) test-pdb.inp -115.77996962493079 OK ( 3.32 sec) H2O+SC.inp - OK ( 1.85 sec) spin_restraint.inp -4.63868802467656 OK ( 2.64 sec) H2O-meta_g.inp -17.16168353864566 OK ( 4.02 sec) H2O-meta_hydro.inp -77.65379785725436 OK ( 3.85 sec) H2O-7.inp -17.14737299477587 OK ( 2.02 sec) H2O_wavelet_free.inp -16.59417144697735 OK ( 1.44 sec) H2O_wavelet_free2.inp -16.58217277102578 OK ( 1.53 sec) H2O_wavelet_XZ.inp -16.58705134777258 OK ( 1.31 sec) NO2-EFG-1.inp 0.2895206349786452E+00 OK ( 0.90 sec) H2O-8.inp -16.99998002341024 OK ( 1.41 sec) H2O-9.inp -17.16151288983610 OK ( 7.69 sec) H.inp -0.40345508311902 OK ( 1.16 sec) basis_none_1.inp -17.10569678703705 OK ( 12.63 sec) basis_none_2.inp -17.11076726662850 OK ( 8.30 sec) cell-1.inp -21.0495583581 OK ( 1.11 sec) cell-2.inp -21.0496558677 OK ( 0.93 sec) He3_multi_ddapc.inp -7.33496693770028 OK ( 1.53 sec) N.inp -9.66927782045851 OK ( 0.84 sec) N_notfixedMM.inp -9.66080047890003 OK ( 0.87 sec) h2o-otdiag.inp -17.09951347001624 OK ( 2.54 sec) h2o-diag.inp -16.10105776220370 OK ( 0.44 sec) h2o-diag-sub.inp -17.10796281400149 OK ( 0.92 sec) h2o-otdiag-lsd.inp -12.43939517292090 OK ( 2.52 sec) H2O-extpot.inp -17.140002715561547 OK ( 5.21 sec) H-extpot.inp 0.367583149161544 OK ( 2.40 sec) H2O-analytic_vee.inp -17.165089831978861 OK ( 7.72 sec) H2O-read_cube.inp -17.165069594465521 OK ( 3.18 sec) 2H2O_meta_welltemp.inp -34.16302155141472 OK ( 2.88 sec) ND3_meta_welltemp.inp -11.80921591725916 OK ( 1.41 sec) H2O-gapw.inp -17.13880431623737 OK ( 1.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-gpw-4 (21 of 227) done in 143.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-kp-1 (34 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -17.082601806719275 OK ( 16.65 sec) H2O_grad_gpw.inp -17.082584774499722 OK ( 27.19 sec) H2_H2_no_freeHFX.inp -2.307711033963854 OK ( 7.58 sec) O2_dyn.inp -31.653804574525580 OK ( 33.77 sec) O2_dyn_mme.inp 0.62545275 OK ( 21.92 sec) CH3_dyn_screen.inp -7.038290770215115 OK ( 33.39 sec) MOM_MP2_geoopt.inp -16.803428386113019 OK ( 32.38 sec) H2O_MD_mme.inp -17.056807611794738 OK ( 14.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-mp2-grad (13 of 227) done in 192.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-kp-3 (35 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300646947 OK ( 3.42 sec) si8_kerker.inp -31.15224294850918 OK ( 3.35 sec) si8_pulay.inp -31.16058546016181 OK ( 3.71 sec) si8_broy.inp -31.14863007616836 OK ( 3.37 sec) si8_pulay_md.inp -31.16148751725102 OK ( 13.65 sec) si8_pulay_skip.inp -31.16145405088853 OK ( 6.13 sec) si8_pulay_reduce.inp -31.16058546016088 OK ( 3.48 sec) si8_pulay_restore.inp -31.16058546016081 OK ( 3.55 sec) si8_pulay_inverse.inp -31.16058546016058 OK ( 3.43 sec) si8_pulay_inv_dbcsr.inp -31.16058546015937 OK ( 3.31 sec) si8_pulay_off.inp -33.01431207828522 OK ( 3.37 sec) si8_pmix_nosmear_mocubes.inp -31.18760296982244 OK ( 3.55 sec) si8_pulay_mocubes.inp -31.16058546016111 OK ( 3.50 sec) si7c_kerker_test4.inp -32.89092890918083 OK ( 4.17 sec) si7c_kerker_test4_nopmix.inp -32.96309487108205 OK ( 4.06 sec) si7c_pulay_gapw.inp -32.83710556023741 OK ( 5.42 sec) si7c_broy_gapw.inp -32.76991775855256 OK ( 5.94 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474205772 OK ( 7.17 sec) si7c_broy_gapw_a04_restart.inp -32.70494373736451 OK ( 1.36 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168871442 OK ( 7.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-gpw-5 (25 of 227) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-slab (36 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.85331 OK ( 29.24 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21231 OK ( 31.16 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.90427 OK ( 36.59 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.18879 OK ( 31.94 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87158 OK ( 29.68 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.87076 OK ( 23.37 sec) no_pbe_uks_d_tddfpt.inp 0.27364 OK ( 16.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-tddfpt-2 (16 of 227) done in 203.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/ATOM/regtest-pseudo (37 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-kg H2_MD.inp -3.154884314878192 OK ( 13.28 sec) H2_MD-2.inp -3.154887417315794 OK ( 10.02 sec) H2_MD-3.inp -2.128219661816162 OK ( 8.68 sec) H2-libxc.inp -3.045352311648390 OK ( 0.67 sec) H2-libxc-ot.inp -3.045352311439548 OK ( 2.67 sec) H2-libxc-diag.inp -3.045352311652288 OK ( 1.38 sec) geo-phase-1.inp -2.229629926183224 OK ( 19.02 sec) geo-phase-2.inp - OK ( 0.16 sec) H2_KG-1.inp -3.085715086489010 OK ( 0.90 sec) H2_KG-2.inp -3.226998187507610 OK ( 3.82 sec) H2_H2O-xcLC.inp -18.143825547885854 OK ( 1.11 sec) H2_H2O-xcLLP.inp -18.143534964747058 OK ( 1.02 sec) H2_H2O-xcPW86.inp -18.143043340247036 OK ( 1.01 sec) H2_H2O-xcPW91.inp -18.142668216945417 OK ( 1.06 sec) H2_H2O-xcT92.inp -18.143724634599987 OK ( 1.03 sec) H2_H2O-xcLLP_ec.inp -18.1323810074 OK ( 1.05 sec) H2_H2O_ks.inp -18.130229622911166 OK ( 2.05 sec) H2_H2O_lsks.inp -18.130225854904943 OK ( 1.64 sec) H2_H2O_ec.inp -18.4641086282 OK ( 2.97 sec) H2_H2O_ecprim.inp -18.4071025433 OK ( 2.51 sec) 2H2O_ecmao.inp -34.0838901711 OK ( 13.62 sec) 2H2O_ecmao2.inp -34.5024586834 OK ( 62.29 sec) H2-none.inp -3.359679775570800 OK ( 1.91 sec) H2_H2O-vdW.inp -18.149003390914363 OK ( 1.20 sec) H2_H2O-lri.inp 0.00011458 OK ( 6.25 sec) H2_H2O-kglri.inp -18.315743027768224 OK ( 6.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-kg (20 of 227) done in 177.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/DFTB/regtest-scc (38 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913258753 OK ( 15.02 sec) H2O_sccs_td_cd5_fg.inp -17.23638536454364 OK ( 17.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-sccs-1 (33 of 227) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/DFTB/regtest-scc-2 (39 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-kp-3 cc1.inp -45.38964266770500 OK ( 29.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/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_19-32-45/tests/QS/regtest-gpw-3 (40 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 46.53 sec) Ar_2.inp -1055.79170847236128 OK ( 3.65 sec) Ar_3.inp -1055.30526447111060 OK ( 4.04 sec) Al_1_4.inp -8.27931596226328 OK ( 27.99 sec) H_sym.inp - OK ( 0.97 sec) cc1.inp -45.64761389790397 OK ( 27.94 sec) cc2.inp -46.03625569798456 OK ( 29.77 sec) C_bs.inp -11.26359819449280 OK ( 2.09 sec) C_band1.inp -45.08915810859661 OK ( 9.99 sec) C_band2.inp -45.08915810859661 OK ( 9.36 sec) C_band3.inp -45.08903830930020 OK ( 11.90 sec) ccn1.inp 12.8455 OK ( 8.09 sec) ccn2.inp 12.8456 OK ( 13.13 sec) ccn3.inp 3.7586 OK ( 3.76 sec) ccn4.inp 3.7586 OK ( 6.74 sec) cc2_lri.inp -55.63725190466971 OK ( 18.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-kp-2 (14 of 227) done in 231.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-ot (41 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089173 OK ( 2.17 sec) H2O-hfx-2.inp -75.88215405089173 OK ( 2.58 sec) H2O-hfx-3.inp -75.90339016479420 OK ( 2.33 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 7.42 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 7.25 sec) H2O_pw.inp -3.7204188635 OK ( 4.56 sec) 4H2O-disk.inp -301.75610704460996 OK ( 6.85 sec) 4H2O-mix-disk-ram.inp -301.75610704461172 OK ( 6.75 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704460161 OK ( 16.64 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 17.27 sec) H2O-hfx-emd-restart.inp -0.168759280410E+02 OK ( 10.98 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 11.14 sec) H2O-hfx-atprop.inp -16.95511512921175 OK ( 2.29 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 11.13 sec) H2O-hfx-ls-rtp.inp -16.83980778496522 OK ( 5.33 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496522 OK ( 5.65 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 10.40 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 12.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-hfx (26 of 227) done in 151.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.160124539933715 OK ( 23.63 sec) RI_RPA_H2O_overlap_metric.inp -17.159915456243340 OK ( 18.87 sec) RI_RPA_CH3.inp -7.416548172701907 OK ( 27.99 sec) RI_RPA_H2O_SYRK.inp -17.160124539933772 OK ( 21.62 sec) RI_RPA_minimax_H_atom.inp -0.510122901484683 OK ( 4.06 sec) RI_RPA_H2O_minimax.inp -17.160123825539117 OK ( 21.15 sec) RI_RPA_H2O_im_time_minimax.inp -17.160043265155355 OK ( 5.06 sec) RI_RPA_H2O_PBE0.inp -17.137291323357754 OK ( 23.43 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.139647828523213 OK ( 27.80 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463745274 OK ( 4.61 sec) RPA_kpoints_H2O.inp -17.384611910789022 OK ( 18.54 sec) RPA_kpoints_H2O_non_zero_group_sizes.inp -17.384611923796406 OK ( 21.56 sec) RPA_kpoints_from_Gamma_H2O.inp -17.384614981790151 OK ( 12.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-ri-rpa (19 of 227) done in 236.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-ps-implicit-2-1 (43 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-gpw-1 (42 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 2.55 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 2.84 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 2.72 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 3.78 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 3.80 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 2.63 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 2.83 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 2.91 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 ( 0.48 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 1.15 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.21 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 1.12 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 1.20 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 1.10 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 2.49 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 2.69 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 2.94 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 2.47 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 2.67 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 2.91 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 4.20 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 2.50 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 2.48 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 2.44 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 2.26 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 2.50 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 2.52 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 2.75 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 2.59 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 2.77 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 2.58 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 2.57 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 2.46 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 5.08 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 5.19 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 5.81 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 6.08 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 4.32 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 10.84 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 3.83 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 3.78 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 1.14 sec) UO2-4x4x4-core-shell-debug.inp 0.0000136383 OK ( 2.54 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 1.30 sec) UO2-4x4x4-autofit.inp -948.240950200291991 OK ( 1.58 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.19 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.40 sec) UO2-2x2x2-coord-0.inp -77.461096471996413 OK ( 0.20 sec) UO2-2x2x2-coord-1.inp -77.461096471996370 OK ( 0.17 sec) UO2-2x2x2-coord-2.inp -77.461096471996385 OK ( 0.17 sec) UO2-2x2x2-coord-3.inp -77.461096471996370 OK ( 0.18 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482420359 OK ( 0.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Fist/regtest-7-1 (28 of 227) done in 152.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-rtp-3 (44 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190631E-003 OK ( 49.14 sec) water-micro-helium-therminit.inp 1.0713749938279322E-003 OK ( 48.93 sec) w512_pint_nose.inp 9.5780711530208382 OK ( 2.66 sec) w512_pint_gle.inp -3.5646497002021591 OK ( 3.72 sec) w512_pint_pile.inp 3.1079980573534076 OK ( 5.78 sec) w512_pint_piglet.inp 218.99114652708710 OK ( 37.39 sec) w512_pint_qtb_fp0.inp 3.1097152626530042 OK ( 6.39 sec) w512_pint_qtb_fp1.inp 3.1102704018035983 OK ( 6.36 sec) w512_pint_qtb_fp1-1.restart 8.5170440538052006 OK ( 7.24 sec) centroid_velocity_init.inp 0.32999751991202314 OK ( 0.55 sec) he32_density.inp -6.8432379611996024E-005 OK ( 11.04 sec) he32_only_worm.inp -7.4218580526706106E-005 OK ( 30.17 sec) he32_only_worm_restart.inp -7.4132839644739615E-005 OK ( 11.36 sec) water-in-helium-worm.inp -4.2313594800857311E-004 OK ( 28.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Pimd/regtest-2 (12 of 227) done in 270.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-dft-vdw-corr-3 (45 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24953726498480 OK ( 19.94 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94460291504248 OK ( 19.61 sec) h2o_pbe0_admm-none_mom_s2.inp -16.85700206144972 OK ( 23.17 sec) h2o_pbe0_admm-none_t1.inp -16.95601021348503 OK ( 31.00 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87732775152200 OK ( 28.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-mom-2 (29 of 227) done in 124.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Fist/regtest-opt (46 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-rel h2o-1.inp -75.93975427734043 OK ( 6.62 sec) h2o-2.inp -75.93978939364005 OK ( 6.04 sec) h2o-3.inp -75.94409355542498 OK ( 20.43 sec) h2o-4.inp -75.95928403944772 OK ( 20.48 sec) h2o-5.inp -75.51398967244035 OK ( 20.28 sec) Hg_rel.inp -19596.66535608911363 OK ( 40.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-rel (31 of 227) done in 117.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-hfx-block (47 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.137164502735171 OK ( 25.59 sec) G0W0_H2O_PBE_ev_sc.inp -17.102011700623983 OK ( 22.46 sec) G0W0_OH_PBE_ev_sc.inp -16.449688522989977 OK ( 23.96 sec) G0W0_H2O_PBE_ev_sc_RI_HFX.inp -13.159626708388668 OK ( 21.69 sec) G0W0_H2O_PBE_periodic.inp -17.143194694027976 OK ( 12.99 sec) G0W0_H2O_PBE_pade.inp 16.38 OK ( 21.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-gw (30 of 227) done in 131.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-ls-rtp (48 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-kp-1 c_1.inp -45.10384660417797 OK ( 8.47 sec) c_2.inp -45.68042106170800 OK ( 17.66 sec) c_3.inp -45.66762356228017 OK ( 11.09 sec) c_4.inp -45.66762356228013 OK ( 10.75 sec) c_5.inp -46.02680478900346 OK ( 6.62 sec) c_6.inp -45.65758013574599 OK ( 6.47 sec) c_gapw.inp -302.06260708401174 OK ( 15.36 sec) c_gapwxc.inp -45.66746891705024 OK ( 14.17 sec) cn_1.inp -49.27303752713708 OK ( 14.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-kp-1 (34 of 227) done in 109.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QMMM/SE/regtest-force-mixing (49 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74956799 OK ( 20.24 sec) hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 20.92 sec) hbn3_1h2o_dipcor_ff.inp 13.98723226 OK ( 20.65 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.32531993 OK ( 21.33 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 18.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-slab (36 of 227) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-xc (50 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083853862 OK ( 10.10 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083455997 OK ( 29.17 sec) H2O-ADMMP-OPTX.inp -16.85527517093384 OK ( 2.77 sec) H2O-ADMMS.inp -16.85334183947307 OK ( 3.87 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905328 OK ( 29.65 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257215 OK ( 39.06 sec) O2-triplett-ADMMS.inp -31.21968910651582 OK ( 7.58 sec) H2O-ADMMS-OPTX.inp -16.85655784132823 OK ( 3.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-admm-qps (32 of 227) done in 128.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-hfx-wfn-fitting (51 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-gpw-3 H+.inp 0.01842623370778 OK ( 0.71 sec) H+.TI.inp 0.01842623370778 OK ( 0.80 sec) He2H-.inp -0.64219584509871 OK ( 0.55 sec) H+-bloechl.inp 0.01842328533394 OK ( 0.45 sec) He2H-bloechl-md.inp -0.53855807719789 OK ( 0.90 sec) He2H-bloechl.inp -0.33998448719887 OK ( 0.48 sec) H2O-bloechl.inp -17.15579833538241 OK ( 2.66 sec) H2O-bloechl-Spl.inp -17.15578542659978 OK ( 2.84 sec) H2O-bloechl-restraint.inp -17.14839328274759 OK ( 4.02 sec) CN.inp 0.751382 OK ( 0.52 sec) rsgrid-dist-1.inp -1.71460240870923 OK ( 2.20 sec) 2H2O_bsse.inp -0.000221 OK ( 1.55 sec) 2H2O_bsse_r.inp -0.000221 OK ( 0.87 sec) 3H2O_bsse.inp -1.271091 OK ( 2.79 sec) 3H2O_bsse_multi_LIST.inp -1.271091 OK ( 2.85 sec) OH-H2O-bsse.inp -0.112213 OK ( 6.05 sec) H2O-langevin-1.inp -17.14549194477159 OK ( 0.98 sec) H2O-langevin-2.inp -17.14566019283183 OK ( 0.64 sec) H2O-ref-1.inp -17.14023455321826 OK ( 1.10 sec) H2O-ref-2.inp -17.14023455852142 OK ( 0.82 sec) H2O-ata.inp -17.14619644954590 OK ( 0.86 sec) CN-lowdin.inp 1.000000 OK ( 0.55 sec) H-ROKS.inp -0.47437344090953 OK ( 0.74 sec) N-ROKS.inp -9.72861898224371 OK ( 0.79 sec) O2-ROKS.inp -31.86289250210087 OK ( 3.54 sec) H+solv1.inp -0.10460403923644 OK ( 2.55 sec) H2O-solv.inp -14.76967241572261 OK ( 2.70 sec) H2O-solv2.inp -14.76967241572262 OK ( 2.58 sec) H2O-xc_none.inp -13.34544335665427 OK ( 1.66 sec) dynamics.inp -15.53408184177354 OK ( 0.54 sec) CH3OH.inp - OK ( 0.67 sec) rsgrid-dist-2.inp -17.15330028497962 OK ( 2.00 sec) rsgrid-dist-3.inp -16.47649111001152 OK ( 2.12 sec) dynamics-2.inp -17.19699427513456 OK ( 2.40 sec) ghost_overlap.inp -17.10554013166128 OK ( 2.12 sec) ghost_overlap_vdw.inp -17.10561530236841 OK ( 2.01 sec) NO2-mulliken.inp 1.000000 OK ( 2.45 sec) NO2-lowdin.inp 1.000000 OK ( 2.43 sec) O2-UKS-GPW-relax_multip.inp -31.86509210046759 OK ( 0.91 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069235402 OK ( 6.29 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209571111 OK ( 13.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-gpw-3 (40 of 227) done in 100.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-tddfpt (52 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-ot C2H4-init.inp -12.67942274233262 OK ( 0.40 sec) C2H4.inp -13.40449179372096 OK ( 2.10 sec) He2_ddapc_constraint.inp -5.12409717641063 OK ( 2.59 sec) He2_ddapc_constraint-2.inp -45.93916284463607 OK ( 2.74 sec) He2_ddapc_constraint-3.inp -6.83736408125333 OK ( 3.06 sec) He2_none.inp -5.14307655580282 OK ( 1.28 sec) He2_none_full_all.inp -5.14633419449010 OK ( 2.87 sec) He2_none_full_single.inp -5.14635296460520 OK ( 2.58 sec) He2_none_full_inverse.inp -5.14635321490828 OK ( 2.51 sec) He2_lumos.inp - OK ( 6.86 sec) H2O-geo-ot-evals.inp -16.79779859561357 OK ( 1.16 sec) H2O-geo-ot-mols.inp -33.56384349081976 OK ( 2.46 sec) H2O-geo-ot-pdos.inp -17.11010057083331 OK ( 3.91 sec) H2O-geo-pdos.inp -17.11090886162137 OK ( 3.64 sec) H2O-geo-pdos_comp.inp -17.11090886166301 OK ( 5.21 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083330 OK ( 6.22 sec) H2O-geo-pdos_comp_list.inp -17.11090886166301 OK ( 5.25 sec) H2O-geo-ot-lumo-all.inp -17.08951226957499 OK ( 3.87 sec) sic_ddapc_rt.inp -13.49756230181386 OK ( 1.25 sec) He2_ddapc_constraint-4.inp -5.11306984458353 OK ( 2.50 sec) H2-BECKE-MD.inp -1.22343353229853 OK ( 12.02 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115980 OK ( 6.98 sec) sic_energy.inp -16.68885651350374 OK ( 0.60 sec) C2H4-elf.inp -13.40989428665441 OK ( 1.62 sec) He_a_xyz.inp -2.79892971636464 OK ( 0.23 sec) He_a_xz.inp -2.79892418663782 OK ( 0.22 sec) He_a_yz.inp -2.79892418663782 OK ( 0.26 sec) He_a_xy.inp -2.79892418663782 OK ( 0.30 sec) He_a_x.inp -2.79893091482718 OK ( 0.35 sec) He_a_y.inp -2.79893091482718 OK ( 0.27 sec) He_a_z.inp -2.79893091482718 OK ( 0.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/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_19-32-45/tests/QS/regtest-libxc (53 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/ATOM/regtest-pseudo C-HF-q4.inp 0.0493498902 OK ( 15.01 sec) H-B3LYP-q1.inp 2.5421535009 OK ( 14.67 sec) O-B97-q6.inp 0.0006817003 OK ( 16.00 sec) O-PBE0-q6.inp 2055.4452257297 OK ( 25.49 sec) O_KG.inp 0.9385716530E-01 OK ( 0.08 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.09 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.39 sec) C_nlcc_3.inp 21.5235623463 OK ( 7.53 sec) C_nlcc_4.inp 1226.0147418667 OK ( 43.22 sec) upf1.inp -5.352864657647 OK ( 0.77 sec) upf2.inp -5.363886120382 OK ( 0.63 sec) ecp1.inp -5.362932801635 OK ( 0.11 sec) ecp2.inp -5.362932801635 OK ( 0.10 sec) ecp3.inp -14.882766372377 OK ( 0.12 sec) C_basis1.inp -37.747721651890 OK ( 0.35 sec) C_basis2.inp -37.728835366125 OK ( 0.06 sec) C_basis3.inp -13.923782735900 OK ( 0.33 sec) C_grb.inp -5.360945665362 OK ( 0.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/ATOM/regtest-pseudo (37 of 227) done in 132.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-ps-implicit-2-2 (54 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105673132 OK ( 34.55 sec) H2plus2_implicit_md.inp -0.480570779543834 OK ( 23.09 sec) Hplus_dbl_cstr_md.inp -0.240556884150052 OK ( 12.32 sec) H2O_dbl_cstr_otcg.inp -17.21985837788911 OK ( 15.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-ps-implicit-2-1 (43 of 227) done in 88.