StartDate: 2019-08-23 19:02:09+00:00 CpuId: 32x Intel Core i7-5000 Extreme Edition (Haswell R2) / Xeon E5-x600 / Xeon E5-4800 / Xeon E5-8800 v3 (Haswell-EP), 22nm CommitSHA: f82b7a745af0562958c234aa647964555df24d59 CommitTime: 2019-08-23 20:34:14 +0200 CommitAuthor: rybkinjr CommitSubject: copyright banner has been risen high Trying to pull image cp2k-toolchain-gcc8... success :-) Trying to pull image cp2k-gcc8... success :-) #################### Running Image cp2k-gcc8 #################### ========== Fetching Git Commit ========== From https://github.com/cp2k/cp2k * branch master -> FETCH_HEAD 5ffd82a..f82b7a7 master -> origin/master HEAD is now at f82b7a7 copyright banner has been risen high CommitSHA: f82b7a745af0562958c234aa647964555df24d59 CommitTime: 2019-08-23 20:34:14 +0200 CommitAuthor: rybkinjr CommitSubject: copyright banner has been risen high ========== 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 Aug 23 19:02:57 UTC 2019 configuration: local-ssmp regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57 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 = 400 leakcheck = NO doretest = no nobuild = build quick = quick noreset = reset shard = 1 / 1 skiptest = noskiptest do_unit_test = yes farming = no maxbuildtasks = 32 --------------------------- GIT ------------------------------------------ CommitSHA: f82b7a745af0562958c234aa647964555df24d59 Commmit SHA of submodule in exts/dbcsr: ca9ef40f17110ead1e1e886ae4cf634b42d85d11 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: 2019-08-23 20:34:14 +0200 CommitAuthor: rybkinjr CommitAuthorEmail: rybkinjr@gmail.com CommitSubject: copyright banner has been risen high --------------------------- 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__LIBXC -D__SPGLIB # 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'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.13/include' -I/opt/cp2k-toolchain/install/spglib-1.12.2/include $(DFLAGS) FCFLAGS = -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I'/usr/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.13/include' -I/opt/cp2k-toolchain/install/spglib-1.12.2/include $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) # LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -L'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/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-1.13/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.13/lib' -L'/opt/cp2k-toolchain/install/spglib-1.12.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.12.2/lib' LIBS = -lsymspg -lxsmmf -lxsmm -ldl -lpthread -lxcf03 -lxc -lint2 -lfftw3 -lfftw3_omp -lopenblas -lstdc++ # FYPPFLAGS = -n --line-marker-format=gfortran5 -------------------------- Build-Tools ----------------------------------- =========== FC (ssmp) =========== gfortran --version GNU Fortran (Ubuntu 8.3.0-6ubuntu1~18.04.1) 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 8.3.0-6ubuntu1~18.04.1) 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-rc3 (2019-07-08) ---------------------------- 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-2019-08-23_19-02-57/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 (0x00007ffdbe586000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.12.2/lib/libsymspg.so.1 (0x00007fe254b9f000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007fe25499b000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007fe25477c000) libfftw3.so.3 => /usr/lib/x86_64-linux-gnu/libfftw3.so.3 (0x00007fe25437a000) libfftw3_omp.so.3 => /usr/lib/x86_64-linux-gnu/libfftw3_omp.so.3 (0x00007fe254173000) libopenblas.so.0 => /usr/lib/x86_64-linux-gnu/libopenblas.so.0 (0x00007fe251ecd000) libstdc++.so.6 => /usr/lib/x86_64-linux-gnu/libstdc++.so.6 (0x00007fe251b44000) libgfortran.so.5 => /usr/lib/x86_64-linux-gnu/libgfortran.so.5 (0x00007fe2516cb000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007fe25132d000) libgomp.so.1 => /usr/lib/x86_64-linux-gnu/libgomp.so.1 (0x00007fe2510fe000) libgcc_s.so.1 => /lib/x86_64-linux-gnu/libgcc_s.so.1 (0x00007fe250ee6000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007fe250af5000) /lib64/ld-linux-x86-64.so.2 (0x00007fe258b86000) libgfortran.so.4 => /usr/lib/x86_64-linux-gnu/libgfortran.so.4 (0x00007fe250716000) libquadmath.so.0 => /usr/lib/x86_64-linux-gnu/libquadmath.so.0 (0x00007fe2504d6000) -------------------------------------------------------------------------- Copying tests into working directory ... Inside Docker, using normal copy ... done! CP2K supports: cp2kflags: omp libint fftw3 libxc xsmm spglib 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 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-2019-08-23_19-02-57/test/UNIT/libcp2k_unittest (1 of 230) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-negf (2 of 230) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-negf-fft (3 of 230) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-ri-rpa-axk (4 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/UNIT/libcp2k_unittest (1 of 230) done in 1.00 sec Missing file TEST_FILES_RESET in QS/regtest-ri-rpa-rse ? Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-ri-rpa-rse (5 of 230) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-cdft-hirshfeld (6 of 230) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/xTB/regtest-1 (7 of 230) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/xTB/regtest-3 (9 of 230) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/xTB/regtest-2 (8 of 230) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/xTB/regtest-4 (10 of 230) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/xTB/regtest-5 (11 of 230) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-almo-strong (12 of 230) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-cdft-5 (13 of 230) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-mp2-grad (16 of 230) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Pimd/regtest-1 (14 of 230) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-kp-2 (17 of 230) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Pimd/regtest-2 (15 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615058 OK ( 1.43 sec) He+-noconstraint.inp -2.05007934458371 OK ( 0.43 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.65 sec) HeH-cdft-1.inp 1.135281644087 OK ( 0.51 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.75 sec) HeH-cdft-3.inp 1.197176163429 OK ( 0.71 sec) HeH-cdft-4.inp 1.567706385954 OK ( 0.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-cdft-hirshfeld (6 of 230) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-pao-2 (18 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.770179828237739 OK ( 12.49 sec) Cubic_RPA_RSE_H2.inp -3.265455671390323 OK ( 2.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-ri-rpa-rse (5 of 230) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-tddfpt-2 (19 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327563711 OK ( 1.42 sec) H2O-32-xtb-ls-2.inp -46.150675466684653 OK ( 0.65 sec) H2O-32-xtb-ls-3.inp -92.315985245115925 OK ( 0.67 sec) H2O-32-xtb-ls-4.inp -92.315984055511109 OK ( 0.68 sec) H2O-32-xtb-ls-5.inp -92.315984901303835 OK ( 0.80 sec) H2O-32-xtb-ls-6.inp -92.315984055511123 OK ( 0.70 sec) H2O-32-xtb-ls-7.inp -92.315984880742988 OK ( 0.88 sec) H2O-32-xtb-ls-8.inp -92.315984904027999 OK ( 0.81 sec) H2O-xtb-tc2-1.inp -92.315984177976077 OK ( 0.76 sec) H2O-xtb-tc2-2.inp -92.315984177974826 OK ( 1.07 sec) H2O-32-xtb-trs4.inp -46.150675498716275 OK ( 0.34 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498716296 OK ( 0.52 sec) h2o_vib.inp 1465.675518 OK ( 2.89 sec) tmol.inp -41.908538858132445 OK ( 1.