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732555 OK ( 0.26 sec) ch2o-2.inp -5.75087368892706 OK ( 0.15 sec) ch2o-3.inp -5.75463060809440 OK ( 0.37 sec) H+.inp 0.23499952945092 OK ( 0.82 sec) ch2o-4.inp -5.75087369849491 OK ( 0.37 sec) ch2o-5.inp -5.75463063389099 OK ( 1.12 sec) ch2o.inp -5.75087391751536 OK ( 0.13 sec) ch2o-r.inp -5.75087391754637 OK ( 0.11 sec) ch2o-p.inp -5.75087391754637 OK ( 0.13 sec) co.inp -5.04980895105760 OK ( 0.09 sec) h2o-1.inp -130.55701160134765 OK ( 3.03 sec) h2o-2.inp -130.54671457542989 OK ( 2.29 sec) h2o-3.inp -130.53135445145830 OK ( 2.58 sec) h2o-4.inp -130.55701202522687 OK ( 2.90 sec) h2o.inp -130.41378131485678 OK ( 1.34 sec) h2o_hb_corr.inp -12.22019537999129 OK ( 1.82 sec) ch2o-ot1.inp -5.75817760657274 OK ( 0.23 sec) ch2o-ot2.inp -5.60300975790435 OK ( 0.18 sec) ch2o-ot3.inp -5.74238713882779 OK ( 0.18 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.17 sec) ch2o-ot6.inp -5.72519022607778 OK ( 0.17 sec) h2o-5.inp -130.55701160134765 OK ( 3.32 sec) test-lsd.inp -5.75878702495212 OK ( 0.79 sec) fa_atprop.inp -5.75463073188987 OK ( 0.29 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.13 sec) h2o_atprop.inp -130.55609411129308 OK ( 9.39 sec) h2o_md.inp -130.43511524968483 OK ( 5.54 sec) h2o_emd.inp -4.06522754234820 OK ( 2.38 sec) h2o_rtp.inp -4.06552855730936 OK ( 0.88 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 3.22 sec) h2o_hb_corr_1.inp -12.22019537999129 OK ( 1.87 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 1.67 sec) h2o_disp1.inp -130.41378131485678 OK ( 1.50 sec) h2o_disp2.inp -130.75835613183952 OK ( 1.88 sec) h2o_disp3.inp -130.76542984866674 OK ( 7.95 sec) h2o-6.inp -131.25337252595816 OK ( 7.29 sec) h2o-7.inp -131.26536755467671 OK ( 9.45 sec) h2o-atprop1.inp -130.77763634728399 OK ( 11.08 sec) h2o-atprop2.inp -131.68099550861820 OK ( 11.79 sec) h2o-atprop3.inp -131.33465894123006 OK ( 6.99 sec) c_kp1.inp -13.76936383448729 OK ( 9.59 sec) c_kp2.inp -13.76786043591555 OK ( 10.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/DFTB/regtest-scc (38 of 227) done in 137.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-gpw-6-2 (56 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QMMM/QS/regtest-1 (55 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-gpw-1 Ar.inp -21.04944232945006 OK ( 0.74 sec) NO2_lsd.inp -41.80953286582597 OK ( 1.94 sec) Ar-2.inp -21.04944232945006 OK ( 0.81 sec) Ar-3.inp -21.04610871679238 OK ( 0.48 sec) H2O_tddfpt.inp - OK ( 3.03 sec) H2O-tddfpt-saop.inp -17.25120086999037 OK ( 7.40 sec) Ar-4.inp -21.02354170107187 OK ( 1.52 sec) Ar-5.inp -20.99356122928001 OK ( 0.70 sec) pyridine.inp -57.88808977114641 OK ( 1.94 sec) Ar-12.inp -20.98454527375585 OK ( 0.19 sec) Ar-6.inp -63.10192148105189 OK ( 0.50 sec) Ar-7.inp -63.10192148105186 OK ( 0.55 sec) Ar-8.inp -63.10192148105187 OK ( 0.45 sec) Ar-9.inp -63.29915444324062 OK ( 0.83 sec) Ar-10.inp -63.29916456439324 OK ( 0.66 sec) Ar-11.inp -63.29916456439324 OK ( 0.68 sec) Ar-13.inp -21.19887771998747 OK ( 1.97 sec) K2.inp -0.37652979291129 OK ( 1.35 sec) H2.inp -1.06345574964568 OK ( 0.32 sec) H2O-geoopt.inp -17.15265558923486 OK ( 1.58 sec) H2O-fixed.inp -17.15247383311388 OK ( 1.56 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.79 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.57 sec) H2-inpp.inp - OK ( 0.39 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.50 sec) core_pp_1.inp -17.06757316657722 OK ( 0.36 sec) core_pp_2.inp -16.52445511125474 OK ( 0.48 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.11 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.61 sec) Ar-fine-1.inp -21.10344502369165 OK ( 0.31 sec) H2O-none.inp -17.64549062021286 OK ( 0.24 sec) H2O-noheader.inp -17.64549062021286 OK ( 0.36 sec) h4.t1.inp -2.09271001057167 OK ( 0.41 sec) h4.t2.inp -1.16908577342979 OK ( 0.50 sec) h4.t3.inp -2.02728809228231 OK ( 0.71 sec) h4.t4.inp 2.20545334176721 OK ( 0.44 sec) h4.t5.inp -2.09271001057167 OK ( 0.37 sec) h2.t1.inp -1.13667556231479 OK ( 4.87 sec) h2.t2.inp -1.13667556231480 OK ( 4.78 sec) Li2-0-SCF-PBE.inp -3.49794779473778 OK ( 20.45 sec) Li2-1-nSCF-EV.inp -3.56444711606907 OK ( 0.85 sec) Li2-2-nSCF-EV93.inp -3.88603502173859 OK ( 0.83 sec) Li2-3-nSCF-EV93.inp 0.054495957291 OK ( 0.95 sec) Li2-4-nSCF-EV93.inp -0.128988862489 OK ( 0.81 sec) Ne_debug.inp -34.33457110273913 OK ( 2.30 sec) ghost_md.inp 0.00000000000000 OK ( 2.62 sec) hf.inp -19.51410572418231 OK ( 0.25 sec) He_PBE.inp -1.14398524502663 OK ( 0.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-gpw-1 (42 of 227) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Fist/regtest-12 (57 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718077E-002 OK ( 0.16 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629529E-002 OK ( 0.26 sec) h2o_pint_qs_nve.inp -17.137404051108664 OK ( 10.53 sec) h2o_pint_qs_nose.inp -17.129537082523932 OK ( 11.06 sec) h2o_pint_qs_nose_restart.inp -17.129536882869260 OK ( 9.64 sec) h2o_pint_exact_harm.inp 2.8542777100474962E-003 OK ( 0.17 sec) h2o_pint_rpmd.inp 1.1503487725277858E-002 OK ( 0.21 sec) he32_only.inp -6.8432379611996024E-005 OK ( 62.24 sec) he32_only_restart.inp -6.9355037438371308E-005 OK ( 59.11 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 54.02 sec) water-in-helium-restart.inp 1.0716120146125447E-003 OK ( 55.17 sec) water-in-helium-lastforce.inp 1.0708166830830544E-003 OK ( 56.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Pimd/regtest-1 (11 of 227) done in 354.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-lvlshift (58 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718460 OK ( 4.60 sec) wfn_mix_1.inp -16.04727317022223 OK ( 2.24 sec) wfn_mix_2.inp -17.19408422718462 OK ( 9.41 sec) wfn_mix_loc-0.inp -17.18852591875700 OK ( 6.16 sec) wfn_mix_loc-1.inp -16.86459883779429 OK ( 3.03 sec) wfn_mix_loc_mark-0.inp -17.18852591875699 OK ( 6.45 sec) wfn_mix_loc_mark-1.inp -16.75084004876600 OK ( 2.10 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 5.87 sec) H2O-delta-01.inp -16.81088193410584 OK ( 11.77 sec) H2O-delta-02.inp -17.17819891050733 OK ( 5.45 sec) H2O-delta-03.inp -16.81088185881393 OK ( 11.96 sec) H2O-delta-04.inp -17.17819854564469 OK ( 5.24 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 5.85 sec) H2O_added_mos_emd.inp -17.16616425765393 OK ( 3.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-rtp-3 (44 of 227) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-plus_u (59 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.03330689863469 OK ( 6.72 sec) argon06.inp -85.19494678034610 OK ( 3.56 sec) argon07.inp -85.02985035983625 OK ( 7.33 sec) argon08.inp -85.02799062154808 OK ( 7.26 sec) argon09.inp -85.03363749232177 OK ( 4.16 sec) argon10.inp -85.03362446785528 OK ( 4.03 sec) argon11.inp -84.67837136853493 OK ( 7.86 sec) argon12.inp -84.67843111943687 OK ( 10.42 sec) argon13.inp -84.82011190712598 OK ( 6.02 sec) argon14.inp -84.69943317947254 OK ( 3.89 sec) argon-beef.inp -42.46387625350550 OK ( 13.31 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.46 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 2.11 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 7.25 sec) dftd3bj_t4.inp -84.2983390350 OK ( 4.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-dft-vdw-corr-3 (45 of 227) done in 94.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-embed (60 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954554 OK ( 0.76 sec) base2.inp -4.08611630192434 OK ( 3.70 sec) base3.inp -4.08519715577319 OK ( 7.69 sec) str1.inp -4.08612900850098 OK ( 10.20 sec) str2.inp -32.67544573650540 OK ( 65.28 sec) str3.inp -4.08521550626913 OK ( 62.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/DFTB/regtest-scc-2 (39 of 227) done in 152.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-ps-implicit-1-3 (61 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543682 OK ( 0.58 sec) geo_opt_cg_2pnt.inp -35.282422123859789 OK ( 0.60 sec) geo_opt_cg_fit.inp -35.282422125839993 OK ( 0.97 sec) geo_opt_cg_gold.inp -35.282422125930879 OK ( 0.89 sec) geo_opt_lbfgs.inp -35.282422125160892 OK ( 0.29 sec) cell_opt_direct_bfgs.inp -35.644084205321519 OK ( 0.91 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340974 OK ( 0.91 sec) cell_opt_direct_cg_gold.inp -35.644084195146903 OK ( 2.61 sec) cell_opt_direct_lbfgs.inp -35.644084204264971 OK ( 0.41 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653756 OK ( 3.49 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084151904607 OK ( 1.47 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203937375 OK ( 4.37 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084200633252 OK ( 3.22 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084191676598 OK ( 1.24 sec) cs_geo_opt_bfgs.inp -34.165775691655021 OK ( 0.75 sec) cs_geo_opt_cg_2pnt.inp -34.165775860242022 OK ( 0.51 sec) cs_geo_opt_cg_fit.inp -34.165775838192324 OK ( 1.38 sec) cs_geo_opt_cg_gold.inp -34.165775835825620 OK ( 1.33 sec) cs_geo_opt_lbfgs.inp -34.165775670048326 OK ( 0.25 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233441 OK ( 0.77 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049027 OK ( 0.82 sec) cs_cell_opt_direct_cg_gold.inp -34.187395868578903 OK ( 2.33 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212135 OK ( 0.34 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767918 OK ( 1.94 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395713534954 OK ( 1.22 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859427447 OK ( 2.22 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395859295627 OK ( 1.69 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395780271189 OK ( 1.09 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266924 OK ( 0.56 sec) cell_sym_cubic.inp -129.122479141944382 OK ( 2.94 sec) cell_sym_hexagonal.inp -129.052065331533186 OK ( 3.50 sec) cell_sym_monoclinic.inp -129.286370274394358 OK ( 3.36 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702740817 OK ( 2.99 sec) cell_sym_none.inp -129.286370252656127 OK ( 3.46 sec) cell_sym_orthorhombic.inp -129.286369452459297 OK ( 2.91 sec) cell_sym_rhombohedral.inp -129.034371050823182 OK ( 2.36 sec) cell_sym_tetragonal_ab.inp -129.236924443945611 OK ( 2.55 sec) cell_sym_tetragonal_ac.inp -129.221951286793598 OK ( 2.80 sec) cell_sym_tetragonal_bc.inp -129.123186086827218 OK ( 2.60 sec) cell_sym_tetragonal.inp -129.236924460622816 OK ( 2.78 sec) cell_sym_triclinic.inp -129.286370375851135 OK ( 4.07 sec) cell_opt_constraint_none.inp -1210.562919201443265 OK ( 1.56 sec) cell_opt_constraint_xy.inp -1210.460826328690018 OK ( 2.10 sec) cell_opt_constraint_z.inp -1210.524637046929229 OK ( 1.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Fist/regtest-opt (46 of 227) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-admm-4 (62 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104414316 OK ( 14.23 sec) H2-block-02.inp -5.92585104414315 OK ( 14.65 sec) H2-block-03.inp -5.92585104414316 OK ( 14.20 sec) H2-block-04.inp -5.92585104414315 OK ( 15.13 sec) H2-block-05.inp -6.05772455347402 OK ( 3.92 sec) H2-block-06.inp -5.79943194406138 OK ( 29.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-hfx-block (47 of 227) done in 95.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/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 ( 0.02 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.02 sec) 3He_PBE.inp -1.898978064584 OK ( 0.02 sec) 3He_PBEsol.inp -1.865368393941 OK ( 0.02 sec) 3He_PBE0.inp -1.898189558770 OK ( 0.02 sec) 3He_PBEsol0.inp -1.874085008704 OK ( 0.02 sec) 1Ne_PBE.inp -128.831202892088 OK ( 0.04 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.02 sec) 1Ne_PBE0.inp -128.836041444427 OK ( 0.03 sec) 1Ne_PBEsol0.inp -128.596981446280 OK ( 0.03 sec) 1H2_PBE.inp -1.15888443194966 OK ( 14.71 sec) 3H2_PBE.inp -0.79527067237464 OK ( 23.42 sec) 1H2_PBEsol.inp -1.14060061541862 OK ( 14.63 sec) 3H2_PBEsol.inp -0.77570074529717 OK ( 25.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-xc (50 of 227) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-gw-ic-model (64 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/ATOM/regtest-1 (63 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964072630 OK ( 13.23 sec) CH3-PBE0.inp -7.36936246289280 OK ( 9.49 sec) CH3-PBE0_TC.inp -7.35880126708421 OK ( 25.05 sec) CH4-HSE06.inp -8.07752172778430 OK ( 9.33 sec) CH4-PBE0.inp -8.07859057522423 OK ( 7.42 sec) CH4-PBE0_TC.inp -8.06493647353950 OK ( 16.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-hfx-wfn-fitting (51 of 227) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-almo-md (65 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055449 OK ( 3.77 sec) H2O-ls-emd-ewindow.inp 0.05293807927657 OK ( 3.07 sec) H2O-ls-emd-ngs.inp -17.02550719537104 OK ( 1.52 sec) H2O-ls-rtp-bch.inp -17.08907706661389 OK ( 1.64 sec) H2O-ls-rtp.inp -17.08907732640686 OK ( 2.55 sec) H2O-ls-rtp-scf-restart.inp -17.08907732640686 OK ( 0.81 sec) H2O-ls-emd-scf-restart.inp -17.08906866055449 OK ( 1.16 sec) H2O-ls-emd-mcweeny.inp -17.08906866055440 OK ( 3.48 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987335995 OK ( 1.19 sec) emd-KG.inp -18.11820168793887 OK ( 2.16 sec) H2plus-ls-rtp.inp -0.52809706445746 OK ( 2.11 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 2.10 sec) H2O-ls-emd-mixing.inp -17.08894042535953 OK ( 6.36 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556817139 OK ( 68.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-ls-rtp (48 of 227) done in 106.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-pao-1 (66 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886944 OK ( 26.16 sec) H2O_mixed_periodic_planar.inp -17.23057683721552 OK ( 31.83 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192665 OK ( 18.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/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_19-32-45/tests/QS/regtest-ri-mp2 (67 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.604250E+00 OK ( 3.26 sec) H2O_tddfpt-t-1.inp 0.304926E+00 OK ( 5.02 sec) NO_tddfpt-s-1.inp 0.403576E+00 OK ( 12.31 sec) NO_tddfpt-t-1.inp 0.370442E+00 OK ( 11.76 sec) H2O_tddfpt-s-2.inp 0.547986E+00 OK ( 3.23 sec) H2O_tddfpt-t-2.inp 0.548674E+00 OK ( 3.70 sec) NO_tddfpt-t-2.inp 0.409701E+00 OK ( 13.64 sec) H2O_tddfpt-s-3.inp 0.549866E+00 OK ( 3.22 sec) H2O_tddfpt-t-3.inp 0.588369E+00 OK ( 4.64 sec) NO_tddfpt-s-3.inp 0.504784E+00 OK ( 9.97 sec) NO_tddfpt-t-3.inp 0.443382E+00 OK ( 13.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-tddfpt (52 of 227) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-almo-2 (68 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.664207876421E+03 OK ( 95.47 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 22.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QMMM/SE/regtest-force-mixing (49 of 227) done in 120.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-nonortho (69 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205271808 OK ( 0.34 sec) H2O-qmmm-gauss-1.inp -16.70851092183909 OK ( 4.89 sec) H2O-qmmm-gauss-2.inp -16.86188849951897 OK ( 0.86 sec) H2O-qmmm-gauss-3.inp -16.83342020737359 OK ( 1.23 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 2.02 sec) H2O-qmmm-gauss-5.inp -16.86188849951897 OK ( 0.69 sec) H2O-qmmm-gauss-6.inp -16.78375982392696 OK ( 0.70 sec) H2O-qmmm-gauss-7.inp -16.89896479547879 OK ( 0.75 sec) H2O-qmmm-gauss-8.inp -16.87501328402681 OK ( 0.67 sec) H2O-qmmm-gauss-9.inp -16.69361998788067 OK ( 0.59 sec) H2O-qmmm-gauss-10.inp -16.76034008277381 OK ( 0.54 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 1.07 sec) H2O-qmmm-gauss-12.inp -16.85836829399451 OK ( 0.84 sec) H2O-qmmm-gauss-13.inp -16.67363982385442 OK ( 1.84 sec) H2O-qmmm-none-1.inp -16.8984814277 OK ( 1.43 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 4.26 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 0.87 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 1.37 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 1.58 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 2.39 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 2.42 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414134169 OK ( 15.25 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620359774 OK ( 23.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QMMM/QS/regtest-1 (55 of 227) done in 78.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249490 OK ( 15.74 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698964 OK ( 15.56 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272538 OK ( 15.96 sec) si8_noort_broy_wc_direct_ene.inp 555.1772187321 OK ( 15.80 sec) si8_lsd_broy_stm.inp -30.92831595105479 OK ( 5.45 sec) si8_lsd_broy_wc_ene.inp 1440.4657845696 OK ( 4.55 sec) si8_lsd_broy_wc.inp 2032.3804964367 OK ( 4.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-gpw-6-2 (56 of 227) done in 80.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581146 OK ( 4.59 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251469095 OK ( 3.60 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833454131 OK ( 3.41 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251473407 OK ( 7.18 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581145 OK ( 3.94 sec) H2O-hybrid-tpssh_libxc.inp -76.40464600997488 OK ( 4.55 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833454521 OK ( 6.25 sec) H2O-tpssx_libxc.inp -33.88300963207325 OK ( 2.32 sec) diamond_br89_libxc_uks.inp -11.06581614935770 OK ( 36.45 sec) diamond_br89_libxc.inp -11.06581614935770 OK ( 18.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-libxc (53 of 227) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Fist/regtest-7-2 (72 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-gapw-4 (70 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QMMM/SE/regtest (71 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 1.67 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 1.68 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.12 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.14 sec) water_massive.inp -0.643671130284E+01 OK ( 1.00 sec) water_3_dist_startC.inp -0.145189973903E-03 OK ( 1.63 sec) acn-3.inp - OK ( 1.03 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.22 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.21 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.21 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.18 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 0.91 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.38 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 1.19 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 ( 0.96 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 1.96 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 1.84 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 1.49 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.31 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.21 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.39 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.42 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 2.02 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 1.82 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 1.58 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 1.44 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 1.51 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 1.54 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 1.51 sec) water_3_dist_2_restr.inp 0.705966204145E-03 OK ( 1.97 sec) interface.inp -0.582242994901E+00 OK ( 0.12 sec) interface-2.inp - OK ( 0.10 sec) mfi_geo.inp 0.1229559807 OK ( 0.67 sec) mfi_geo2.inp 0.0119785072 OK ( 1.23 sec) mfi_geo3.inp 0.0000039863 OK ( 1.53 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.80 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.80 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.89 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.75 sec) argon_opt_cell.inp -0.1961397982 OK ( 7.89 sec) argon_opt_cell_ks.inp -0.1951725775 OK ( 5.92 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 1.13 sec) Si_tersoff.inp -4.9278652447 OK ( 2.65 sec) nptf_ortho.inp -0.168009364660E+01 OK ( 0.53 sec) nptf_ortho_screen.inp -0.168087079523E+01 OK ( 0.52 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.11 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.14 sec) ch4legendre.inp 0.000337730329915 OK ( 0.02 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Fist/regtest-12 (57 of 227) done in 76.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388133893 OK ( 2.17 sec) H2O-rks-otcg.inp 0.00810424613324 OK ( 2.78 sec) H2O-uks-diag.inp 0.00708260994890 OK ( 1.77 sec) H2O-uks-otcg.inp 0.00708256763640 OK ( 3.66 sec) H2O-rks-diag-mulliken.inp 0.04016461184324 OK ( 2.09 sec) H2O-rks-otcg-mulliken.inp 0.04016161500488 OK ( 3.05 sec) H2O-uks-diag-mulliken.inp 0.04340477284229 OK ( 2.21 sec) H2O-uks-otcg-mulliken.inp 0.04340807278598 OK ( 3.30 sec) H2O-rks-diag-lowdin.inp 0.03063888608549 OK ( 0.89 sec) H2O-rks-otcg-lowdin.inp 0.03063889566710 OK ( 0.28 sec) H2O-uks-diag-lowdin.inp 0.03279091877786 OK ( 1.24 sec) H2O-uks-otcg-lowdin.inp 0.03279099850896 OK ( 1.41 sec) H2O-rks-u_ramping.inp 0.04016157927301 OK ( 6.24 sec) H2O-uks-u_ramping.inp 0.04016672582159 OK ( 11.33 sec) H2O-rks-u_ramping_reset.inp 0.04016030391749 OK ( 8.60 sec) H2O-uks-u_ramping_reset.inp 0.04016518528795 OK ( 13.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-plus_u (59 of 227) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-hfx-periodic (74 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-nmr-uks-1 (73 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109222236 OK ( 9.72 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 10.23 sec) c2h2-gpw-off.inp -12.47387109222237 OK ( 10.05 sec) c2h2-gpw-off.inp 0.261219 OK ( 9.98 sec) c2h2-gpw-reduce.inp -12.47387109222237 OK ( 10.99 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 9.80 sec) c2h2-gpw-restore.inp -12.47387109222237 OK ( 9.92 sec) c2h2-gpw-restore.inp 0.261219 OK ( 9.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/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_19-32-45/tests/QS/regtest-hybrid-4 (75 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.40 OK ( 30.01 sec) IC_wavefunction_update.inp -2.50 OK ( 21.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-gw-ic-model (64 of 227) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-gapw (76 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/ATOM/regtest-1 Ac.inp -24338.791030114258 OK ( 0.13 sec) Ag.inp -5315.691187428878 OK ( 0.46 sec) Al.inp -242.815232497790 OK ( 0.31 sec) Am.inp -30427.792798442009 OK ( 0.54 sec) Ar.inp -526.694446799817 OK ( 0.27 sec) As.inp -2260.822276847683 OK ( 0.41 sec) At.inp -21838.167125322874 OK ( 0.13 sec) Au.inp -19017.203789898333 OK ( 0.15 sec) Ba.inp -8135.267022793143 OK ( 0.13 sec) Be.inp -12.028666750855 OK ( 0.09 sec) Bi.inp -21538.492056252504 OK ( 0.66 sec) B.inp -24.642996122822 OK ( 0.34 sec) Bk.inp -29092.102935137103 OK ( 0.39 sec) Br.inp -2573.230344502087 OK ( 0.06 sec) Ca.inp -36.624348718726 OK ( 0.08 sec) Cd.inp -4755.162250522526 OK ( 0.05 sec) Ce.inp -7580.953295739650 OK ( 0.19 sec) Cf.inp -32945.088998311236 OK ( 0.15 sec) C.inp -37.800453482379 OK ( 0.27 sec) Cl.inp -12.014421996940 OK ( 0.07 sec) Cm.inp -32145.587504855925 OK ( 0.14 sec) Co.inp -1380.064008932947 OK ( 0.26 sec) Cr.inp -1048.280115347608 OK ( 0.26 sec) Cs.inp -7783.852858866969 OK ( 0.40 sec) Cu.inp -1660.947580362266 OK ( 0.44 sec) Dy.inp -12424.359254432484 OK ( 0.50 sec) Er.inp -13365.376348109809 OK ( 0.32 sec) Es.inp -28975.418149043566 OK ( 0.03 sec) Eu.inp -11038.900942216285 OK ( 0.32 sec) Fe.inp -1269.185907354049 OK ( 0.11 sec) F.inp -24.155930244393 OK ( 0.06 sec) Fm.inp -31274.345815344743 OK ( 0.29 sec) Fr.inp -24256.533496930322 OK ( 0.45 sec) Ga.inp -141.305136524845 OK ( 0.10 sec) Gd.inp -10382.687670791602 OK ( 0.17 sec) Ge.inp -2076.605271023540 OK ( 0.46 sec) He.inp -2.855160426154 OK ( 0.05 sec) Hf.inp -14315.157855084752 OK ( 0.22 sec) Hg.inp -18489.969415112246 OK ( 0.73 sec) H.inp -0.457648648451 OK ( 0.03 sec) Ho.inp -12061.463640656406 OK ( 0.40 sec) I.inp -6277.337937891354 OK ( 0.02 sec) In.inp -5742.002592064520 OK ( 0.38 sec) Ir.inp -16809.392853649340 OK ( 0.49 sec) K.inp -599.894767798058 OK ( 0.03 sec) Kr.inp -1202.238539503376 OK ( 0.22 sec) La.inp -8907.178393448159 OK ( 0.14 sec) Li.inp -7.448964316275 OK ( 0.08 sec) Lr.inp -33560.761446558710 OK ( 0.24 sec) Lu.inp -13847.754838320012 OK ( 0.16 sec) Md.inp -32034.920390459200 OK ( 0.19 sec) Mg.inp -199.838235999814 OK ( 0.03 sec) Mn.inp -1148.426745992360 OK ( 0.24 sec) Mo.inp -7.280764062212 OK ( 0.07 sec) Na.inp -162.164361900050 OK ( 0.63 sec) Nb.inp -3788.706944734597 OK ( 0.20 sec) Nd.inp -9285.360557295489 OK ( 0.54 sec) Ne.inp -128.741292431383 OK ( 0.48 sec) Ni.inp -1507.584369129011 OK ( 0.40 sec) N.inp -54.324392743876 OK ( 0.10 sec) No.inp -32781.062987846963 OK ( 0.14 sec) Np.inp -26324.227023421907 OK ( 0.10 sec) O.inp -74.916452218172 OK ( 0.14 sec) Os.inp -16293.593739778882 OK ( 0.24 sec) Pa.inp -25009.637645804301 OK ( 0.23 sec) Pb.inp -19523.620036653581 OK ( 0.43 sec) Pd.inp -4937.941493761927 OK ( 0.46 sec) P.inp -341.025422074612 OK ( 0.68 sec) Pm.inp -9651.249736044911 OK ( 0.40 sec) Po.inp -20670.502303047509 OK ( 0.25 sec) Pr.inp -8895.969300207917 OK ( 0.23 sec) Pt.inp -16995.855824396458 OK ( 0.29 sec) Pu.inp -27028.459891878923 OK ( 0.50 sec) Ra.inp -14723.104398983774 OK ( 0.14 sec) Rb.inp -2936.319637163677 OK ( 0.48 sec) Re.inp -15779.783125021484 OK ( 0.12 sec) Rh.inp -4682.991529519689 OK ( 0.07 sec) Rn.inp -21819.776384259389 OK ( 0.48 sec) Ru.inp -4438.882360361487 OK ( 0.25 sec) Sb.inp -6310.230407621440 OK ( 0.28 sec) Sc.inp -758.665287388328 OK ( 0.18 sec) Se.inp -2401.120959563851 OK ( 0.38 sec) Si.inp -289.360567005379 OK ( 0.28 sec) S.inp -398.093297681922 OK ( 0.26 sec) Sm.inp -10038.122558654824 OK ( 0.45 sec) Sn.inp -6019.814831869660 OK ( 0.25 sec) Sr.inp -3129.388218546492 OK ( 0.20 sec) Ta.inp -14795.474901677359 OK ( 0.31 sec) Tb.inp -11229.649115708395 OK ( 0.19 sec) Tc.inp -4206.714144398897 OK ( 0.13 sec) Te.inp -6614.277191170443 OK ( 0.39 sec) Th.inp -24362.665311390007 OK ( 0.46 sec) Ti.inp -849.069869775765 OK ( 0.30 sec) Tl.inp -18964.980392422687 OK ( 0.16 sec) Tm.inp -12943.673231341263 OK ( 0.45 sec) U.inp -25598.130377186069 OK ( 0.61 sec) V.inp -941.660675122608 OK ( 0.08 sec) W.inp -15283.018032218442 OK ( 0.30 sec) Xe.inp -5307.534782330834 OK ( 0.17 sec) Yb.inp -13395.794054369224 OK ( 0.17 sec) Y.inp -3333.557345854179 OK ( 0.13 sec) Zn.inp -1699.535304184783 OK ( 0.11 sec) Zr.inp -3536.662607697588 OK ( 0.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/ATOM/regtest-1 (63 of 227) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-nmr-6 (77 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845206653777 OK ( 13.39 sec) almo-md-full-x-then-scf.inp -136.986095053499270 OK ( 19.21 sec) almo-md-no-aspc.inp -136.473484271103189 OK ( 6.68 sec) xalmo-scf-md.inp -136.705599282831741 OK ( 12.64 sec) almo-md.inp -136.622582483465834 OK ( 7.23 sec) almo-md-wannier.inp -136.473478972490227 OK ( 5.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-almo-md (65 of 227) done in 67.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525916 OK ( 5.91 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448824590 OK ( 4.91 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205540835 OK ( 5.33 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448824590 OK ( 4.68 sec) MD-1.inp -8.09070010110268 OK ( 19.37 sec) MD-2_OT.inp -8.08815690727263 OK ( 18.29 sec) MD-2_no_OT.inp -8.08817594712133 OK ( 18.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-admm-4 (62 of 227) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/SE/regtest-2-2 (79 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012412 OK ( 20.21 sec) Ar_mixed_planar.inp -21.07446762463986 OK ( 18.58 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739782 OK ( 3.06 sec) Ar_spatial_dep_dielec.inp -33.08869360710988 OK ( 12.15 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132565 OK ( 39.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-ps-implicit-1-3 (61 of 227) done in 97.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-ot-1 (78 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-gapw-1 (80 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966911983 OK ( 1.23 sec) H2_pao_exp.inp -1.160920889690757 OK ( 12.69 sec) H2_pao_fock.inp -1.160920879090688 OK ( 11.04 sec) H2_pao_rotinv.inp -1.160920882471458 OK ( 3.71 sec) H2_pao_gth.inp -1.160920853940861 OK ( 7.42 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 5.68 sec) H2_pao_exp_checkgrad.inp - OK ( 1.98 sec) H2_pao_fock_checkgrad.inp - OK ( 3.26 sec) H2_pao_rotinv_checkgrad.inp - OK ( 2.34 sec) H2_pao_gth_checkgrad.inp - OK ( 6.48 sec) H2_pao_fock_checkforces.inp - OK ( 4.15 sec) H2_pao_rotinv_checkforces.inp - OK ( 4.01 sec) H2O_hybrid_ML.inp -17.187378917468163 OK ( 1.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-pao-1 (66 of 227) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-ps-implicit-1-1 (81 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-nonortho graphite.inp -0.192814784442E+02 OK ( 1.56 sec) graphite2.inp -0.192700098882E+02 OK ( 1.68 sec) graphite3.inp -0.192814784522E+02 OK ( 1.55 sec) graphite-stm.inp - OK ( 11.51 sec) graphite-lumo.inp -15.517030 OK ( 3.23 sec) graph_b111.inp 2.15955388E+01 OK ( 16.32 sec) graph_b111_gapw.inp 1.70661153E+01 OK ( 24.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-nonortho (69 of 227) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-pao-4 (82 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420373 OK ( 0.18 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482420359 OK ( 0.19 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549252 OK ( 0.39 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310754 OK ( 0.36 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672458 OK ( 0.47 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547742051 OK ( 0.44 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333584 OK ( 0.51 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839765 OK ( 0.46 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699365 OK ( 0.59 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934806 OK ( 0.55 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535893 OK ( 0.32 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410289 OK ( 0.39 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843899 OK ( 0.51 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997863 OK ( 0.45 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055621 OK ( 0.51 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735566 OK ( 0.52 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106204 OK ( 0.62 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522744 OK ( 0.61 sec) UO2-switch2binary_restart-1.inp -77.426302152735019 OK ( 0.48 sec) UO2-switch2binary_restart-2.inp -77.379440574248079 OK ( 0.52 sec) UO2-switch2binary_restart-3.inp -77.372160495540015 OK ( 0.52 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184095763635 OK ( 0.71 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600911559144 OK ( 0.50 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969662520568 OK ( 0.92 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440297889293703 OK ( 1.13 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246617041 OK ( 1.21 sec) UO2-2x2x2-genpot_units.inp -77.461096432231287 OK ( 0.53 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232681 OK ( 0.41 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309756 OK ( 0.67 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722444 OK ( 0.47 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219511 OK ( 0.84 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455289 OK ( 0.35 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101390 OK ( 0.77 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618113 OK ( 0.46 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020460121 OK ( 0.85 sec) UO2-2x2x2-cascade-1.inp -77.223324647988491 OK ( 3.27 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455275 OK ( 0.36 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043115036 OK ( 0.48 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089752 OK ( 0.39 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549252 OK ( 0.36 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266506 OK ( 0.48 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972937 OK ( 0.35 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232709 OK ( 0.39 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377283 OK ( 0.45 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543757 OK ( 0.40 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549252 OK ( 0.34 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915209 OK ( 0.56 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499231 OK ( 0.36 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070779 OK ( 0.47 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774068406 OK ( 0.25 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070850 OK ( 0.28 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827845213 OK ( 0.78 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827852034 OK ( 0.32 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827854962 OK ( 0.37 sec) UO2-4x4x4-fixd.inp -619.588154772231405 OK ( 0.84 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 1.36 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 1.56 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 1.98 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 1.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Fist/regtest-7-2 (72 of 227) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-pod (83 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414223 OK ( 0.67 sec) H2O-gapw-all.inp -75.88129901176889 OK ( 0.91 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.45 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.44 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.40 sec) H2O-gapwxc-gth.inp -17.16421780562203 OK ( 1.56 sec) H2S-gapw.inp -11.26886317833895 OK ( 0.67 sec) HF_gapw_all_LB.inp -98.78814781392423 OK ( 0.86 sec) OF_gapw_all_lsd_LB.inp -174.10093735008667 OK ( 2.47 sec) H-gapw-all.inp -0.49303180665610 OK ( 0.48 sec) He2-all.inp -5.00398521082518 OK ( 0.85 sec) He2-all-md.inp -5.02915069972331 OK ( 4.67 sec) H2O-gapw-gth-pvh.inp -17.16034506414224 OK ( 0.79 sec) H2O-gapw-all_noortho.inp -75.88145710711669 OK ( 1.75 sec) H2O-gapw-all_localize_noortho.inp 7.0317611595 OK ( 0.63 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 0.64 sec) Be_GAPW.inp -14.78558413889709 OK ( 0.49 sec) Na_atom.inp -154.80563563672968 OK ( 3.46 sec) h2o_dist.inp -17.10541211310302 OK ( 2.68 sec) H2S-gapw-gop.inp -11.25667348915694 OK ( 1.91 sec) H2S-gapw-ot.inp -11.03318649902714 OK ( 0.82 sec) H2S-gapw-gop-ot.inp -11.25777225793831 OK ( 1.97 sec) xrd.inp - OK ( 1.48 sec) HF_gapw_TPSS.inp -100.48458714803594 OK ( 19.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-gapw (76 of 227) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Fist/regtest-5 (84 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-gapw-4 CO.inp -111.98853660284720 OK ( 0.87 sec) CO_xastpxfh.inp -92.34078808086018 OK ( 2.15 sec) CO_xastpxfh_locall.inp -92.76703520816170 OK ( 2.79 sec) CO_xastpxfh_150Ry.inp -92.84739365620344 OK ( 3.90 sec) CO_xastpxfh_pdos.inp -92.34078808086009 OK ( 2.88 sec) H2O_gpw.inp -17.10774257571048 OK ( 3.80 sec) Ne-BP.inp -128.04346037104060 OK ( 3.12 sec) H2O_gpw_full_gapw.inp -17.10774257571061 OK ( 3.79 sec) H2O_Onopaw.inp -17.10774257571027 OK ( 3.46 sec) H2O_allnopaw.inp -16.14000416612461 OK ( 13.96 sec) H2O_Hnopaw_pp.inp -14.67461511721826 OK ( 0.49 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 1.87 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 1.94 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 1.87 sec) H2O_Onopaw_gop.inp -17.10699808931051 OK ( 3.04 sec) Fe.inp -1169.32261586004415 OK ( 1.02 sec) H2O_constant_extpot_GAPW.inp -17.15693243216043 OK ( 5.12 sec) H2O_uniform_efield_GAPW.inp -17.15696477358601 OK ( 7.59 sec) O2_xas_beta_spin.inp -20.79715367779690 OK ( 6.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-gapw-4 (70 of 227) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-nmr-1 (85 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 2.29 sec) CH4-PBE0_TC.inp -7.94392207396094 OK ( 6.38 sec) CH3-PBE0_TC.inp -7.34351803812912 OK ( 7.46 sec) CH3-PBE0_TC_LRC.inp -7.35848767040132 OK ( 11.96 sec) CH4-PBE0_TC_LRC.inp -7.96099821194786 OK ( 8.78 sec) farming-1.inp - OK ( 13.03 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853406 OK ( 1.78 sec) Ne-periodic-shortrange.inp -772.98184640121042 OK ( 11.95 sec) wB97X-V.inp -1.11098988553660 OK ( 4.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-hybrid-4 (75 of 227) done in 72.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504501124 OK ( 3.12 sec) H2O-trunc-auto.inp -75.99943504501111 OK ( 3.20 sec) H2O-coul-0.inp -76.02314790926958 OK ( 2.32 sec) H2O-trunc-auto-md.inp -0.752385976692E+02 OK ( 5.49 sec) CH3-trunc-auto.inp -39.13005530686197 OK ( 4.38 sec) CH3-trunc-1.inp -39.36116309834625 OK ( 4.95 sec) CH3-trunc-auto-md.inp -0.387264302094E+02 OK ( 8.62 sec) CH3-coul-0.inp -39.39910229689058 OK ( 4.54 sec) h2o-respa.inp -76.02310918726127 OK ( 22.26 sec) h2o-respa_restart.inp -76.02267217092376 OK ( 14.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-hfx-periodic (74 of 227) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-almo-1 (87 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681317E+03 OK ( 5.97 sec) O2-UKS-NMR-2.inp 0.681804E+03 OK ( 6.23 sec) O2-UKS-NMR-3.inp 0.681219E+03 OK ( 5.58 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 2.67 sec) O2-UKS-NMR-5.inp 0.681793E+03 OK ( 6.46 sec) O2-UKS-NMR-6.inp 0.681804E+03 OK ( 6.19 sec) O2-UKS-NMR-7.inp 0.681071E+03 OK ( 6.26 sec) O2-UKS-NMR-8.inp 0.681851E+03 OK ( 6.38 sec) O2-UKS-NMR-9.inp 0.681219E+03 OK ( 6.32 sec) O2-UKS-NMR-10.inp 0.681055E+03 OK ( 6.21 sec) O2-UKS-NMR-11.inp 0.681793E+03 OK ( 6.42 sec) O2-UKS-NMR-12.inp 0.679905E+03 OK ( 6.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-nmr-uks-1 (73 of 227) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Fist/regtest-1-4 (88 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.55 sec) mol.inp -0.713831957463E+02 OK ( 20.41 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.23 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.24 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.05 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.06 sec) water_3_fdbg.inp -348.94150458005089 OK ( 1.22 sec) water_3_fdbg_inv.inp -352.12828908277044 OK ( 1.30 sec) water_3_full.inp -12.8190719912 OK ( 1.19 sec) water_3_full_num.inp -12.8190719693 OK ( 1.11 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 4.38 sec) water_3_walls.inp -0.127764135533E+02 OK ( 4.33 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 4.68 sec) zwitt.inp -0.336338875788E+02 OK ( 3.99 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 8.39 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 7.80 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 8.26 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 10.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QMMM/SE/regtest (71 of 227) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/SE/regtest-3-4 (89 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649992117 OK ( 4.08 sec) almo-no-deloc.inp -137.557304848837816 OK ( 3.69 sec) s-almo-no-deloc.inp -376.101195076451916 OK ( 6.25 sec) FH-chain.inp -98.108319996672066 OK ( 5.10 sec) ion-pair.inp -115.006279649268521 OK ( 41.32 sec) LiF.inp -127.539319485657373 OK ( 12.39 sec) zero-electron-frag.inp -98.728605260047161 OK ( 8.04 sec) matrix-iterate.inp -127.379124535900829 OK ( 13.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-almo-2 (68 of 227) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-mp2-3 (90 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-ot-2 (86 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488247355 OK ( 3.13 sec) ZrF2-PM6.inp -986.05934590954735 OK ( 0.81 sec) Hg_cat.inp -17.60873200000000 OK ( 0.12 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 ( 0.04 sec) Fe2.inp -841.18110698087821 OK ( 0.29 sec) FeC.inp -545.05816363206441 OK ( 0.23 sec) FeH_1cat.inp -427.83088810217509 OK ( 0.17 sec) FeH_7cat.inp -144.32569270051397 OK ( 0.18 sec) FeH_8cat.inp -46.77363824958217 OK ( 0.17 sec) FeH_9cat.inp 11798.83943644446845 OK ( 0.04 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968348764 OK ( 3.57 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488248310 OK ( 3.21 sec) CH3Cl2.inp -675.24590158166961 OK ( 1.33 sec) c2h5cl.inp -567.95662868872853 OK ( 12.19 sec) sio2.inp -655.26147156431978 OK ( 3.68 sec) stp1.inp -1789.84713338782581 OK ( 0.21 sec) stp2.inp -1866.80999960501481 OK ( 0.31 sec) stp3.inp -1830.57737362865578 OK ( 0.33 sec) stp4.inp -1855.59205973407438 OK ( 0.23 sec) stp6.inp -1789.84713338782490 OK ( 0.20 sec) scan_zn_1w_cp2k.inp -282.31129947389445 OK ( 2.34 sec) zn_1w_debug.inp -329.29454943634278 OK ( 10.92 sec) H2O-32.inp -10178.11028409510982 OK ( 6.09 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983702 OK ( 0.46 sec) 2h2o_disp1.inp -649.05174548613707 OK ( 0.23 sec) 2h2o_disp2.inp -649.05174548613707 OK ( 0.23 sec) 2h2o_disp3.inp -649.14047694571354 OK ( 0.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/SE/regtest-2-2 (79 of 227) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-sccs-2 (91 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-ot-1 H2O.inp -17.13993164015304 OK ( 1.23 sec) H2O-print.inp -17.13993164015303 OK ( 2.75 sec) H2O-OT-1.inp -17.13993288492846 OK ( 1.60 sec) H2O-OT-2.inp -17.13993271168262 OK ( 1.24 sec) H2O-OT-3.inp -17.14010565282613 OK ( 4.42 sec) H2O-OT-4.inp -17.13983663781183 OK ( 0.76 sec) H2O-OT-5.inp -17.14028119979587 OK ( 0.39 sec) H2O-OT-6.inp -17.14023441029536 OK ( 2.31 sec) H2-1.inp -0.81434928939886 OK ( 1.90 sec) H2-2.inp -0.80551808334119 OK ( 1.61 sec) H2-3.inp -0.81893458480537 OK ( 1.96 sec) Ar-14.inp -20.95260103651541 OK ( 0.30 sec) Ar-15.inp -20.94915328744441 OK ( 0.48 sec) Ar-16.inp -20.95260103651541 OK ( 0.37 sec) Ar-17.inp -20.94915310647809 OK ( 0.37 sec) Ar-18.inp -20.95260103651541 OK ( 0.38 sec) Ar-19.inp -20.94915329488925 OK ( 0.44 sec) Ar-20.inp -20.95260103651541 OK ( 0.38 sec) Ar-21.inp -20.94915329581157 OK ( 0.39 sec) H2O-7.inp -16.61131961071498 OK ( 0.46 sec) H2O-8.inp -16.81098264028681 OK ( 1.49 sec) H2O-9.inp -16.81101028499615 OK ( 1.01 sec) H2O-10.inp -16.81101154767016 OK ( 1.09 sec) H2O-OT-ASPC-1.inp -17.13993294716181 OK ( 2.16 sec) H2O-OT-ASPC-2.inp -17.13994191007622 OK ( 1.76 sec) H2O-OT-ASPC-3.inp -17.13994199188305 OK ( 2.42 sec) H2O-OT-ASPC-4.inp -17.13994198373086 OK ( 2.14 sec) H2O-OT-ASPC-5.inp -17.13993068757215 OK ( 1.24 sec) H2O-OT-ASPC-6.inp -17.13941008471566 OK ( 1.13 sec) H2O-bs_input.inp -17.13993294311398 OK ( 1.15 sec) H2O-broyden-1.inp -17.16150836007281 OK ( 2.32 sec) H2O-broyden-2.inp -17.16049547957361 OK ( 2.73 sec) H2O-inverse_up.inp -17.14017488226970 OK ( 1.91 sec) H2O-magnetic.inp 0.00000000 OK ( 0.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-ot-1 (78 of 227) done in 58.