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/xTB/regtest-4 (10 of 230) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-p-efield (20 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102482 OK ( 0.81 sec) He2H-cdft-state-1a.inp 1.594524947120 OK ( 2.31 sec) He2H-cdft-state-1b.inp 0.515235783268 OK ( 4.54 sec) He2H-cdft-state-2a.inp 1.994632273708 OK ( 3.86 sec) He2H-cdft-state-2b.inp 1.852668458858 OK ( 1.70 sec) He2H-mixed-cdft-1.inp -6.84813719575258 OK ( 2.07 sec) He2H-mixed-cdft-2.inp -7.90368523814337 OK ( 1.64 sec) He2H-mixed-cdft-3.inp -5.78009324695220 OK ( 1.27 sec) He2H-mixed-cdft-4.inp -6.73674733835026 OK ( 7.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-cdft-5 (13 of 230) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-mp2-stress (21 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-almo-strong atomic-water.inp -33.939454719891785 OK ( 10.07 sec) bn.inp -50.599959228858147 OK ( 9.96 sec) BNH2-sheet.inp -13.641848381243715 OK ( 13.29 sec) FH-chain.strong.inp -98.638850796080717 OK ( 2.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-almo-strong (12 of 230) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-ri-rpa (22 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.244989274618625 OK ( 46.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-ri-rpa-axk (4 of 230) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-kg (23 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/xTB/regtest-3 NdF3.inp -16.30904020314353 OK ( 0.15 sec) h2o_rtp.inp -5.76549019125162 OK ( 6.16 sec) h2o_emd.inp -5.76683221361977 OK ( 3.69 sec) si8_wan.inp -14.36403406798008 OK ( 2.03 sec) si_kp.inp -14.75266668089124 OK ( 5.67 sec) tmol.inp -41.90853885813244 OK ( 1.18 sec) ch2o.inp -7.84456570305607 OK ( 0.33 sec) ch2o_print.inp -7.84456570305607 OK ( 0.42 sec) ch2o_cube.inp -7.84456570305607 OK ( 1.20 sec) ch2o_dens.inp -7.84456570305608 OK ( 1.99 sec) ch2o_loc.inp -13.55045387785767 OK ( 1.41 sec) ch2o_mos.inp -7.84456570305607 OK ( 0.92 sec) si_print.inp -14.75266668088235 OK ( 4.75 sec) si_band.inp -14.75266668088235 OK ( 3.89 sec) H2O-geo-pdos.inp -5.76984102059289 OK ( 0.33 sec) graphite-stm.inp -7.91352193418522 OK ( 6.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/xTB/regtest-3 (9 of 230) done in 48.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010512329 OK ( 0.71 sec) H2O-field-gopt-lsd.inp -5.76960970105321 OK ( 2.84 sec) H2O-field.inp - OK ( 7.29 sec) H2O-field-lsd.inp -5.76948986139990 OK ( 1.01 sec) HF-field.inp -5.62817044142932 OK ( 1.66 sec) HF-field-gopt.inp -5.66007154707047 OK ( 0.70 sec) HF-field-debug.inp - OK ( 11.66 sec) HF-dfilter-debug.inp - OK ( 5.91 sec) HF-dfield-gopt.inp -5.66113975858255 OK ( 2.66 sec) HF-dfield.inp -5.66099020967573 OK ( 0.90 sec) HF-dfield-debug.inp - OK ( 6.07 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.20 sec) HF-loc-field-gopt.inp -5.66976248351875 OK ( 1.11 sec) HF-loc-field-debug.inp - OK ( 1.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/xTB/regtest-2 (8 of 230) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-gpw-8 (25 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-negf li_chain.inp - OK ( 52.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-negf (2 of 230) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-gpw-2-3 (26 of 230) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-gpw-4 (24 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 61.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-negf-fft (3 of 230) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-sccs-3 (27 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071196 OK ( 36.02 sec) ice.inp -46.31849039679944 OK ( 13.01 sec) ice2.inp -46.30633640977951 OK ( 35.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/xTB/regtest-5 (11 of 230) done in 87.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665379895255 OK ( 13.38 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667238890011 OK ( 16.