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 2.93 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 1.43 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 2.53 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 2.52 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 1.88 sec) no-gapw-1.inp 0.239535E+04 OK ( 5.39 sec) no-gapw-2.inp 0.134947E+05 OK ( 2.56 sec) no-gapw-3.inp 0.135134E+05 OK ( 3.18 sec) no-gapw-4.inp 0.329470E+03 OK ( 5.33 sec) no-gapw-5.inp 0.163574E+05 OK ( 1.82 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 3.03 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 2.79 sec) no-gapw-1-distributed.inp 0.243668E+04 OK ( 5.44 sec) no-gapw-1-replicated.inp 0.243668E+04 OK ( 5.00 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 2.03 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 2.08 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 1.59 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 1.16 sec) no-gapw-gpw-1.inp 0.162122E+04 OK ( 1.22 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.50 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 3.20 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 3.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/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_19-32-45/tests/QS/regtest-dm-ls-scf-3 (92 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-hole-funct (93 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.056222251243572 OK ( 22.26 sec) RI_MP2_H2O_MME.inp -17.054236985658861 OK ( 3.34 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399834358 OK ( 6.20 sec) RI_MP2_CH3.inp -7.285019528816030 OK ( 23.75 sec) opt_basis_O_ext_init.inp -0.09704622675543 OK ( 9.50 sec) opt_basis_O_auto_gen.inp -0.09700204859960 OK ( 11.07 sec) opt_basis_O_num_func.inp -0.09706581425012 OK ( 9.71 sec) RI_MP2_CH3_auto.inp -7.284947608511057 OK ( 25.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-ri-mp2 (67 of 227) done in 115.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/MC/regtest (94 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049549435 OK ( 15.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-sccs-2 (91 of 227) done in 17.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005036 OK ( 6.75 sec) H2_dist_0.9_pao.inp -1.153696829898631 OK ( 7.53 sec) H2_dist_1.2_pao.inp -1.105593015894115 OK ( 6.10 sec) H2_dist_0.9_GP.inp -1.153605590903396 OK ( 0.73 sec) H2_dist_0.9_NN.inp -1.153602373733666 OK ( 3.03 sec) H2_dist_0.9_LAZY.inp -1.153510619362164 OK ( 0.85 sec) H2_GP_pot_checkforces.inp - OK ( 4.67 sec) H2_GP_overlap_checkforces.inp - OK ( 4.58 sec) H2_GP_r12_checkforces.inp - OK ( 5.21 sec) H2_LAZY_checkforces.inp - OK ( 5.22 sec) H2_NN_r12_checkforces.inp - OK ( 6.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/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_19-32-45/tests/SE/regtest-3-2 (95 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-bs (96 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200878427 OK ( 8.63 sec) CH3_GPW.inp -7.299545145780586 OK ( 15.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/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_19-32-45/tests/QS/regtest-dft-filtermat (97 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-gapw-1 CO.inp -110.24233125204941 OK ( 0.36 sec) CO_xastphh.inp -100.25171072119564 OK ( 0.66 sec) CO_xastphh_r.inp -90.51322995242418 OK ( 1.36 sec) CO_xastpfh.inp -79.09997117400285 OK ( 2.18 sec) CH3SH_xastpfh_overlap.inp -430.51912534155235 OK ( 17.41 sec) CH3SH_xastpfh_list.inp -430.51907934798322 OK ( 5.28 sec) c8_pmix_gapw_all.inp -302.63376739633435 OK ( 7.95 sec) c8_pmix_gapw_all_xashh.inp -297.77088288771768 OK ( 6.21 sec) c8_broy_gapw_all.inp -303.76231051465868 OK ( 1.53 sec) c8_broy_gapw_all_xashh.inp -296.95066303781459 OK ( 15.19 sec) CO_xastpfh_gsot.inp -79.09997113686613 OK ( 3.06 sec) CO_xastpflex.inp -104.77564814885871 OK ( 7.34 sec) CO_xastpflex_c0.3l0.7.inp -96.35064338294286 OK ( 1.18 sec) CO_xastpflex_c0.3.inp -96.24333752602725 OK ( 1.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-gapw-1 (80 of 227) done in 76.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725108221 OK ( 9.21 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726265903 OK ( 8.62 sec) Ar_mixed_cuboidal.inp -21.07447022552327 OK ( 18.68 sec) Ar_mixed_cylindrical.inp -21.07447169544875 OK ( 19.90 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467316 OK ( 2.15 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467315 OK ( 2.36 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550814 OK ( 5.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-ps-implicit-1-1 (81 of 227) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-gpw-7 (99 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-nmr-4 (98 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-almo-1 almo-x.inp -137.653122944336531 OK ( 3.10 sec) almo-guess.inp -137.653042893416313 OK ( 7.29 sec) almo-scf.inp -137.652214083887657 OK ( 8.14 sec) almo-d.inp -85.963944793661170 OK ( 14.46 sec) almo-fullx.inp -137.653899517584364 OK ( 3.69 sec) almo-fullx-then-scf.inp -137.653043387705907 OK ( 5.87 sec) almo-then-wannier.inp -137.653091046048360 OK ( 4.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-almo-1 (87 of 227) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Fist/regtest-pol (100 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 2.68 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 2.21 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 3.10 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 2.88 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 2.58 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 3.00 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 3.01 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 3.11 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 3.12 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 2.63 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 3.00 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 3.14 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 2.85 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 2.84 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 11.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-nmr-1 (85 of 227) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Fist/regtest-6 (101 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931218 OK ( 4.88 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832466 OK ( 5.79 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710761742 OK ( 1.00 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850055909 OK ( 0.95 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290239775 OK ( 0.37 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605728788 OK ( 2.16 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854821465 OK ( 0.94 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835187 OK ( 5.94 sec) CH_GV09_1.0.inp -4.43307760725236 OK ( 9.91 sec) H2O_GV09_1.0.inp -13.36025091212358 OK ( 11.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-hole-funct (93 of 227) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-ps-implicit-1-2 (102 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 0.83 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818487 OK ( 5.58 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106187 OK ( 1.82 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 1.39 sec) multipole_dipole.dbg_f_real.inp -0.386351982869721 OK ( 2.07 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345748 OK ( 2.79 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 1.89 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 5.27 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621586 OK ( 3.57 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.66 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.34 sec) multipole_ch_dip.dbg_st.inp 0.0000000140 OK ( 2.02 sec) multipole_ch_dip_qu.dbg_st.inp 0.0000000363 OK ( 1.15 sec) multipole_ch_qu.dbg_st.inp 0.0000000514 OK ( 1.13 sec) multipole_charge.dbg_st.inp 0.0000000017 OK ( 0.28 sec) multipole_dip_qu.dbg_st.inp 0.0000000326 OK ( 1.30 sec) multipole_dipole.dbg_st.inp 0.0000000107 OK ( 1.81 sec) multipole_quadrupole.dbg_st.inp 0.0000000579 OK ( 2.43 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 1.49 sec) water_charge_array.inp -0.396436748361E-03 OK ( 1.42 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 0.95 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 0.92 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 2.11 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 2.05 sec) argon_atprop.inp -0.211229963864E+00 OK ( 1.15 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 1.55 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 4.01 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 1.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Fist/regtest-1-4 (88 of 227) done in 63.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668871713 OK ( 7.90 sec) Al2O3.inp -202.455703790513780 OK ( 5.72 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 4.12 sec) Co_complex.inp -134.129933980467285 OK ( 2.09 sec) N3_rp_md.inp -270.165560049589317 OK ( 12.59 sec) N3_dp_md.inp -270.165693708850995 OK ( 14.53 sec) N3_rp_dp_md.inp -270.165612978410365 OK ( 12.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/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_19-32-45/tests/QS/regtest-dft-vdw-corr-2 (104 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/SE/regtest-2-1 (103 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 19.53 sec) JAC_us.inp -0.123302841454E+03 OK ( 20.29 sec) JAC_gen.inp -0.125331681881E+03 OK ( 20.16 sec) arginine.inp 0.109450724370E+00 OK ( 0.32 sec) arginine0.inp 0.115267385339E+00 OK ( 0.23 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.20 sec) water_reord.inp 0.183700943310E-02 OK ( 1.33 sec) phenobenz.inp 0.218738848257E+00 OK ( 0.34 sec) liquid.inp -0.857747949868E+02 OK ( 1.88 sec) wat125.inp -0.201482786158E+01 OK ( 0.70 sec) wat125_Tanneal.inp 125.767 OK ( 0.59 sec) wat125_Tanneal_restart.inp 443.013 OK ( 0.58 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 0.94 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.11 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.11 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.37 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 1.33 sec) acn-2.inp - OK ( 1.03 sec) H2OFe-5_75-2.inp - OK ( 0.64 sec) I3.inp 0.130398739829E+02 OK ( 0.20 sec) water_tip4p.inp -0.111390529409E-01 OK ( 1.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Fist/regtest-5 (84 of 227) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-sparsity (105 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 0.44 sec) H2O-32-dftb-ls-8.inp -65.156509052448357 OK ( 0.44 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112366 OK ( 0.31 sec) H2_curvy-1.inp -27.808687287777040 OK ( 2.30 sec) H2_curvy-2.inp -27.808687287777044 OK ( 5.93 sec) H2_curvy-3.inp -27.808687287777044 OK ( 2.52 sec) H2O-chebyshev-01.inp -32.574187281046825 OK ( 1.26 sec) H2O-ewindow-01.inp -17.178459065016842 OK ( 8.26 sec) H2O-dft-ecube.inp -51.496123150108957 OK ( 6.27 sec) H2O-dipole.inp 0.48621123 OK ( 4.46 sec) H2O-restart-write.inp -51.496123150108929 OK ( 4.85 sec) H2O-restart-read.inp -51.496123419141647 OK ( 2.09 sec) H2O-restart-read-curvy.inp -51.496124074418276 OK ( 3.02 sec) H2O-curvy-prop.inp -17.163926787927871 OK ( 4.15 sec) H2O-dftb-tc2-1.inp -65.156509353902905 OK ( 0.40 sec) H2O-dftb-tc2-2.inp -65.156509348964931 OK ( 0.40 sec) ch4_DIIS-TRS4.inp -7.995026750654124 OK ( 0.64 sec) cho_DIIS-TRS4.inp -22.137028020221496 OK ( 1.19 sec) C_TRS4.inp -5.308573464598456 OK ( 2.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-dm-ls-scf-3 (92 of 227) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-admm-2 (106 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641241434 OK ( 8.48 sec) Si_bulk8-2.inp -31.297821641251314 OK ( 8.67 sec) Si_bulk8-3.inp -31.297821641258178 OK ( 8.70 sec) Si_bulk8-4.inp -31.297821641256785 OK ( 8.51 sec) Si_bulk8-5.inp -31.297821642690231 OK ( 8.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-dft-filtermat (97 of 227) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-double-hybrid-2 (107 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216396108 OK ( 3.53 sec) si8_broy_kry.inp -31.06534449809672 OK ( 5.42 sec) si8_broy_kry_r.inp -31.06537126804604 OK ( 11.81 sec) H2O-meta-mindisp.inp -0.171442928644E+02 OK ( 3.81 sec) H2O-meta-mindisp2.inp -0.171500041399E+02 OK ( 4.20 sec) si8_broy_lsd.inp -31.14863007675818 OK ( 6.09 sec) md-01.inp -0.116386167908E+01 OK ( 5.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-gpw-7 (99 of 227) done in 43.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833319050 OK ( 8.19 sec) cu2cl6_m3_std.inp -169.43148291786673 OK ( 7.97 sec) cu2cl6_m1_clp6cud9.inp -183.98920658853618 OK ( 8.34 sec) cu2cl6_m3_clp6cud9.inp -183.76051966165161 OK ( 8.08 sec) o2.inp -31.67129696553602 OK ( 11.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-bs (96 of 227) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-dm-ls-scf-1 (109 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-ot-2 N3-1.inp -29.59821176173585 OK ( 0.42 sec) N3-2.inp -29.65932125327084 OK ( 1.80 sec) N3-3.inp -29.49104040905527 OK ( 2.24 sec) N3-4.inp -29.21393266869116 OK ( 2.00 sec) N3-5.inp -29.50636857432809 OK ( 4.25 sec) N3-6.inp -29.47155900936423 OK ( 2.27 sec) N3-7.inp -29.34245996448846 OK ( 3.14 sec) N3-8.inp -27.49588880552658 OK ( 2.04 sec) N3-9.inp -29.51855344466843 OK ( 1.74 sec) N3-10.inp -29.76885496571089 OK ( 1.27 sec) H2O-sic-ad-1.inp -16.09479367270069 OK ( 0.68 sec) H2O-sic-ad-2.inp -16.19211475612121 OK ( 0.86 sec) H-1.inp -0.48747822927140 OK ( 0.32 sec) H-2.inp -0.48747588716604 OK ( 0.33 sec) H2O-1.inp -15.42239209734336 OK ( 0.27 sec) H2O.inp -17.16150637178014 OK ( 1.32 sec) H2O-dist-1.inp -34.28553811387586 OK ( 0.62 sec) H2O-dist-2.inp -34.28553811387585 OK ( 0.73 sec) H2O-dist-3.inp -34.28553811387584 OK ( 0.65 sec) H2O-dist-4.inp -34.28553811387584 OK ( 0.71 sec) H2O-dist-8.inp -33.47012389900128 OK ( 0.26 sec) H2_trip.inp -0.71619563505473 OK ( 0.98 sec) C-sic-1.inp -5.25260234791277 OK ( 1.31 sec) C-sic-2.inp -5.28420620593517 OK ( 1.15 sec) C_ot.inp -5.33746454516253 OK ( 0.53 sec) C_fermi.inp -5.34109284627942 OK ( 0.56 sec) Al_fermi.inp -8.17296838750617 OK ( 2.21 sec) H2O-plan-2.inp - OK ( 2.28 sec) H2O-plan-3.inp - OK ( 21.31 sec) H2O-broy.inp -15.92280592861539 OK ( 0.62 sec) H2O-dist-17.inp -33.47012389900127 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-ot-2 (86 of 227) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-admm-dm (110 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/SE/regtest (108 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636385556978 OK ( 17.74 sec) H2O_H2_pbe_mp2.inp -18.317851247003226 OK ( 20.85 sec) H2O_H2_pbe_rpa_restart.inp -18.361086670577613 OK ( 8.57 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805907050 OK ( 52.00 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711923 OK ( 10.38 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558189 OK ( 10.55 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244877 OK ( 19.39 sec) H2O_H2_pbe_grid.inp -18.324624975505813 OK ( 15.93 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387295 OK ( 8.71 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378217 OK ( 8.18 sec) H_H_given_embed.inp -0.490806789474799 OK ( 2.88 sec) H2O_H2_pbe_baerends_uks.inp -18.324676016766215 OK ( 27.40 sec) H2O_H2_pbe_FAB.inp -18.382658543410066 OK ( 22.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-embed (60 of 227) done in 231.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-md-extrap (111 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 0.89 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 2.69 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 2.77 sec) o2-gapw-uks-1.inp 0.754484E+03 OK ( 7.25 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 0.78 sec) c2h2_list-1.inp 0.287924E+03 OK ( 3.85 sec) no_list-1.inp 0.105739E+04 OK ( 5.16 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 5.05 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 7.61 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 3.62 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 2.18 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 2.67 sec) o2-gapw-uks-restart-1.inp 0.754508E+03 OK ( 7.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-nmr-4 (98 of 227) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-double-hybrid-3 (112 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 2.27 sec) MC_QS_restart.inp -51.34909000 OK ( 2.79 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 2.46 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 2.37 sec) GEMC_swap_box1.inp 0.55872200 OK ( 4.36 sec) canonical.inp 0.55333815 OK ( 0.17 sec) canonical_bias.inp 0.38566238 OK ( 0.55 sec) virial.inp -.723498E+03 OK ( 0.65 sec) hmc.inp -2.49775342 OK ( 20.15 sec) MC_QS_cluster.inp -123.50714373337351 OK ( 43.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/MC/regtest (94 of 227) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-ps-implicit-2-3 (113 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.02 sec) O2.inp -23.350344185743452 OK ( 2.79 sec) H2O-3.inp -23.374149178307945 OK ( 10.50 sec) N3-rp_colvar.inp -270.215634431172589 OK ( 13.59 sec) Periclase.inp -44.998481897024703 OK ( 4.19 sec) Periclase_2.inp -42.823082232496290 OK ( 8.00 sec) H2O-MNDO-KDSOd.inp -351.37908064005404 OK ( 2.86 sec) LM-KSDO.inp -5270.28169316245112 OK ( 5.70 sec) LM-KSDO-D.inp -5270.37710158079972 OK ( 8.20 sec) SiO2.inp -2190.75485621982853 OK ( 12.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/SE/regtest-3-2 (95 of 227) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-gpw-2-2 (114 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.12 sec) H2OandI-dangchang.inp -0.264972264737E+01 OK ( 18.64 sec) deca_cg.inp -0.710872118265616 OK ( 0.40 sec) deca_sc.inp -0.252779471272460 OK ( 0.59 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.08 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.09 sec) nacl_cg.inp -160.303854183949881 OK ( 2.73 sec) nacl_sc.inp -160.303854183861347 OK ( 4.41 sec) quartz_cg.inp 0.110910625643E+02 OK ( 14.93 sec) quartz_sc.inp 0.110910625668E+02 OK ( 14.32 sec) flibe.inp -0.117512040363E+01 OK ( 0.18 sec) fli_small1.inp 1.310083443876858 OK ( 0.04 sec) fli_small2.inp -0.280532103030175 OK ( 0.04 sec) fli_small3.inp -0.204261021617205 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Fist/regtest-pol (100 of 227) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-epr-1 (115 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587664 OK ( 1.23 sec) Ar-ref-2.inp -42.09263109461518 OK ( 1.42 sec) Ar-ref-3.inp -42.11488990470018 OK ( 9.38 sec) Ar-ref-4.inp -42.28547136845751 OK ( 13.16 sec) Ar-ref-5.inp -42.11488990470016 OK ( 4.34 sec) Ar-ref-6.inp -42.28547136845756 OK ( 5.30 sec) Ar-ref-7.inp -42.28547136845753 OK ( 5.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-sparsity (105 of 227) done in 43.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273358 OK ( 0.07 sec) c2h4.inp -311.78373390456750 OK ( 0.07 sec) ch2o.inp -475.58698781898664 OK ( 0.10 sec) ch4.inp -180.05471494670991 OK ( 0.09 sec) ch4-restart.inp -180.05471494670991 OK ( 0.04 sec) h2o.inp -348.56201315272017 OK ( 0.20 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.39 sec) h2op.inp -325.35457974557704 OK ( 0.10 sec) hcn.inp -346.49686119222838 OK ( 0.06 sec) hf.inp -499.98506659307856 OK ( 0.30 sec) nh4.inp -256.98965446201584 OK ( 0.22 sec) st.inp -2068.33296097918947 OK ( 1.16 sec) ch4-ot.inp -180.05385433112980 OK ( 0.29 sec) h2o_lsd-ot.inp -348.56201309940326 OK ( 5.55 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509795 OK ( 0.34 sec) NO2-ROKS.inp -746.41195758854053 OK ( 0.29 sec) hf_z.inp -499.28113628477740 OK ( 0.26 sec) h2o_meta.inp -0.127588615393E+02 OK ( 3.25 sec) H2O-PDDG.inp -327.87747718063770 OK ( 0.07 sec) b2h6_pm6.inp -191.26932146375535 OK ( 0.29 sec) ch2o_pm6.inp -440.23051289700749 OK ( 0.27 sec) hcn_pm6.inp -314.52868313880833 OK ( 0.22 sec) md.inp -233.396761017509334 OK ( 4.35 sec) O2-ROKS-PM6.inp -580.14588779285600 OK ( 0.41 sec) hcl.inp -279.22122951626676 OK ( 4.04 sec) hcl_ot.inp -279.22471953340619 OK ( 12.06 sec) hcl_z.inp -279.21403016786405 OK ( 3.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/SE/regtest-2-1 (103 of 227) done in 48.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596212970 OK ( 16.08 sec) hellium-pbe-4A.inp -4.96152027219960 OK ( 29.93 sec) hellium-pbe-5A.inp -4.96149931118138 OK ( 24.69 sec) ethylene-pbe-4A.inp -26.56120428551344 OK ( 17.09 sec) furane-pbe-4A.inp -80.83277822270712 OK ( 49.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-pod (83 of 227) done in 140.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-hybrid-3 (118 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 2.08 sec) dftd3_t5.inp -0.00012095226817 OK ( 2.09 sec) dftd3_t6.inp -84.2986351038 OK ( 4.48 sec) dftd3_t7.inp -84.2986244998 OK ( 4.70 sec) dftd3_t8.inp -0.00115782786021 OK ( 7.48 sec) dftd3_t9.inp -0.00115772641844 OK ( 3.44 sec) dftd3_t10.inp -0.00117296325816 OK ( 2.89 sec) dftd3_t11.inp -84.2986400085 OK ( 4.80 sec) dftd3_t12.inp -0.00117296325816 OK ( 3.19 sec) dftd3_t13.inp -0.00045037056834 OK ( 0.80 sec) dftd3_t14.inp -0.00022349123009 OK ( 0.88 sec) argon01.inp -85.04629442522656 OK ( 1.61 sec) argon02.inp -85.20827670474659 OK ( 1.42 sec) argon03.inp -84.84223598446212 OK ( 2.95 sec) argon04.inp -84.50690854765948 OK ( 1.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-dft-vdw-corr-2 (104 of 227) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Fist/regtest-excl-R (119 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Fist/regtest-3 (117 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Fist/regtest-4 (116 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 1.47 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 1.59 sec) JAC_distr.inp -0.123353543684E+03 OK ( 21.09 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.36 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.16 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 1.38 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.57 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 4.35 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.86 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.23 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.14 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 0.83 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 0.86 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 0.75 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 1.44 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 1.35 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 1.45 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 2.11 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 1.84 sec) cubane_15.inp 0.1143720633 OK ( 0.73 sec) cubane_0.inp 0.1143720633 OK ( 1.00 sec) cf_genpot_debug.inp - OK ( 0.30 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 2.47 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 1.49 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.66 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.09 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.10 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.10 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.47 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.54 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.47 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.55 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Fist/regtest-6 (101 of 227) done in 64.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055041152 OK ( 1.59 sec) H2-big-2.inp -27.808422055528297 OK ( 1.48 sec) H2-big-3.inp -27.808586398678845 OK ( 1.42 sec) H2-big-4.inp -27.808505168773831 OK ( 1.48 sec) H2-big-5.inp -18.233645147453615 OK ( 0.72 sec) H2-big-6.inp -18.233645147453615 OK ( 0.58 sec) H2-big-7.inp -27.808422055041159 OK ( 2.80 sec) H2-big-8.inp -27.808422055041159 OK ( 3.43 sec) H2-big-9.inp -27.808395635731483 OK ( 1.46 sec) H2-big-10.inp -27.861568776515437 OK ( 6.11 sec) H2-big-11.inp -27.861590556443108 OK ( 12.32 sec) H2-big-12.inp -27.808422055041152 OK ( 1.58 sec) H2O-32-se-ls-2.inp -91.844809918019422 OK ( 1.39 sec) H2-big-nimages.inp -27.808422055041166 OK ( 1.57 sec) H2O-32-dftb-ls-2.inp -32.574187281046825 OK ( 0.36 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537347 OK ( 1.22 sec) H2O-32-dftb-ls-3.inp -65.156508566365318 OK ( 0.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-dm-ls-scf-1 (109 of 227) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Fist/regtest-excl-G (121 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797546 OK ( 7.84 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672461 OK ( 9.43 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209010 OK ( 12.03 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230254 OK ( 2.35 sec) Ar_neumann.inp -21.07453252008566 OK ( 27.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-ps-implicit-1-2 (102 of 227) done in 61.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/SE/regtest H2O-MNDO.inp -351.41062851273358 OK ( 0.07 sec) c2h4.inp -311.78373390456750 OK ( 0.07 sec) ch2o.inp -475.58698781898784 OK ( 0.14 sec) ch4.inp -180.05471494670991 OK ( 0.08 sec) ch4-restart.inp -180.05471494670991 OK ( 0.03 sec) h2o.inp -348.56201315272000 OK ( 0.24 sec) h2o_lsd.inp -348.56201315083564 OK ( 0.35 sec) h2op.inp -325.35457974557704 OK ( 0.12 sec) hcn.inp -346.49686119222838 OK ( 0.09 sec) hf.inp -499.98506659307861 OK ( 0.26 sec) nh4.inp -256.98965446201612 OK ( 0.15 sec) st.inp -2068.33296092822411 OK ( 1.45 sec) ch4-ot.inp -180.05385433112980 OK ( 0.35 sec) h2o_lsd-ot.inp -348.56201309940354 OK ( 5.47 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509670 OK ( 0.50 sec) NO2-ROKS.inp -746.41195754911780 OK ( 0.42 sec) c2h4_rm1.inp -306.76506723638983 OK ( 0.10 sec) h2op_2.inp -329.25843416312529 OK ( 0.88 sec) h2po4.inp -2630.34613336731400 OK ( 3.98 sec) geom.inp -5484.98115383717959 OK ( 5.82 sec) b2h6_pm6.inp -191.26932146375574 OK ( 0.45 sec) ch2o_pm6.inp -440.23051289700857 OK ( 0.24 sec) hcn_pm6.inp -314.52868313880725 OK ( 0.32 sec) H2O-MNDOD.inp -351.41062850631897 OK ( 0.38 sec) hcl.inp -277.98253318495529 OK ( 0.07 sec) brcl.inp -421.70439235613446 OK ( 0.11 sec) sih_x.inp -96.26092844300443 OK ( 0.07 sec) sih_y.inp -96.26092844300446 OK ( 0.07 sec) tio.inp -349.24954119989445 OK ( 0.11 sec) tio_noheader.inp -349.24954119989445 OK ( 0.09 sec) H2O-MNDO-si.inp -351.41062850810101 OK ( 0.07 sec) H2O-MNDO-si-nc.inp -351.41062851273358 OK ( 0.06 sec) h2o_gks.inp -312.50238362395925 OK ( 0.06 sec) h2o_gks_p.inp -312.50255232278306 OK ( 1.19 sec) h2o_gks_e.inp -312.28506268669122 OK ( 1.09 sec) ice-ewald-mol.inp -2502.02061965270059 OK ( 0.59 sec) ice-ewald-nomol.inp -2502.02061965270059 OK ( 0.63 sec) ice-ewald-r_cut.inp -2502.01852258319195 OK ( 0.59 sec) dimer_atprop.inp -697.08211512092066 OK ( 1.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/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_19-32-45/tests/QS/regtest-lrigpw (123 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/ATOM/regtest-2 (122 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QMMM/QS/regtest-3 (120 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246289280 OK ( 7.78 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080372850 OK ( 9.23 sec) CH3-BP-CAUCHY.inp -7.36936246289280 OK ( 8.06 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080372850 OK ( 9.61 sec) CH4-BP-MO_DIAG.inp -8.07859057522424 OK ( 5.32 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522424 OK ( 4.91 sec) CH4-BP-NONE.inp -8.07630758920124 OK ( 4.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-admm-2 (106 of 227) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-lrigpw-2 (124 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-md-extrap extrap-1.inp -34.29743948288447 OK ( 1.72 sec) extrap-2.inp -34.29743973262728 OK ( 2.02 sec) extrap-3.inp -34.29743973259221 OK ( 1.45 sec) extrap-4.inp -23.96820372058744 OK ( 1.79 sec) extrap-5.inp -34.29743973259223 OK ( 1.42 sec) extrap-6.inp -34.29743996643138 OK ( 1.62 sec) extrap-7.inp -24.76644638274729 OK ( 1.76 sec) extrap-8.inp -34.29743818524957 OK ( 1.47 sec) extrap-9.inp -34.29743969070996 OK ( 2.15 sec) extrap-10.inp -34.29743973259222 OK ( 1.92 sec) extrap-1-far.inp -34.03789137521024 OK ( 1.42 sec) extrap-2-far.inp -34.03789135561564 OK ( 1.31 sec) extrap-3-far.inp -34.03789135566729 OK ( 1.44 sec) extrap-4-far.inp -34.03789135566570 OK ( 1.34 sec) extrap-5-far.inp -34.03789135566730 OK ( 1.32 sec) extrap-6-far.inp -34.03789123925031 OK ( 1.29 sec) extrap-7-far.inp -34.03789133026791 OK ( 1.51 sec) extrap-8-far.inp -34.03789135566647 OK ( 1.25 sec) extrap-9-far.inp -34.03789156693589 OK ( 1.69 sec) extrap-10-far.inp -34.03789135566731 OK ( 1.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-md-extrap (111 of 227) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-admm-3 (125 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245524883 OK ( 8.76 sec) CH3-BP-NONE_DM.inp -7.36784986949242 OK ( 8.92 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787150447 OK ( 9.39 sec) CH4-BP-NONE_DM.inp -8.07630758920142 OK ( 5.59 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364430 OK ( 5.52 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448824589 OK ( 4.26 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554813 OK ( 5.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-admm-dm (110 of 227) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-gw-cubic (126 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.407240364456314 OK ( 28.66 sec) H2O_DSD-BLYP.inp -76.445481876244088 OK ( 29.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-double-hybrid-2 (107 of 227) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-double-hybrid-1 (127 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.418589977568672 OK ( 19.94 sec) CH3_B2PLYP_allelec.inp -39.776989558289060 OK ( 26.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-double-hybrid-3 (112 of 227) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-mp2-4 (128 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674841391 OK ( 5.01 sec) H2O-meta.inp -17.16168353864565 OK ( 4.58 sec) H2O-meta_res0.inp -17.16173774136353 OK ( 2.09 sec) H2O-meta_res1.inp -17.16200759021188 OK ( 1.09 sec) H2O-meta_res2.inp -17.16019189138902 OK ( 2.64 sec) H2O-meta_res3.inp -17.16211383661781 OK ( 2.49 sec) H2O-tpss.inp -34.47564039699694 OK ( 1.94 sec) H2O-tpss_new.inp -34.47564039699694 OK ( 1.72 sec) farming.inp - OK ( 5.05 sec) H2O-meta_coord.inp -0.171568202244E+02 OK ( 4.55 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 2.41 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 2.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-gpw-2-2 (114 of 227) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-sym-3 (129 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.19 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.15 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 ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535281 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.17 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 ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.17 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.12 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 ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.15 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 ( 0.19 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.16 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 ( 0.16 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 ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Fist/regtest-excl-R (119 of 227) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-gpw-6-4 (130 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134795 OK ( 27.49 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400041273 OK ( 15.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-ps-implicit-2-3 (113 of 227) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/LIBTEST (131 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.17 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 ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.15 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 ( 0.15 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.16 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 ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.17 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 ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.19 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.18 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 ( 0.19 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 ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.16 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 ( 0.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Fist/regtest-excl-G (121 of 227) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Fist/regtest-5-vib (132 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.28 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 0.69 sec) nh3-meta-ref.inp - OK ( 0.39 sec) nh3-meta-ref2.inp - OK ( 0.15 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 0.80 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 0.62 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 0.62 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 0.69 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 0.68 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 0.71 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 1.08 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.09 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.18 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.24 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.18 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.24 sec) H2O-restraint_3x3.inp 0.769155421055E-03 OK ( 0.09 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.27 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.29 sec) loop.inp -0.110975214201E+01 OK ( 0.54 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.26 sec) cyhex.inp 0.334467445119E-01 OK ( 0.18 sec) cycbut.inp 0.146699955633E+00 OK ( 0.18 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.09 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.10 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.10 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.12 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.11 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.13 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.14 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.12 sec) acn_respa.inp -0.161228239673E+00 OK ( 1.04 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.20 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.43 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.20 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.19 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.20 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 0.71 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 0.67 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.19 sec) H2O-restraint_2r.inp 0.232271778519E-03 OK ( 0.12 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 0.56 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 0.76 sec) nh3-meta-walks_1r.inp 0.955868401521E-02 OK ( 0.83 sec) nh3-meta-walks_2r.inp 0.146633526480E-01 OK ( 0.49 sec) H2O-meta-combine.inp 0.103117811762E-02 OK ( 0.18 sec) lewis.inp -25.423499443424980 OK ( 0.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/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_19-32-45/tests/QS/regtest-hfx-stress (133 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.28 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 ( 0.02 sec) He_4.inp -1.344280962964 OK ( 0.03 sec) He_5.inp -1.408879880907 OK ( 0.03 sec) F_1.inp -24.171954774816 OK ( 0.07 sec) F_2.inp -24.171954774816 OK ( 0.08 sec) F_3.inp -24.171954774816 OK ( 0.08 sec) F_4.inp -23.517790822115 OK ( 0.06 sec) F_5.inp -23.437623684262 OK ( 0.07 sec) U.inp -25598.253318868927 OK ( 5.16 sec) Ru.inp -15.9518066199 OK ( 2.83 sec) Ru_basis.inp -15.951806619855 OK ( 0.07 sec) Ru_conf.inp -15.9897774741 OK ( 4.03 sec) atom_1.inp -0.462506882641 OK ( 0.07 sec) atom_2.inp -0.356859139125 OK ( 0.06 sec) atom_3.inp -0.462506882641 OK ( 0.06 sec) atom_4.inp -0.146531730136 OK ( 0.07 sec) atom_5.inp -0.462506882641 OK ( 0.07 sec) atom_c1.inp -0.460470116001 OK ( 0.04 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 ( 0.04 sec) slater_0.inp -2.847630187388 OK ( 0.01 sec) slater_1.inp -526.292493965898 OK ( 0.01 sec) slater_2.inp -24.243036046117 OK ( 0.28 sec) slater_3.inp -2.838751324071 OK ( 0.01 sec) slater_4.inp 8.063992740899 OK ( 0.04 sec) slater_5.inp 109583.1142107928 OK ( 0.04 sec) slater_6.inp 3762956.0607747030 OK ( 0.17 sec) slater_7.inp -2.8616551247 OK ( 0.70 sec) slater_8.inp -0.1875976021 OK ( 0.04 sec) slater_9.inp -525.7615443522 OK ( 0.25 sec) slater_10.inp -2.841058209720 OK ( 0.02 sec) Hg.inp -19601.624766751265 OK ( 2.56 sec) C.inp -37.799871796427 OK ( 0.27 sec) C_ADMM.inp -37.758721798834 OK ( 0.16 sec) C_tpss.inp -37.801438870459 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/ATOM/regtest-2 (122 of 227) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-admm-1 (134 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.22 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.35 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.19 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.69 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.20 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.35 sec) al2o3.inp -0.281494799779E+03 OK ( 0.89 sec) al2o3-res.inp -0.281518554272E+03 OK ( 2.58 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.39 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.40 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.45 sec) nh3_dist_npt.inp -0.612567549412E+00 OK ( 0.46 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.28 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.28 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.27 sec) cu_eam_3.inp -0.089118611086518 OK ( 3.02 sec) NaCl.inp -0.754271873807E+02 OK ( 0.65 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.66 sec) water_2_TS.inp -0.0007023080 OK ( 3.64 sec) water_2_TS_CG.inp -0.0034700359 OK ( 7.59 sec) argon.inp -0.0001787063 OK ( 2.26 sec) 2d_pot.inp -0.3565450054 OK ( 0.06 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.35 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.38 sec) ace_ala_nme-amber.inp -0.1257394724 OK ( 0.40 sec) agpt.inp -0.292077327941E+01 OK ( 0.68 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.15 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_19-32-45/tests/Fist/regtest-3 (117 of 227) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-sym-4 (135 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 7.43 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 9.54 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 9.51 sec) NO2-EPR-keys-1.inp -0.137161E-02 OK ( 6.73 sec) H2Om.inp -75.90112324269242 OK ( 6.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-epr-1 (115 of 227) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-sym-2 (136 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166135154 OK ( 0.85 sec) C4H10-qmmm-gauss-1.inp -27.99615935895866 OK ( 0.41 sec) C4H10-qmmm-gauss-2.inp -14.5644203759 OK ( 0.62 sec) C4H10-qmmm-gauss-3.inp -16.28646466218868 OK ( 1.14 sec) C4H10-qmmm-gauss-4.inp -14.20640099629933 OK ( 1.15 sec) C4H10-qmmm-gauss-5.inp -14.20640099629950 OK ( 1.22 sec) C4H10-qmmm-gauss-6.inp -14.20640099629936 OK ( 1.30 sec) C4H10-qmmm-gauss-7.inp -14.93841856898772 OK ( 1.37 sec) C4H10-qmmm-gauss-9.inp -14.5593809075 OK ( 0.60 sec) C4H10-qmmm-gauss-10.inp -58.7819435512 OK ( 0.76 sec) C4H10-qmmm-gauss-11.inp -69.4186451941 OK ( 1.67 sec) C11H24-qmmm-gauss-0.inp -27.4305594837 OK ( 1.62 sec) sio2-qmmm-gauss-1.inp -487.25602647620713 OK ( 1.71 sec) sio2-qmmm-gauss-2.inp -487.31898447629749 OK ( 1.63 sec) sio2-qmmm-gauss-3.inp -488.02714101493734 OK ( 1.01 sec) constr.inp -28.2314151412 OK ( 2.79 sec) C4H10-qmmm-gauss-12.inp -14.20640099629964 OK ( 1.21 sec) constr_hb_mm.inp -30.72831524242599 OK ( 1.98 sec) constr_hb_qm.inp -30.55019251857211 OK ( 2.14 sec) water_3_dist.inp -0.171314409831E+02 OK ( 1.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QMMM/QS/regtest-3 (120 of 227) done in 33.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223440 OK ( 7.06 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401854 OK ( 3.06 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312668 OK ( 2.95 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702190 OK ( 8.48 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245482349 OK ( 2.60 sec) Li-hybrid-MCY3.inp -7.46323602712933 OK ( 11.48 sec) Ne-hybrid-MCY3.inp -128.86159937470654 OK ( 4.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-hybrid-3 (118 of 227) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-sym-5 (138 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-gapw-3 (137 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.05 sec) c_27_CdSb.inp - OK ( 0.04 sec) c_27_Cementite.inp - OK ( 0.10 sec) c_27_CNCl.inp - OK ( 0.05 sec) c_27_Co2Si.inp - OK ( 0.10 sec) c_27_CrB.inp - OK ( 0.06 sec) c_27_Cu3Sb.inp - OK ( 0.06 sec) c_27_CuSbS2.inp - OK ( 0.10 sec) c_27_CuTe.inp - OK ( 0.05 sec) c_27_Fe2C.inp - OK ( 0.05 sec) c_27_FeB.inp - OK ( 0.07 sec) c_27_FeS2.inp - OK ( 0.06 sec) c_27_Ga3Pt5.inp - OK ( 0.07 sec) c_27_GeS.inp - OK ( 0.04 sec) c_27_gPu.inp - OK ( 0.04 sec) c_27_HgCl2.inp - OK ( 0.07 sec) c_27_I2.inp - OK ( 0.02 sec) c_27_KCNS.inp - OK ( 0.09 sec) c_27_MgB2C2.inp - OK ( 0.18 sec) c_27_MgB4.inp - OK ( 0.09 sec) c_27_MnP.inp - OK ( 0.07 sec) c_27_MoPt2.inp - OK ( 0.06 sec) c_27_PbCl2.inp - OK ( 0.06 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 ( 0.08 sec) c_27_sGa.inp - OK ( 0.03 sec) c_27_SnS.inp - OK ( 0.05 sec) c_27_SSi2.inp - OK ( 0.07 sec) c_27_TiO2.inp - OK ( 0.12 sec) c_27_TiS2.inp - OK ( 0.07 sec) c_27_TlF.inp - OK ( 0.04 sec) c_28_aHg.inp - OK ( 0.02 sec) c_28_arsenic.inp - OK ( 0.03 sec) c_28_bPo.inp - OK ( 0.03 sec) c_28_CO.inp - OK ( 0.04 sec) c_28_corundum.inp - OK ( 0.08 sec) c_28_CoU.inp - OK ( 0.06 sec) c_28_CuPt.inp - OK ( 0.05 sec) c_28_Ga4Ni.inp - OK ( 0.09 sec) c_28_NH3.inp - OK ( 0.09 sec) c_28_NiSSb.inp - OK ( 0.08 sec) c_29_Al12W.inp - OK ( 0.09 sec) c_29_aN2.inp - OK ( 0.04 sec) c_29_BC8.inp - OK ( 0.05 sec) c_29_bixbyite.inp - OK ( 0.22 sec) c_29_SC16.inp - OK ( 0.07 sec) c_29_skutterudite.inp - OK ( 0.09 sec) c_2_aPu.inp - OK ( 0.09 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 ( 0.11 sec) c_31_cl16.inp - OK ( 0.06 sec) c_31_Cu5Zn8.inp - OK ( 0.12 sec) c_31_Fe4C.inp - OK ( 0.04 sec) c_31_MgAgAs.inp - OK ( 0.11 sec) c_31_MgSnCu4.inp - OK ( 0.10 sec) c_31_SiF4.inp - OK ( 0.04 sec) c_31_sulvanite.inp - OK ( 0.08 sec) c_31_zincblende.inp - OK ( 0.11 sec) c_32_Ag2O.inp - OK ( 0.07 sec) c_32_aPo.inp - OK ( 0.04 sec) c_32_aReO3.inp - OK ( 0.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-sym-3 (129 of 227) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-ri-laplace-mp2 (139 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198120 OK ( 5.04 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522424 OK ( 4.80 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105474 OK ( 5.26 sec) CH4-BP-CAUCHY.inp -8.07859057522425 OK ( 4.71 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105474 OK ( 4.87 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554813 OK ( 5.47 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003347898 OK ( 5.