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-sccs-3 (27 of 230) done in 32.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 0.74 sec) ch2o_geo.inp -7.84652942485170 OK ( 0.25 sec) ch2o_lsd.inp -7.19650182424155 OK ( 1.99 sec) ch2o_smear.inp -7.19650182424155 OK ( 1.83 sec) tmol.inp -41.90853885813244 OK ( 1.02 sec) h2.inp -1.03458111733093 OK ( 0.54 sec) h2o-md.inp -185.14802701318180 OK ( 14.78 sec) h2o_str.inp -5.76547341028092 OK ( 5.10 sec) h2o-atprop.inp -185.16704903931225 OK ( 16.45 sec) h2o-atprop0.inp -187.45499307089048 OK ( 1.90 sec) si_geo.inp -14.55678348854958 OK ( 2.62 sec) si_kp.inp -14.75431646498811 OK ( 40.62 sec) h2o_dimer.inp -11.54506384130837 OK ( 1.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/xTB/regtest-1 (7 of 230) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-hfx-2 (30 of 230) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-gpw-5 (28 of 230) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-hfx (29 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759380188 OK ( 1.29 sec) H2O-sl.inp -16.68704759380181 OK ( 2.16 sec) H2O-lsd-c.inp -16.68704759380188 OK ( 1.42 sec) H2O-lsd-sl.inp -16.68704759380182 OK ( 1.97 sec) H2O-lsd-c_ic.inp -16.68704759380189 OK ( 1.79 sec) H2O-lsd-sl_ic.inp -16.68704759380181 OK ( 2.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-hfx-2 (30 of 230) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-7-1 (31 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420861217 OK ( 2.79 sec) H2O-field-gopt-lsd.inp -16.84348812830030 OK ( 6.15 sec) H2O-field.inp -15.90320150373293 OK ( 0.69 sec) H2O-field-lsd.inp -15.92914916395193 OK ( 1.75 sec) HF-field.inp -24.70767796237115 OK ( 4.98 sec) HF-field-gopt.inp -24.70292863028894 OK ( 13.06 sec) HF-field-debug.inp - OK ( 24.49 sec) HF-dfilter-debug.inp - OK ( 15.34 sec) HF-dfield-gopt.inp -24.70417205608725 OK ( 9.88 sec) HF-dfield.inp -24.70404339826406 OK ( 5.02 sec) HF-dfield-debug.inp - OK ( 22.89 sec) HF-loc-field.inp -24.70412191165739 OK ( 5.81 sec) HF-loc-field-gopt.inp -24.72100063320897 OK ( 15.38 sec) HF-loc-field-debug.inp - OK ( 13.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-p-efield (20 of 230) done in 147.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-mom-2 (32 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28412117 OK ( 0.77 sec) si8_broy_stm.inp -30.92831595105483 OK ( 3.35 sec) si8_broy_wc.inp 1902.3458058625 OK ( 3.12 sec) si8_broy_wc_crazy.inp 149.4750128521 OK ( 2.92 sec) si8_broy_wc_crazy_ene.inp 154.1072048902 OK ( 3.16 sec) si8_broy_dav_t300.inp -30.97124289404218 OK ( 3.30 sec) si8_broy_dav_t300_r.inp -31.06536104799893 OK ( 4.82 sec) si8_broy_dav_t5000_r.inp -31.15851463843821 OK ( 3.40 sec) si8_broy_dav_t300_lsd.inp -30.97300207092909 OK ( 6.21 sec) si8_broy_std_md.inp -31.06548770704140 OK ( 8.27 sec) si8_broy_dav_md.inp -31.07283550679404 OK ( 8.23 sec) si8_broy_davsparse_md.inp -31.06607603272769 OK ( 7.63 sec) si8_broy_ch.inp -30.95911274380950 OK ( 5.99 sec) mao_1.inp -34.30168601782066 OK ( 12.87 sec) mao_2.inp -34.30168601782064 OK ( 12.38 sec) mao_3.inp -34.30168601782059 OK ( 11.79 sec) mao_4.inp -16.76483187199754 OK ( 12.71 sec) mao_5.inp -17.15424637319674 OK ( 3.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-gpw-8 (25 of 230) done in 122.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-gw (33 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764182 OK ( 4.18 sec) hcn_ts_r.inp 0.0841824039 OK ( 3.89 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 5.08 sec) hcn_ts_fix_e.inp -0.0641025139 OK ( 10.13 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 9.24 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 7.36 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 8.11 sec) hcn_md.inp -16.50121471893115 OK ( 5.15 sec) hcn_meta_coord.inp -16.65113632018289 OK ( 6.07 sec) hcn_meta_chaincoord.inp -16.64019903523815 OK ( 6.14 sec) hcn_meta_chaincoord_kind.inp -16.64019903523826 OK ( 5.95 sec) H2O_meta_pop.inp -17.15519747689550 OK ( 5.95 sec) H2O_meta_langevin.inp -17.16840580098778 OK ( 6.98 sec) Au13ico_mtd.inp -433.32355790138485 OK ( 10.57 sec) Au12_rmsd_AB_mtd.inp -397.79481882164333 OK ( 7.92 sec) Au12_rmsd_A_mtd.inp -397.77606915976827 OK ( 7.78 sec) H2O-tpss_lsd.inp -34.34058398102033 OK ( 5.