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-admm-3 (125 of 227) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-sym-1 (140 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664194 OK ( 1.68 sec) c8_broy.inp -43.77621008751805 OK ( 1.75 sec) c8_broy_gop.inp -44.22132785405830 OK ( 3.28 sec) c8_broy_gapw.inp -41.31719460954872 OK ( 3.17 sec) c8_broy_gapw_gop.inp -41.82739236902286 OK ( 7.02 sec) Ne_nlcc_md.inp -70.15254024270205 OK ( 5.03 sec) c8_broy_elpa.inp -43.77621008751810 OK ( 1.76 sec) Ne_GAPW_nlcc_md.inp -70.17028025545557 OK ( 4.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-gpw-6-4 (130 of 227) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-cdft-4-3 (141 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.07 sec) c_8_Fe2P.inp - OK ( 0.09 sec) c_8_gSe.inp - OK ( 0.03 sec) c_8_Ni3S2.inp - OK ( 0.04 sec) c_9_LiNbO3.inp - OK ( 0.07 sec) c_9_moissanite.inp - OK ( 0.05 sec) c_9_NiS.inp - OK ( 0.06 sec) c_s24_CrCl3.inp - OK ( 0.08 sec) G_C1.inp - OK ( 0.04 sec) G_C2h.inp - OK ( 0.02 sec) G_C2.inp - OK ( 0.05 sec) G_C2v.inp - OK ( 0.03 sec) G_C3h.inp - OK ( 0.02 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 ( 0.03 sec) G_C4v.inp - OK ( 0.02 sec) G_C5h.inp - OK ( 0.03 sec) G_C5.inp - OK ( 0.02 sec) G_C5v.inp - OK ( 0.02 sec) G_C6h.inp - OK ( 0.02 sec) G_C6.inp - OK ( 0.03 sec) G_C6v.inp - OK ( 0.02 sec) G_C7h.inp - OK ( 0.03 sec) G_C7.inp - OK ( 0.05 sec) G_C7v.inp - OK ( 0.03 sec) G_C8h.inp - OK ( 0.03 sec) G_C8.inp - OK ( 0.03 sec) G_C8v.inp - OK ( 0.03 sec) G_Ci.inp - OK ( 0.04 sec) G_Cinfv.inp - OK ( 0.03 sec) G_Cs.inp - OK ( 0.03 sec) G_D2d.inp - OK ( 0.02 sec) G_D2h.inp - OK ( 0.02 sec) G_D2.inp - OK ( 0.02 sec) G_D3d.inp - OK ( 0.02 sec) G_D3h.inp - OK ( 0.02 sec) G_D3.inp - OK ( 0.01 sec) G_D4d.inp - OK ( 0.03 sec) G_D4h.inp - OK ( 0.02 sec) G_D4.inp - OK ( 0.02 sec) G_D5d.inp - OK ( 0.02 sec) G_D5h.inp - OK ( 0.02 sec) G_D5.inp - OK ( 0.02 sec) G_D6d.inp - OK ( 0.01 sec) G_D6h.inp - OK ( 0.02 sec) G_D6.inp - OK ( 0.02 sec) G_D7d.inp - OK ( 0.03 sec) G_D7h.inp - OK ( 0.01 sec) G_D7.inp - OK ( 0.02 sec) G_D8d.inp - OK ( 0.02 sec) G_D8h.inp - OK ( 0.03 sec) G_D8.inp - OK ( 0.02 sec) G_Dinfh.inp - OK ( 0.03 sec) G_Ih.inp - OK ( 0.03 sec) G_I.inp - OK ( 0.09 sec) G_Kh.inp - OK ( 0.01 sec) G_Oh.inp - OK ( 0.02 sec) G_O.inp - OK ( 0.03 sec) G_S4.inp - OK ( 0.02 sec) G_S6.inp - OK ( 0.02 sec) G_S8.inp - OK ( 0.03 sec) G_Td.inp - OK ( 0.02 sec) G_Th.inp - OK ( 0.03 sec) G_T.inp - OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/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_19-32-45/tests/Fist/regtest-1-2 (142 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.06 sec) c_17_rutile.inp - OK ( 0.06 sec) c_17_sCrFe.inp - OK ( 0.23 sec) c_17_SeTl.inp - OK ( 0.05 sec) c_17_Si2U3.inp - OK ( 0.06 sec) c_17_SiU3.inp - OK ( 0.07 sec) c_17_TCC.inp - OK ( 0.04 sec) c_17_ThH2.inp - OK ( 0.05 sec) c_17_V4Zn5.inp - OK ( 0.09 sec) c_17_zircon.inp - OK ( 0.10 sec) c_1_AsKSe2.inp - OK ( 0.08 sec) c_1_FeS2.inp - OK ( 0.10 sec) c_21_bainite.inp - OK ( 0.07 sec) c_21_bquartz.inp - OK ( 0.06 sec) c_21_CrSi2.inp - OK ( 0.05 sec) c_21_Mg2Ni.inp - OK ( 0.07 sec) c_22_Al5C3N.inp - OK ( 0.11 sec) c_22_bgraphite.inp - OK ( 0.04 sec) c_22_BN.inp - OK ( 0.04 sec) c_22_moissanite4.inp - OK ( 0.07 sec) c_22_moissanite6.inp - OK ( 0.09 sec) c_22_wurzite.inp - OK ( 0.03 sec) c_23_calcite.inp - OK ( 0.07 sec) c_23_Fe2P.inp - OK ( 0.07 sec) c_23_KAgCN2.inp - OK ( 0.15 sec) c_24_aLa.inp - OK ( 0.03 sec) c_24_AlB4Mg.inp - OK ( 0.10 sec) c_24_AlCCr2.inp - OK ( 0.06 sec) c_24_AlN3Ti4.inp - OK ( 0.11 sec) c_24_AsTi.inp - OK ( 0.06 sec) c_24_BNk.inp - OK ( 0.07 sec) c_24_CaCu5.inp - OK ( 0.05 sec) c_24_CaIn2.inp - OK ( 0.04 sec) c_24_CMo.inp - OK ( 0.10 sec) c_24_CoSn.inp - OK ( 0.06 sec) c_24_Ctb.inp - OK ( 0.06 sec) c_24_Cu2Te.inp - OK ( 0.05 sec) c_24_CuS.inp - OK ( 0.07 sec) c_24_graphite.inp - OK ( 0.05 sec) c_24_hcpA3.inp - OK ( 0.03 sec) c_24_idealo.inp - OK ( 0.06 sec) c_24_InNi2.inp - OK ( 0.06 sec) c_24_lavesC14.inp - OK ( 0.06 sec) c_24_lavesC36.inp - OK ( 0.13 sec) c_24_Li3N.inp - OK ( 0.06 sec) c_24_LiBC.inp - OK ( 0.07 sec) c_24_londsalite.inp - OK ( 0.03 sec) c_24_MoS2.inp - OK ( 0.06 sec) c_24_Na3As.inp - OK ( 0.05 sec) c_24_Ni3Sn.inp - OK ( 0.07 sec) c_24_NiAs.inp - OK ( 0.05 sec) c_24_sHex.inp - OK ( 0.04 sec) c_24_tridymite.inp - OK ( 0.07 sec) c_24_W2B5.inp - OK ( 0.12 sec) c_25_AgAuSe.inp - OK ( 0.07 sec) c_25_AlPS4.inp - OK ( 0.07 sec) c_25_BaS3.inp - OK ( 0.06 sec) c_27_aIrV.inp - OK ( 0.04 sec) c_27_aNp.inp - OK ( 0.06 sec) c_27_aS.inp - OK ( 0.11 sec) c_27_aU.inp - OK ( 0.03 sec) c_27_bP.inp - OK ( 0.02 sec) c_27_C3Cr7.inp - OK ( 0.21 sec) c_27_CaCl2.inp - OK ( 0.05 sec) c_27_CaTiO3.inp - OK ( 0.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-sym-2 (136 of 227) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Fist/regtest-1-3 (143 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155212700257916 OK ( 14.11 sec) H2O_B2PLYP.inp -76.418606876210731 OK ( 29.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/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_19-32-45/tests/QS/regtest-cdft-diag (144 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.20 sec) c_32_B6Cu.inp - OK ( 0.07 sec) c_32_BaHg11.inp - OK ( 0.17 sec) c_32_bcc.inp - OK ( 0.06 sec) c_32_bcristobalite.inp - OK ( 0.18 sec) c_32_Ca33Ge.inp - OK ( 0.16 sec) c_32_Ca7Ge.inp - OK ( 0.31 sec) c_32_causterite.inp - OK ( 0.18 sec) c_32_cferrite.inp - OK ( 0.68 sec) c_32_Cr23C6.inp - OK ( 0.55 sec) c_32_Cr3Si.inp - OK ( 0.09 sec) c_32_CsCl.inp - OK ( 0.06 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 ( 0.38 sec) c_32_fcc.inp - OK ( 0.14 sec) c_32_ferrite.inp - OK ( 0.17 sec) c_32_fluorite.inp - OK ( 0.22 sec) c_32_Ga4Ni3.inp - OK ( 0.28 sec) c_32_hausterite.inp - OK ( 0.19 sec) c_32_Heusler.inp - OK ( 0.30 sec) c_32_hferrite16.inp - OK ( 0.18 sec) c_32_hferrite54.inp - OK ( 0.22 sec) c_32_La2O3.inp - OK ( 0.12 sec) c_32_NaCl.inp - OK ( 0.23 sec) c_32_NbO.inp - OK ( 0.07 sec) c_32_NiTi2.inp - OK ( 0.25 sec) c_32_Pt3O4.inp - OK ( 0.11 sec) c_32_Sb2Tl7.inp - OK ( 0.18 sec) c_32_Si34.inp - OK ( 0.24 sec) c_32_Si46.inp - OK ( 0.18 sec) c_32_spinel.inp - OK ( 0.26 sec) c_32_UB12.inp - OK ( 0.23 sec) c_3_Te.inp - OK ( 0.03 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 ( 0.09 sec) c_5_aSe.inp - OK ( 0.15 sec) c_5_AsGa.inp - OK ( 0.05 sec) c_5_AsK3S4.inp - OK ( 0.10 sec) c_5_Au5Mn2.inp - OK ( 0.06 sec) c_5_AuTe2.inp - OK ( 0.10 sec) c_5_B2Pd5.inp - OK ( 0.09 sec) c_5_bSe.inp - OK ( 0.08 sec) c_5_CdTe.inp - OK ( 0.03 sec) c_5_CeNiC2.inp - OK ( 0.06 sec) c_5_CuO.inp - OK ( 0.04 sec) c_5_FeCaSi2O6.inp - OK ( 0.10 sec) c_5_GeS2.inp - OK ( 0.05 sec) c_5_HgBr2.inp - OK ( 0.04 sec) c_5_KClO3.inp - OK ( 0.07 sec) c_5_NiTi.inp - OK ( 0.05 sec) c_5_O2.inp - OK ( 0.03 sec) c_5_P84.inp - OK ( 0.34 sec) c_5_PdSn2.inp - OK ( 0.06 sec) c_5_Pu.inp - OK ( 0.07 sec) c_5_ZrO2.inp - OK ( 0.06 sec) c_7_AgZn.inp - OK ( 0.04 sec) c_7_BiI3.inp - OK ( 0.05 sec) c_7_cubane.inp - OK ( 0.10 sec) c_7_FeTiO3.inp - OK ( 0.14 sec) c_7_PdAl.inp - OK ( 0.15 sec) c_8_AlF3.inp - OK ( 0.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/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_19-32-45/tests/QS/regtest-rtp-2 (145 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557463637 OK ( 10.64 sec) H2O_ADMM_MP2.inp -17.275288074991852 OK ( 28.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-mp2-4 (128 of 227) done in 40.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.13 sec) wat_freq_norot.inp 1736.710173 OK ( 0.14 sec) wat_freq_freeze.inp -37.593284 OK ( 0.11 sec) wat_mode_sel.inp 3370.325146 OK ( 0.07 sec) wat_mode_sel_range.inp 1736.718534 OK ( 0.10 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.36 sec) N3dye_geoopt.inp 0.5616272352 OK ( 16.31 sec) N3dye_vib_bfgs.inp 1503.825211 OK ( 3.77 sec) N3dye_vib_bfgs2.inp 1721.151836 OK ( 1.32 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.40 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.25 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.30 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 1.61 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Fist/regtest-5-vib (132 of 227) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-gpw-6-3 (146 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Fist/regtest-15 (147 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-gw-cubic G0W0_H2O_PBE0.inp 16.66 OK ( 7.24 sec) G0W0_H2O_PBE_periodic.inp 15.50 OK ( 20.59 sec) G0W0_OH_PBE.inp 11.65 OK ( 11.00 sec) G0W0_kpoints_H2O.inp 15.20 OK ( 8.12 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 3.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-gw-cubic (126 of 227) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-hybrid-2 (148 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.09 sec) c_10_Al3Ni2.inp - OK ( 0.05 sec) c_10_aSm.inp - OK ( 0.02 sec) c_10_BaPtSb.inp - OK ( 0.06 sec) c_10_bB.inp - OK ( 0.71 sec) c_10_Bi2Te3.inp - OK ( 0.05 sec) c_10_bO2.inp - OK ( 0.02 sec) c_10_CaC6.inp - OK ( 0.07 sec) c_10_caswellsiverite.inp - OK ( 0.06 sec) c_10_Fe7W6.inp - OK ( 0.09 sec) c_10_H3Ho.inp - OK ( 0.14 sec) c_10_hgraphite.inp - OK ( 0.04 sec) c_10_LiNbO3.inp - OK ( 0.08 sec) c_10_Mo2B5.inp - OK ( 0.09 sec) c_10_omega.inp - OK ( 0.04 sec) c_10_WC.inp - OK ( 0.04 sec) c_12_Al2CdS4.inp - OK ( 0.06 sec) c_12_BPO4.inp - OK ( 0.07 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 ( 0.07 sec) c_14_keatite.inp - OK ( 0.17 sec) c_14_ST12.inp - OK ( 0.06 sec) c_15_BaS3.inp - OK ( 0.05 sec) c_15_chalcopyrite.inp - OK ( 0.05 sec) c_15_PZT.inp - OK ( 0.06 sec) c_15_stannite.inp - OK ( 0.12 sec) c_17_Al2Cu.inp - OK ( 0.04 sec) c_17_Al3Ti.inp - OK ( 0.06 sec) c_17_Al3Zr.inp - OK ( 0.07 sec) c_17_Al4Ba.inp - OK ( 0.03 sec) c_17_anatase.inp - OK ( 0.05 sec) c_17_aPa.inp - OK ( 0.04 sec) c_17_AsCuSiZr.inp - OK ( 0.10 sec) c_17_AuCu.inp - OK ( 0.05 sec) c_17_B50.inp - OK ( 0.28 sec) c_17_bBeO.inp - OK ( 0.07 sec) c_17_BCT5Si.inp - OK ( 0.08 sec) c_17_bNp.inp - OK ( 0.04 sec) c_17_bSn.inp - OK ( 0.03 sec) c_17_bU.inp - OK ( 0.08 sec) c_17_Cu2Sb.inp - OK ( 0.04 sec) c_17_CuTi3.inp - OK ( 0.05 sec) c_17_Ga2Hf.inp - OK ( 0.12 sec) c_17_gCuTi.inp - OK ( 0.05 sec) c_17_HoCoGa5.inp - OK ( 0.09 sec) c_17_In2S3.inp - OK ( 0.13 sec) c_17_In.inp - OK ( 0.02 sec) c_17_Ir3Si.inp - OK ( 0.07 sec) c_17_Mn12Th.inp - OK ( 0.09 sec) c_17_Mn3O4.inp - OK ( 0.06 sec) c_17_MoB.inp - OK ( 0.07 sec) c_17_MoSi2.inp - OK ( 0.06 sec) c_17_N2.inp - OK ( 0.04 sec) c_17_NbNi8.inp - OK ( 0.06 sec) c_17_NbP.inp - OK ( 0.05 sec) c_17_PbO.inp - OK ( 0.04 sec) c_17_PPr4.inp - OK ( 0.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-sym-1 (140 of 227) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-dm-ls-scf-2 (149 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731284150 OK ( 10.69 sec) H2_tz2p_lri_diag.inp -1.05776908391381 OK ( 3.56 sec) H2_tz2p_lri_ot.inp -1.10263848157476 OK ( 3.20 sec) O2_opt_lribas.inp 0.0001055025 OK ( 3.93 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 3.95 sec) O2_debug_ints.inp - OK ( 3.70 sec) H2O_lri_stress.inp -17.14960221353773 OK ( 2.55 sec) H2O_lri_inv_autoselect.inp -17.14529622380773 OK ( 1.22 sec) H2O_lri_shg.inp -10.25090613732852 OK ( 1.70 sec) H2O_lri_molopt.inp -17.16069005202292 OK ( 12.46 sec) H2O_lri_ppl.inp 0.00096169 OK ( 11.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-lrigpw (123 of 227) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-cdft-4-2 (150 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679E+00 OK ( 13.13 sec) ch3.inp 2.83902801E+01 OK ( 6.29 sec) ch4-admm.inp -7.10694864E+00 OK ( 11.95 sec) h2o.inp 1.26297507E+01 OK ( 4.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/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_19-32-45/tests/DFTB/regtest-nonscc (151 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-gapw-3 CO.inp -113.27555193628925 OK ( 3.33 sec) CO_xastpxhh.inp -103.60211898341166 OK ( 9.38 sec) CO_xastpval.inp -113.27555193676162 OK ( 0.70 sec) CO_xastpxhh_loclist.inp -89.94440214380461 OK ( 1.54 sec) CO_xes_core1homo0.inp -112.77416154443813 OK ( 4.33 sec) CO_xes_core0.5.inp -103.51266887220332 OK ( 8.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-gapw-3 (137 of 227) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Fist/regtest-2 (152 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/LIBTEST test_01.inp - OK ( 5.68 sec) test_02.inp - OK ( 1.70 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 ( 12.02 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 ( 0.18 sec) eig.inp - OK ( 0.01 sec) dbcsr_mm_blas.inp - OK ( 0.10 sec) dbcsr_multistack.inp - OK ( 0.32 sec) dbcsr_types.inp - OK ( 0.29 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.45 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.39 sec) dbcsr_blocks_03.inp 21561533688.640675 OK ( 0.35 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.41 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.34 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.22 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.21 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.23 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.21 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.20 sec) dbcsr_io_1.inp - OK ( 0.11 sec) dbcsr_order_N.inp 1910924.8949438259 OK ( 5.20 sec) test_eri_mme_accuracy.inp - OK ( 1.29 sec) test_eri_mme_performance.inp - OK ( 3.63 sec) test_minimax.inp - OK ( 0.81 sec) test_shg_integrals_01.inp - OK ( 1.81 sec) test_shg_integrals_02.inp - OK ( 0.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/LIBTEST (131 of 227) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/SE/regtest-4 (153 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246289280 OK ( 7.17 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246289279 OK ( 7.17 sec) CH3-BP-NONE.inp -7.36784986949242 OK ( 7.45 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794174099 OK ( 8.62 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 7.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/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_19-32-45/tests/QS/regtest-nmr-5 (154 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615057 OK ( 1.63 sec) HeH-cdft-newton-fd1.inp -2.432124886960144 OK ( 6.77 sec) HeH-cdft-md-newton-1-1.inp -2.438122049474905 OK ( 3.77 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661478680 OK ( 4.45 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661477794 OK ( 4.54 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966301758 OK ( 4.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/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_19-32-45/tests/QMMM/QS/regtest-shell-pol (155 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2148547506 OK ( 4.47 sec) si8_lsd_broy_wc_list.inp 992.1692767351 OK ( 4.06 sec) si8_lsd_broy_wc_list_rst.inp 991.9475503823 OK ( 4.20 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 4.10 sec) c8_kerker.inp -44.11857062837858 OK ( 0.95 sec) c8_pmix.inp -43.56688833744322 OK ( 0.94 sec) c8_pmix_gapw.inp -41.11266625407767 OK ( 1.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-gpw-6-3 (146 of 227) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-stress (156 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38600291155890 OK ( 11.81 sec) 2H2O_dpa_2.inp -34.38595423241640 OK ( 11.26 sec) 2H2O_dpa_3.inp -34.38555801060370 OK ( 12.00 sec) 2H2O_dpa_4.inp -34.32111661382002 OK ( 9.12 sec) 2H2O_dpa_5.inp -34.38555810637383 OK ( 17.86 sec) 2H2O_dpa_6.inp -34.32111662698648 OK ( 13.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-lrigpw-2 (124 of 227) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-hirshfeld (157 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 1.12 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 1.88 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 1.30 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 1.06 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 1.06 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 1.15 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 0.58 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 1.02 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 0.43 sec) H2-rtp-efield.inp -0.82968796540245 OK ( 1.57 sec) H2-emd-efield.inp -0.894866854822E+00 OK ( 2.23 sec) H2-emd-efield-ramp.inp -0.886674608725E+00 OK ( 2.22 sec) H2-emd-efield-custom.inp -0.902238072010E+00 OK ( 2.08 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349550 OK ( 1.06 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701468387 OK ( 3.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-rtp-2 (145 of 227) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QMMM/QS/regtest-image (158 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.006619055781812 OK ( 20.96 sec) RI_laplace_MP2_CH3.inp -7.261684323126698 OK ( 23.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-ri-laplace-mp2 (139 of 227) done in 46.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 1.25 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 1.56 sec) water_3_dist.inp -0.146090953012E-03 OK ( 1.40 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.44 sec) water_hbonds_dist.inp 0.757996144597E-04 OK ( 1.28 sec) ethene.inp 0.300193181240E-02 OK ( 0.33 sec) butane.inp 0.465913117368E-01 OK ( 1.08 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.38 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.32 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.42 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.34 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.29 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.32 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.36 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.31 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.12 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.34 sec) h2po4.inp -0.793833783008E+01 OK ( 0.72 sec) multi_psf.inp -0.379512460146E+01 OK ( 1.98 sec) multi_frag.inp -0.417322869047E+01 OK ( 4.24 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 3.49 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.11 sec) water_intern.inp 0.326709021725E-02 OK ( 0.09 sec) argon_msst.inp 0.400621469679E+03 OK ( 0.12 sec) argon_msst_damped.inp 0.393987889378E+03 OK ( 0.12 sec) h2.inp 0.0031286159 OK ( 0.02 sec) h2_parse.inp 0.0031286159 OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Fist/regtest-1-2 (142 of 227) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-meta (160 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/NEB/regtest-4 (159 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.39 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.81 sec) H+.inp 0.016349647995117 OK ( 0.62 sec) ef.inp 0.000237442973528 OK ( 0.02 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.23 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.09 sec) multipole_charge.inp -15.287642442896619 OK ( 0.04 sec) multipole_charge_check.inp -15.287641646632466 OK ( 0.09 sec) multipole_charge2.inp 6.596674009793627 OK ( 0.01 sec) multipole_charge3.inp 2.733060249900690 OK ( 0.01 sec) multipole_charge_dipole.inp -0.075070707584016 OK ( 0.01 sec) multipole_charge_quadrupole.inp -0.075069611498002 OK ( 0.01 sec) multipole_dipole.inp -0.010818588952921 OK ( 0.01 sec) multipole_dipole_quadrupole.inp -0.002019442612467 OK ( 0.01 sec) multipole_quadrupole.inp -0.001005395772078 OK ( 0.02 sec) multipole_zero.inp 0.113890035603409 OK ( 0.02 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 2.53 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 1.31 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855536 OK ( 2.09 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717447 OK ( 2.74 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400946 OK ( 0.94 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 0.81 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783034 OK ( 5.31 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514105129 OK ( 3.33 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.19 sec) multipole_charge.dbg_f_real.inp -0.445548301020534 OK ( 2.02 sec) multipole_charge.dbg_f_rec.inp -0.448621623307337 OK ( 0.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Fist/regtest-1-3 (143 of 227) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-mp2-2 (161 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977791 OK ( 0.53 sec) ace_ala_nme_pm6_01.inp -67.527159993648183 OK ( 1.97 sec) ace_ala_nme_pm6_02.inp -67.527159993648411 OK ( 1.97 sec) ace_ala_nme_pm6_03.inp -67.527159993648183 OK ( 1.81 sec) ace_ala_nme_pm6_04.inp -67.527160019355051 OK ( 1.11 sec) ace_ala_nme_pm6_05.inp -67.527160019355051 OK ( 1.19 sec) ace_ala_nme_pm6_06.inp -67.527160019355051 OK ( 1.30 sec) ace_ala_nme_pm6_07.inp -67.527154647667430 OK ( 1.71 sec) ace_ala_nme_pm6_08.inp -67.527152421064784 OK ( 2.04 sec) ace_ala_nme_pm6_09.inp -67.527152166683663 OK ( 2.03 sec) ace_ala_nme_pm6_10.inp -67.527164560790197 OK ( 1.12 sec) ace_ala_nme_pm6_11.inp -67.527164857033085 OK ( 1.44 sec) ace_ala_nme_pm6_12.inp -67.527164857033085 OK ( 1.17 sec) H2O-32-dftb-trs4.inp -32.574186126112366 OK ( 0.28 sec) H2O-32-dftb-ls-5.inp -65.156508922082040 OK ( 0.52 sec) H2O-32-dftb-ls-6.inp -65.156509160977791 OK ( 0.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-dm-ls-scf-2 (149 of 227) done in 26.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.10 sec) ch2o-2.inp -5.82159061359820 OK ( 0.15 sec) ch2o-3.inp -5.81373413468792 OK ( 0.15 sec) ch2o-r.inp -5.81373413468792 OK ( 0.17 sec) h2-1.inp -0.70875565358819 OK ( 0.03 sec) h2-2.inp -0.70875565358819 OK ( 0.04 sec) h2-3.inp -0.70875565358819 OK ( 0.04 sec) h2-4.inp -0.71042952969308 OK ( 0.11 sec) h2o-32_1.inp -131.08636939008764 OK ( 0.71 sec) h2o-32_2.inp -131.07999691054351 OK ( 0.69 sec) h2o-32_3.inp -131.07520911566397 OK ( 0.45 sec) h2o-32_4.inp -131.07520911521172 OK ( 2.94 sec) MoS.inp -2.99616182900092 OK ( 0.43 sec) n2.inp -4.86560729572791 OK ( 0.63 sec) s2.inp -4.83731808711857 OK ( 0.16 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.12 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.42 sec) h2o-32_atprop.inp -131.08636939008764 OK ( 0.79 sec) co2_1.inp -8.55586246566686 OK ( 0.04 sec) co2_2.inp -8.55586246566685 OK ( 0.06 sec) co2_3.inp -8.55586246566685 OK ( 0.13 sec) si_kp1.inp -10.06358203475393 OK ( 0.68 sec) si_kp2.inp - OK ( 7.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/DFTB/regtest-nonscc (151 of 227) done in 23.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615057 OK ( 1.75 sec) HeH-cdft-newton-fd1backward.inp -2.80098998944990 OK ( 1.56 sec) HeH-cdft-newton-fd2.inp -2.71319830108793 OK ( 1.93 sec) HeH-cdft-newton-fd1central.inp -2.76357413913448 OK ( 1.93 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852508893800 OK ( 5.97 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516497 OK ( 1.23 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211811928644 OK ( 7.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-cdft-4-2 (150 of 227) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-gpw-2-1 (163 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-dft-vdw-corr-1 (164 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581145 OK ( 3.19 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728380 OK ( 4.62 sec) CH3-hybrid-handh-lsd.inp -39.50416074421449 OK ( 3.86 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535644 OK ( 4.09 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303292 OK ( 4.06 sec) NE-hybrid-HSE03-lda.inp -128.91384797313987 OK ( 4.30 sec) NE-hybrid-HSE06-lda.inp -128.80112152310451 OK ( 4.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-hybrid-2 (148 of 227) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QMMM/DFTB/regtest (165 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-ot-refine-2 (162 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/SE/regtest-4 4ring1.inp -596.99320480246013 OK ( 2.33 sec) 4ring2.inp -596.99253750672858 OK ( 2.46 sec) 5ring1.inp -747.21035426293963 OK ( 2.14 sec) 5ring2.inp -747.21035426294918 OK ( 2.33 sec) 5ring3.inp -747.20965558444004 OK ( 2.26 sec) 6ring1.inp -896.90110401255163 OK ( 2.31 sec) 6ring2.inp -896.90118006226896 OK ( 2.34 sec) 6ring3.inp -896.90058084917769 OK ( 2.52 sec) 6ring4.inp -896.90057395768019 OK ( 2.20 sec) 6ring5.inp -896.90289247651037 OK ( 2.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/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_19-32-45/tests/QMMM/xTB/regtest (166 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 2.65 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 2.61 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 1.82 sec) o2-gapw-uks-1.inp 0.754417E+03 OK ( 6.60 sec) o2-gapw-uks-3.inp 0.106841E+04 OK ( 7.33 sec) o2-gapw-uks-4.inp 0.766312E+03 OK ( 4.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-nmr-5 (154 of 227) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-gpw-9 (167 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.38 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.31 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.38 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.34 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.40 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.33 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.33 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.36 sec) fixed_points.inp 17.200199874623511 OK ( 0.02 sec) mtd_test0.inp -0.752844452919E-02 OK ( 6.58 sec) mtd_test0_hill.inp -0.827793953456E-02 OK ( 6.97 sec) mtd_test0_cuthill.inp -0.876148634927E-02 OK ( 6.57 sec) mtd_test0_hillslow.inp -0.975271933342E-02 OK ( 7.05 sec) mtd_test0_cuthillslow.inp -0.980794744893E-02 OK ( 7.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Fist/regtest-15 (147 of 227) done in 42.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429209358 OK ( 9.57 sec) input_shell.inp -178.836492432743768 OK ( 10.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QMMM/QS/regtest-shell-pol (155 of 227) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-cdft-4-1 (169 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QMMM/QS/regtest-gapw (168 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641576940 OK ( 0.50 sec) htest_2.inp -17.14603641576941 OK ( 0.42 sec) htest_3.inp -17.14603641576940 OK ( 0.45 sec) htest_4.inp -17.14603641576941 OK ( 0.43 sec) htest_5.inp -17.14603641576941 OK ( 0.34 sec) htest_6.inp -17.14603641576941 OK ( 0.63 sec) htest_7.inp -17.13771713040775 OK ( 0.57 sec) htest_8.inp -17.13771713040777 OK ( 0.66 sec) htest_9.inp -17.13771713040776 OK ( 0.76 sec) hlsd_1.inp -16.81101156919301 OK ( 0.76 sec) hlsd_2.inp -16.81101156919301 OK ( 1.15 sec) hlsd_3.inp -16.81101156919301 OK ( 0.74 sec) hlsd_4.inp -16.81101156919301 OK ( 0.76 sec) hlsd_5.inp -16.81101156919301 OK ( 1.03 sec) hlsd_6.inp -16.80070757657568 OK ( 1.16 sec) hlsd_7.inp -16.80070757657567 OK ( 1.07 sec) hlsd_8.inp -16.80070757657569 OK ( 1.19 sec) hlsd_9.inp -16.80070757657568 OK ( 1.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-hirshfeld (157 of 227) done in 21.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.32 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.41 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.30 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 ( 0.09 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.12 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.08 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.34 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.11 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.59 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.10 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.16 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.32 sec) water_IPBV.inp -0.774426618721E+01 OK ( 0.71 sec) water_IPBV_flex.inp -0.642809999464E+01 OK ( 0.70 sec) sod.inp 0.119421504330E+02 OK ( 0.23 sec) sod2.inp 0.119421504330E+02 OK ( 0.23 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 1.03 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 1.16 sec) nacl_wat.inp -0.911029622425E+01 OK ( 2.43 sec) H2O-ST_debug.inp 0.0000019832 OK ( 4.46 sec) H2O-32_SPME_fixed_clv.inp -0.802202744327E-04 OK ( 0.29 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.25 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 5.25 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 5.17 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Fist/regtest-2 (152 of 227) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Fist/regtest-1-1 (171 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.432173E-02 OK ( 2.46 sec) LiH-stress-lda-uks.inp -5.413E-02 OK ( 4.25 sec) LiH-stress-pbe-rks.inp 3.105924E-01 OK ( 3.75 sec) LiH-stress-pbe-uks.inp 1.151E-01 OK ( 7.68 sec) SiC-stress-pbe-nlcc.inp -1.846324E+01 OK ( 2.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-stress (156 of 227) done in 23.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.13 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.10 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.14 sec) wdimmc_nonscc.inp -4.10169797261567 OK ( 0.12 sec) epc_1.inp -4.07357205844602 OK ( 0.14 sec) epc_2.inp -4.07355023693330 OK ( 0.10 sec) epc_3.inp -4.10500910796087 OK ( 0.15 sec) epc_4.inp -4.07358020377115 OK ( 0.18 sec) fdeb_1.inp - OK ( 1.25 sec) fdeb_2.inp - OK ( 1.32 sec) fdeb_3.inp - OK ( 0.99 sec) fdeb_4.inp - OK ( 1.07 sec) fdeb_5.inp - OK ( 0.88 sec) fdeb_6.inp - OK ( 1.41 sec) fdeb_7.inp - OK ( 1.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/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_19-32-45/tests/QMMM/QS/regtest-4 (170 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-chi-1 (172 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Fist/regtest-14 (173 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117666934 OK ( 0.34 sec) h2o_ot_chol_diis_1.inp -17.13847256793131 OK ( 0.36 sec) h2o_ot_lwdn_1.inp -17.09607220195588 OK ( 0.36 sec) h2o_ot_lwdn_diis_1.inp -17.13832134599279 OK ( 0.48 sec) o2_ot_chol_1.inp -31.70785812512159 OK ( 0.44 sec) o2_ot_chol_diis_1.inp -31.82229826057908 OK ( 0.51 sec) o2_ot_lwdn_1.inp -31.70373819277021 OK ( 0.47 sec) o2_ot_lwdn_diis_1.inp -31.81621403028391 OK ( 0.56 sec) h2o_ot_precond_2.inp -15.99989407894977 OK ( 0.14 sec) h2o_ot_precond_3.inp -15.99989407894976 OK ( 0.14 sec) h2o_ot_precond_5.inp -15.99918948158305 OK ( 0.16 sec) h2o_ot_precond_6.inp -15.99918948158304 OK ( 0.17 sec) h2o_ot_precond_7.inp -15.97103079410610 OK ( 0.24 sec) h2o_ot_precond_8.inp -15.97103079410609 OK ( 0.17 sec) h2o_ot_precond_10.inp -16.03148125381918 OK ( 0.15 sec) h2o_ot_precond_11.inp -16.03148125381919 OK ( 0.17 sec) no_ot_precond_2.inp -24.42342773825242 OK ( 0.22 sec) no_ot_precond_3.inp -24.42342773825242 OK ( 0.20 sec) no_ot_precond_5.inp -24.52785846603323 OK ( 0.23 sec) no_ot_precond_6.inp -24.52785846603322 OK ( 0.31 sec) no_ot_precond_7.inp -24.50843741738434 OK ( 0.28 sec) no_ot_precond_8.inp -24.50843741738434 OK ( 0.29 sec) no_ot_precond_10.inp -24.51330398784122 OK ( 0.23 sec) no_ot_precond_11.inp -24.51330398784122 OK ( 0.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-ot-refine-2 (162 of 227) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Fist/regtest-10 (174 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.524137 OK ( 7.13 sec) H2-vib_tc.inp -5.75148845 OK ( 6.03 sec) H2O-2.inp -17.14619644954590 OK ( 0.76 sec) H2O-3.inp -17.14553123459408 OK ( 0.89 sec) H2O-4.inp -17.14677584574921 OK ( 0.98 sec) ZrO.inp -62.20520122489680 OK ( 0.57 sec) Ar-12.inp -21.04251999575907 OK ( 0.88 sec) Ar-13.inp -21.12624107439710 OK ( 0.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-gpw-2-1 (163 of 227) done in 22.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390000E+02 OK ( 20.76 sec) acid_water_meta.inp -79.84585655592804 OK ( 3.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-meta (160 of 227) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-ot-refine (175 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-cdft-1 (176 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976103 OK ( 5.00 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976103 OK ( 5.51 sec) Cu-H2-qmmm-image-2.inp -1.15440438006408 OK ( 5.23 sec) Cu-H2-qmmm-image-3.inp -1.11673069976121 OK ( 8.53 sec) Cu-H2-qmmm-image-4.inp -1.11520145054302 OK ( 1.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QMMM/QS/regtest-image (158 of 227) done in 28.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.24 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.28 sec) wdimmc_scc.inp -5.76659939309740 OK ( 0.24 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 0.29 sec) epc_1.inp -5.77019903377017 OK ( 0.34 sec) epc_2.inp -5.77017237051011 OK ( 0.23 sec) epc_3.inp -5.77019903377017 OK ( 0.32 sec) epc_4.inp -5.77021119370205 OK ( 0.30 sec) fdeb_1.inp - OK ( 1.18 sec) fdeb_2.inp - OK ( 1.30 sec) fdeb_3.inp - OK ( 1.22 sec) fdeb_4.inp - OK ( 1.59 sec) fdeb_5.inp - OK ( 1.16 sec) fdeb_6.inp - OK ( 1.56 sec) fdeb_7.inp - OK ( 1.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QMMM/xTB/regtest (166 of 227) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-mp2-1 (178 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QMMM/SE/regtest_2 (177 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260903 OK ( 3.60 sec) 2gly_IT-NEB-CV.inp -1.78745287506708 OK ( 5.06 sec) 2gly_IT-NEB-CV-res.inp -1.79824935420909 OK ( 2.07 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379295101996 OK ( 9.69 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84555465068246 OK ( 8.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/NEB/regtest-4 (159 of 227) done in 31.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.24 sec) pot_input.inp 0.427871243040E-01 OK ( 0.04 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.06 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.05 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.06 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.07 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.08 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.06 sec) gmax.inp -0.108299222629E+01 OK ( 0.12 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.14 sec) argon_muc.inp -0.417066334171E+00 OK ( 1.18 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 1.16 sec) argon.inp -0.211229963864E+00 OK ( 0.82 sec) argon_npt.inp -0.205974024480E+00 OK ( 0.85 sec) water_1.inp 0.374760458659E-02 OK ( 1.12 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.14 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.19 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.15 sec) water_2.inp 0.268336530288E-02 OK ( 1.01 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 1.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Fist/regtest-1-1 (171 of 227) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-gapw-2 (179 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612482546 OK ( 14.59 sec) H2O-02.inp -17.157097357547681 OK ( 15.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-mp2-2 (161 of 227) done in 31.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052094133 OK ( 2.88 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.30 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.08 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.08 sec) dftd2_t4.inp -0.02785607360072 OK ( 2.24 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.45 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.22 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.36 sec) dftd3src1.inp -0.02610167828267 OK ( 6.46 sec) dftd3src2.inp -0.01190472609911 OK ( 11.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-dft-vdw-corr-1 (164 of 227) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-md-lgvregion (181 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615057 OK ( 1.76 sec) HeH-cdft-secant.inp -2.43380161366957 OK ( 2.72 sec) HeH-cdft-broyden-bt1.inp -2.43247404298092 OK ( 4.28 sec) HeH-cdft-broyden-bt2.inp -2.43226496743106 OK ( 4.23 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270790310280 OK ( 2.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/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_19-32-45/tests/QMMM/QS/regtest-2-erf (180 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Fist/regtest-8 (183 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QMMM/QS/regtest-2-swave (182 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 0.84 sec) argon-nose.inp -0.169562375558E+00 OK ( 1.19 sec) argon-csvr.inp -0.170032262039E+00 OK ( 1.09 sec) argon-gle.inp -0.178882251343E+00 OK ( 1.11 sec) argon-gle_r.inp -0.170320310333E+00 OK ( 1.09 sec) water_mm3.inp 0.003534941656640 OK ( 0.01 sec) lamol.inp 0.734695738723E+00 OK ( 2.21 sec) imp_test_11.inp 0.804574647188983 OK ( 0.02 sec) imp_test_12.inp 0.804574647188983 OK ( 0.04 sec) imp_test_21.inp 0.804574647188983 OK ( 0.02 sec) imp_test_22.inp 0.804574647188983 OK ( 0.02 sec) opbend_test.inp 3.691532536434223 OK ( 0.04 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 ( 0.03 sec) 12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.03 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.01 sec) ignore.inp -0.911636536623E-06 OK ( 0.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Fist/regtest-14 (173 of 227) done in 16.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10962552566521 OK ( 20.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-gpw-9 (167 of 227) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-cdft-2 (184 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-almo-eda (185 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440731388 OK ( 2.35 sec) crys_per_qmmm_anal.inp -0.03306937241365 OK ( 2.37 sec) crys_per_qmmm_spln.inp -0.03306936676700 OK ( 2.21 sec) crys_per_qmmm_none.inp -0.08375440731412 OK ( 1.64 sec) acn-qmmm-re.inp -14.78512402428078 OK ( 0.73 sec) acn-conn-1.inp -291.98859623979678 OK ( 2.66 sec) wat_nacl.inp -16.691503876219251 OK ( 2.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QMMM/QS/regtest-4 (170 of 227) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Fist/regtest-gauss (186 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046728136 OK ( 2.53 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973525 OK ( 2.58 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475012 OK ( 7.71 sec) H2O-qmmm-hfx.inp -0.176043379385E+02 OK ( 7.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/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_19-32-45/tests/SE/regtest-3-3 (187 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668711 OK ( 1.87 sec) water-cdft-1.inp 7.980507208154 OK ( 0.41 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 ( 0.40 sec) water-cdft-5.inp 7.980507208154 OK ( 0.47 sec) water-cdft-6.inp 7.980507208154 OK ( 0.43 sec) water-cdft-9.inp 9.993315307080 OK ( 5.61 sec) water-cdft-7.inp 7.895327942825 OK ( 0.44 sec) water-cdft-8.inp 7.980463707323 OK ( 0.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-cdft-1 (176 of 227) done in 14.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.15 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.19 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.15 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.22 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.22 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.15 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 0.78 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 0.72 sec) nh3-meta-2.inp 0.646119453294E-02 OK ( 0.64 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 0.72 sec) nh3-meta-4.inp 0.152944525814E-01 OK ( 1.29 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 1.70 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 1.63 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.26 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 0.84 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 0.78 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 0.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Fist/regtest-10 (174 of 227) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-ot-1-vib (189 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 2.86 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 3.03 sec) O2-uks-chi-gpw-1.inp 0.102379E+03 OK ( 5.92 sec) O2-uks-chi-gpw-2.inp 0.102379E+03 OK ( 5.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/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_19-32-45/tests/QS/regtest-all-electron (190 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-epr-2 (188 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830622523 OK ( 0.96 sec) h2o_ot_refine_2.inp -17.09533893326596 OK ( 0.92 sec) h2o_ot_refine_diis_1.inp -17.16034285285234 OK ( 1.13 sec) h2o_ot_refine_diis_2.inp -17.13286784413786 OK ( 0.99 sec) o2_ot_refine_1.inp -31.50322326962441 OK ( 1.57 sec) o2_ot_refine_2.inp -31.29867256671145 OK ( 1.48 sec) o2_ot_refine_diis_1.inp -31.68975974949590 OK ( 1.77 sec) o2_ot_refine_diis_2.inp -31.26277230138733 OK ( 1.69 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 1.41 sec) o2_ot_refine_roks.inp -31.23722653728601 OK ( 1.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/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_19-32-45/tests/QS/regtest-hybrid-1 (191 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 0.82 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 0.90 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 0.83 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 0.73 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.58 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 0.82 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 0.75 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 0.83 sec) Si_tersoff_qmmm.inp -3418.06809308944548 OK ( 6.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QMMM/SE/regtest_2 (177 of 227) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/FARMING/regtest-1 (192 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/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 ( 0.02 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 ( 0.01 sec) g_d.p_d.inp 0.001676117356686 OK ( 0.01 sec) pcd.gcd.inp -0.210803365501400 OK ( 0.03 sec) pcd.pcd.inp -0.247802765044786 OK ( 0.01 sec) pc_.gcd.inp -0.186788602367862 OK ( 0.01 sec) pc_.gq_.inp -0.212546527552354 OK ( 0.01 sec) pc_.pcd.inp -0.190337985083343 OK ( 0.01 sec) pc_.pq_.inp -0.251871329336476 OK ( 0.01 sec) p_d.g_d.inp 0.001676117356686 OK ( 0.01 sec) p_d.p_d.inp 0.003912081049702 OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Fist/regtest-gauss (186 of 227) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/FE/regtest-1 (193 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130708 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329912 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208430418 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743675 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733718 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918724425 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301941 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786991166 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974590 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888606 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760649 OK ( 0.38 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635717047 OK ( 0.42 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153532482 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491836 OK ( 0.36 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954617378 OK ( 0.36 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259602524 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799581 OK ( 0.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QMMM/QS/regtest-2-swave (182 of 227) done in 13.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796691 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061196071 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560862245 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633920 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602230405 OK ( 0.36 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653664 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584684 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178599 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069126080 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474165067 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340555360 OK ( 0.42 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093563 OK ( 0.40 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456139047 OK ( 0.35 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773840 OK ( 0.36 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146546 OK ( 0.43 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718382166 OK ( 0.38 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_19-32-45/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_19-32-45/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235012367 OK ( 7.99 sec) Li.inp -7.442887463667666 OK ( 10.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-mp2-1 (178 of 227) done in 20.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994162 OK ( 1.52 sec) NO2-ROKS.inp -203.77833570926910 OK ( 3.20 sec) C-levelshift.inp -37.44694658478083 OK ( 1.66 sec) H2-pbe-restart-run.inp -0.60698327541571 OK ( 5.05 sec) H2-pbe-restart-rerun.inp -0.60698327541577 OK ( 1.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-gapw-2 (179 of 227) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-as (197 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350376127470 OK ( 1.40 sec) langevin_regions-2.inp -34.29677997265435 OK ( 1.43 sec) langevin_regions-3.inp -34.28350376127468 OK ( 1.49 sec) langevin_regions-4.inp -34.28727275621165 OK ( 1.41 sec) langevin_regions-5.inp -34.36743837328400 OK ( 2.08 sec) langevin_regions-6.inp -34.36335765695711 OK ( 2.19 sec) langevin_regions-7.inp -34.37404052082778 OK ( 2.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/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_19-32-45/tests/Fist/regtest-9 (194 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-rtp-1 (198 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Fist/regtest-11 (196 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-ot-refine-3 (195 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073641169 OK ( 12.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-almo-eda (185 of 227) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Fist/regtest-13 (199 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615058 OK ( 1.74 sec) He+-noconstraint.inp -2.05007934458371 OK ( 0.48 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.50 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.37 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.51 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.41 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.53 sec) HeH-cdft-9.inp -0.000000000000 OK ( 0.66 sec) HeH-cdft-5.inp 0.1451730892964 OK ( 1.01 sec) HeH-cdft-6.inp 0.1451730892964 OK ( 0.90 sec) HeH-cdft-7.inp 0.1451730892950 OK ( 0.90 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.37 sec) HeH-cdft-10.inp -0.000000000000 OK ( 0.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/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_19-32-45/tests/QS/regtest-nmr-3 (200 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/FARMING/regtest-1 farming-1.inp - OK ( 0.73 sec) farming-2.inp - OK ( 0.64 sec) farming-3.inp - OK ( 0.57 sec) farming-4.inp - OK ( 0.60 sec) farming-5.inp - OK ( 0.69 sec) farming-6.inp - OK ( 0.56 sec) farming-7.inp - OK ( 0.66 sec) farming-8.inp - OK ( 0.65 sec) farming-9.inp - OK ( 0.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/FARMING/regtest-1 (192 of 227) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/NEB/regtest-2 (201 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 3.29 sec) G87_2.inp -0.145433971013E+01 OK ( 3.35 sec) G96.inp -0.136974966200E+01 OK ( 3.49 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 3.17 sec) water.inp -0.217671791223E-04 OK ( 1.05 sec) water_vel.inp 0.326955141887E-03 OK ( 1.38 sec) water_2.inp 0.210987116850E-02 OK ( 1.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Fist/regtest-8 (183 of 227) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-cdft-3-1 (202 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 2.26 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 3.11 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 7.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-all-electron (190 of 227) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-mom-1 (203 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377880804 OK ( 2.25 sec) wfn_ex2.inp -636.12635360968227 OK ( 2.39 sec) wfn_ex3.inp -636.12635356503790 OK ( 2.59 sec) wfn_ex4.inp -636.12635359100977 OK ( 2.73 sec) H2O-4.inp -636.04298707439580 OK ( 3.88 sec) LiH.inp 1.045281E+01 OK ( 1.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/SE/regtest-3-3 (187 of 227) done in 18.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.30 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.29 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.25 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.31 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.32 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 ( 0.30 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.30 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.32 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.25 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.32 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.28 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Fist/regtest-11 (196 of 227) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-kind (205 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 7.60 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 2.40 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 3.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-epr-2 (188 of 227) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-pao-3 (206 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.51 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.32 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.31 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.48 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.47 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.42 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.49 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.35 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.29 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.34 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.30 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.30 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Fist/regtest-9 (194 of 227) done in 9.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715681653 OK ( 0.48 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715681653 OK ( 0.50 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200231909 OK ( 0.82 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200231907 OK ( 0.79 sec) h2o_ot_refine_3.inp -17.08884672062653 OK ( 0.30 sec) h2o_ot_refine_4.inp -17.11857283462035 OK ( 0.29 sec) o2_ot_refine_3.inp -31.60858514412411 OK ( 0.48 sec) o2_ot_refine_4.inp -31.58768162894826 OK ( 0.45 sec) h2o_ot_precond_1.inp -16.05766867320427 OK ( 0.17 sec) h2o_ot_precond_2.inp -16.06790080245652 OK ( 0.13 sec) h2o_ot_precond_3.inp -16.02559849773784 OK ( 0.22 sec) h2o_ot_precond_4.inp -15.85782186381704 OK ( 0.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/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_19-32-45/tests/optimize_input/regtest-1 (207 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/NEB/regtest-1 (204 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564988 OK ( 1.73 sec) H2plus-rtp-1.inp -0.52809706564988 OK ( 0.80 sec) H2-rtp.inp -0.90223968349591 OK ( 1.18 sec) H2-emd.inp -0.902240019418E+00 OK ( 1.32 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 1.05 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 1.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-rtp-1 (198 of 227) done in 10.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088572 OK ( 3.20 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104154 OK ( 2.99 sec) H2O-hybrid-pbe0.inp -76.31995335312665 OK ( 3.27 sec) H2O-hybrid-b3lyp.inp -76.37338940401852 OK ( 2.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-hybrid-1 (191 of 227) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-properties/resp (209 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-spin-spin-1 (208 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-nmr-2 (210 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.12 sec) driver.inp 0.1072347063760515E+03 OK ( 0.35 sec) driver-restart.inp 0.1076965059321603E+03 OK ( 0.73 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/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_19-32-45/tests/SE/regtest-3-1 (211 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-as h2o.inp -17.12434837099558 OK ( 2.04 sec) be.inp -14.49107600944465 OK ( 9.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/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_19-32-45/tests/Fist/regtest-field (212 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Fist/regtest-13 pc-222.inp -0.105177118522E+02 OK ( 7.32 sec) check_ex_14.inp 0.005020140884419 OK ( 0.07 sec) test_ex_14.inp 0.005020140884419 OK ( 0.07 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_19-32-45/tests/Fist/regtest-13 (199 of 227) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/FE/regtest-3 (213 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153457 OK ( 0.97 sec) He_pao_initguess_exp.inp -2.888972913350901 OK ( 0.58 sec) He_pao_initguess_fock.inp -2.888972913350901 OK ( 0.60 sec) He_pao_initguess_rotinv.inp -2.888972913350901 OK ( 0.66 sec) He_pao_initguess_gth.inp -2.888972913350901 OK ( 0.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/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_19-32-45/tests/QS/regtest-optbas (214 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 5.35 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 2.90 sec) no-gapw-nics.inp 0.165144E+05 OK ( 1.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-nmr-3 (200 of 227) done in 11.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/Fist/regtest-field efield.inp - OK ( 0.14 sec) dfield.inp - OK ( 0.10 sec) efield_md.inp 0.374760458659E-02 OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/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_19-32-45/tests/QS/regtest-linearscaling (215 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/SWARM/regtest-glbopt-1 (216 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555821 OK ( 0.40 sec) H-0.inp -0.319258384771667 OK ( 0.07 sec) H2-0.inp -0.993280881213762 OK ( 0.16 sec) H2.inp -0.037305167769230 OK ( 0.13 sec) H2O-MNDO.inp -12.913048351744976 OK ( 0.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/SE/regtest-3-1 (211 of 227) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.009948 OK ( 1.20 sec) H2O-VIB-MS-INT-2.inp 0.009948 OK ( 1.19 sec) vib-mixed.inp 2160.694012 OK ( 3.12 sec) dip-mixed.inp -17.248506334900569 OK ( 0.78 sec) vib-int-mixed.inp 2284.491113 OK ( 13.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/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_19-32-45/tests/TAMC/regtest (217 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS (218 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615057 OK ( 1.73 sec) HeH-cdft-state-1.inp 0.048406444561 OK ( 2.40 sec) HeH-cdft-state-2-reversed.inp -1.819391902440 OK ( 2.46 sec) HeH-mixed-cdft-reversed-1.inp 616.641603574317 OK ( 0.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-cdft-3-1 (202 of 227) done in 9.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775262 OK ( 1.27 sec) 2gly_CI-NEB.inp -0.18925537289845 OK ( 1.18 sec) 2gly_EB-NEB.inp 49.32408422891560 OK ( 1.33 sec) 2gly_IT-NEB.inp 0.38518828458658 OK ( 1.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/NEB/regtest-1 (204 of 227) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-polar (220 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/NEB/regtest-3 (219 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524416964 OK ( 0.87 sec) h2o_pbe_mom_s1.inp -16.95846444424902 OK ( 0.82 sec) h2o_pbe_mom_s2.inp -16.85959056542186 OK ( 0.85 sec) h2o_pbe_mom_s3.inp -16.81975343064440 OK ( 0.83 sec) h2o_pbe_t1.inp -16.96729857609426 OK ( 0.94 sec) h2o_pbe_mom_t2.inp -16.87080862223539 OK ( 0.80 sec) h2o_pbe_mom_t3.inp -16.82720533369756 OK ( 0.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-mom-1 (203 of 227) done in 9.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.66 sec) CH3OH_periodic.inp 2.456029 OK ( 0.46 sec) graphite.inp -1.073313 OK ( 1.43 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.45 sec) graphite_REPEAT.inp 0.006058 OK ( 1.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-properties/resp (209 of 227) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QMMM/QS/regtest-lrigpw (222 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604438 OK ( 1.39 sec) 2gly_DIIS-NEB.inp -2.62726002522033 OK ( 1.48 sec) 2gly_DIIS-SD-NEB.inp -0.92697352460280 OK ( 0.97 sec) 2gly_DIIS-SD-2.inp -1.06490775790863 OK ( 1.37 sec) 2gly_DIIS-DNEB.inp -1.91989337360325 OK ( 1.52 sec) 2gly_DIIS-SM.inp 1.75820641299428 OK ( 1.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/NEB/regtest-2 (201 of 227) done in 11.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 5.46 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 5.22 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 5.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/FE/regtest-1 (193 of 227) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/FE/regtest-2 (223 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-lsroks (221 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 0.87 sec) ch4-gapw-issc-2.inp 0.1124123675275536E+01 OK ( 1.04 sec) no-gapw-issc-1.inp 0.2411285287370002E+03 OK ( 1.04 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 0.41 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 0.83 sec) he-polar-1.inp 0.136258E+02 OK ( 0.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/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_19-32-45/tests/QS/regtest-fftw (224 of 227) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/ATOM/regtest-libxc (225 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 0.57 sec) w3-filter.inp -51.14051793380909 OK ( 0.98 sec) w3-filter-2.inp -78.30555080270770 OK ( 0.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-linearscaling (215 of 227) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-sto (226 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/ATOM/regtest-libxc C_tpss_libxc.inp -37.642908568791 OK ( 0.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/ATOM/regtest-libxc (225 of 227) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-dm-ls-scf-4 (227 of 227) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026095976 OK ( 1.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QMMM/QS/regtest-lrigpw (222 of 227) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 0.94 sec) 2gly_IT-NEB-res.inp 0.38518828458657 OK ( 0.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/NEB/regtest-3 (219 of 227) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-fftw H2-big-1.inp -28.149134409271142 OK ( 1.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-fftw (224 of 227) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845322 OK ( 1.16 sec) opt-1.inp -.46916008E+03 OK ( 3.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-optbas (214 of 227) done in 6.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.43 sec) LJ10_minhop_2.inp -0.28422124E-01 OK ( 0.26 sec) LJ10_mincrawl_1.inp -0.28422123E-01 OK ( 2.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/SWARM/regtest-glbopt-1 (216 of 227) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-lsroks O2.inp -31.43642997434281 OK ( 2.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-lsroks (221 of 227) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/TAMC/regtest dimer.inp -31.336010783047797 OK ( 4.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/TAMC/regtest (217 of 227) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 7.70 sec) he2_bug_disp.inp 0.144732E+03 OK ( 0.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-nmr-2 (210 of 227) done in 10.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 3.56 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 2.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/FE/regtest-3 (213 of 227) done in 8.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 3.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/FE/regtest-2 (223 of 227) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-sto H2O_t1.inp -75.65968909942782 OK ( 3.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-sto (226 of 227) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS C.inp -5.33863059845551 OK ( 6.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS (218 of 227) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846814 OK ( 2.19 sec) He2-cdft-diag-1.inp -4.526329437291809 OK ( 2.61 sec) He2-cdft-diag-2.inp -4.526329530761159 OK ( 2.63 sec) He2-mixed-cdft-diag-1.inp 444.493157682006 OK ( 1.79 sec) He2-mixed-cdft-diag-2.inp 0.120864933552 OK ( 2.01 sec) He2-mixed-cdft-diag-3.inp 444.493471275984 OK ( 1.74 sec) He2-mixed-cdft-diag-5.inp 444.493471275986 OK ( 1.98 sec) He2-mixed-cdft-diag-6.inp 34.273313989931 OK ( 1.80 sec) He2-mixed-cdft-diag-7.inp 535.869873289151 OK ( 1.86 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112475858 OK ( 2.33 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417625897 OK ( 2.33 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790118851 OK ( 1.91 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520414 OK ( 15.12 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492487 OK ( 13.30 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075428171 OK ( 17.41 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550178443 OK ( 15.17 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401465 OK ( 6.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-cdft-diag (144 of 227) done in 99.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705902110 OK ( 0.84 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705902113 OK ( 0.83 sec) H2O-dft-ls-PROOT3.inp -17.031737715849744 OK ( 0.62 sec) H2O-dft-ls-PROOT4.inp -17.031737702667691 OK ( 0.63 sec) H2O-dft-ls-PROOT5.inp -17.031737600341970 OK ( 0.58 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706145989 OK ( 0.58 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706145989 OK ( 0.61 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706145989 OK ( 0.56 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706145918 OK ( 0.56 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706152430 OK ( 0.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/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_19-32-45/tests/QS/regtest-polar h2o_LRraman.inp 0.00613 OK ( 0.45 sec) h2o_LRraman_noort.inp 0.02330 OK ( 3.58 sec) H2O_md_polar.inp 0.63549 OK ( 13.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-polar (220 of 227) done in 18.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-kind ch2o_1.inp -22.56644338703045 OK ( 0.69 sec) ch2o_2.inp -22.56644338703045 OK ( 0.67 sec) ch2o_3.inp -59.93603129436722 OK ( 0.70 sec) ch2o_4.inp -59.93603129436722 OK ( 0.68 sec) ch2o_5.inp -22.56644338703045 OK ( 0.64 sec) ch2o_6.inp -59.93603129436722 OK ( 0.63 sec) ch2o_7.inp -22.56644338703045 OK ( 0.67 sec) ch2o_8.inp -22.56644338703045 OK ( 0.62 sec) ch2o_9.inp -22.56644338703044 OK ( 0.62 sec) H2_upf.inp -1.13501863684888 OK ( 6.10 sec) H2O_upf.inp -17.11482669683231 OK ( 8.27 sec) CH2O_upf.inp -22.74202838458232 OK ( 10.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/tests/QS/regtest-kind (205 of 227) done in 34.00 sec -------------------------------------------------------------------------- xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/xTB/regtest-2/HF-field-gopt.inp.out : Total energy: : ref = -5.660071543833 new = -5.66007154707047 relative error : 5.71983909e-10 > numerical tolerance = 5e-10 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-32-45 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=95.47, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=33.6598, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=27.3246, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=17.0225, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=9.925, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=4.882, 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; 19min Status: FAILED -------------------------------------------------------------------------- Regtest took 1162.00 seconds. -------------------------------------------------------------------------- Fri Jun 14 19:52:06 UTC 2019 *************************** testing ended ******************************** EndDate: 2019-06-14 19:52:06+00:00