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-gpw-2-3 (26 of 230) done in 123.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-rel (34 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812326309 OK ( 1.73 sec) H2O_pao_exp.inp -17.202700832965434 OK ( 8.22 sec) H2O_pao_fock.inp -17.202700809205826 OK ( 16.24 sec) H2O_pao_rotinv.inp -17.202692125269767 OK ( 42.02 sec) H2O_pao_eq_prim.inp -17.202700829851942 OK ( 1.10 sec) H2O_pao_gth.inp -17.202684748184822 OK ( 17.84 sec) H2O_pao_exp_cluster.inp -17.202700830164304 OK ( 0.97 sec) H2O_pao_exp_cluster_sp.inp -17.202702123059723 OK ( 0.80 sec) H2O_pao_exp_sp.inp -17.202700462429878 OK ( 0.79 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 17.80 sec) H2O_pao_exp_hybrid.inp -17.202700830084282 OK ( 3.48 sec) H2O_pao_fock_hybrid.inp -17.202700806798738 OK ( 5.82 sec) H2O_pao_rotinv_hybrid.inp -17.202694081266067 OK ( 14.60 sec) H2O_pao_gth_hybrid.inp -17.202681595944732 OK ( 2.22 sec) H2O_ref2.inp -17.202822380853693 OK ( 1.96 sec) H2O_pao_rotinv_restart.inp -17.202811345541480 OK ( 1.75 sec) H2O_pao_check_grad.inp - OK ( 9.17 sec) H2O_pao_mixing.inp -17.204697953022400 OK ( 12.24 sec) H2O_pao_minimal.inp -17.140031230468161 OK ( 1.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-pao-2 (18 of 230) done in 168.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-admm-qps (35 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300646946 OK ( 3.09 sec) si8_kerker.inp -31.15224294850920 OK ( 3.13 sec) si8_pulay.inp -31.16058546016092 OK ( 3.20 sec) si8_broy.inp -31.14863007616838 OK ( 3.02 sec) si8_pulay_md.inp -31.16148751725106 OK ( 12.50 sec) si8_pulay_skip.inp -31.16145405088853 OK ( 5.49 sec) si8_pulay_reduce.inp -31.16058546016065 OK ( 3.25 sec) si8_pulay_restore.inp -31.16058546016110 OK ( 3.06 sec) si8_pulay_inverse.inp -31.16058546016179 OK ( 3.24 sec) si8_pulay_inv_dbcsr.inp -31.16058546015855 OK ( 3.30 sec) si8_pulay_off.inp -33.01431207828650 OK ( 3.10 sec) si8_pmix_nosmear_mocubes.inp -31.18760296982243 OK ( 3.10 sec) si8_pulay_mocubes.inp -31.16058546016070 OK ( 3.45 sec) si7c_kerker_test4.inp -32.89092890918083 OK ( 3.59 sec) si7c_kerker_test4_nopmix.inp -32.96309487108208 OK ( 3.96 sec) si7c_pulay_gapw.inp -32.83710556023741 OK ( 5.22 sec) si7c_broy_gapw.inp -32.76991775855257 OK ( 5.45 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474205777 OK ( 6.88 sec) si7c_broy_gapw_a04_restart.inp -32.70494373736452 OK ( 1.55 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168871442 OK ( 6.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-gpw-5 (28 of 230) done in 94.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-sccs-1 (36 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-mp2-stress H2O_stress_an.inp -8.33764699E-01 OK ( 29.60 sec) H2O_stress_numdiag_mme.inp -3.41719546E+00 OK ( 28.02 sec) H2_stress_num.inp -5.60041147E-01 OK ( 31.21 sec) H2_stress_num_mme.inp -5.49509926E-01 OK ( 44.15 sec) CH3_stress_an.inp 4.93405066E-01 OK ( 28.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-mp2-stress (21 of 230) done in 164.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-kp-1 (37 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -17.082601806655070 OK ( 17.20 sec) H2O_grad_gpw.inp -17.082584774440068 OK ( 29.16 sec) H2_H2_no_freeHFX.inp -2.307711033963851 OK ( 8.31 sec) O2_dyn.inp -31.653804574525587 OK ( 30.73 sec) O2_dyn_mme.inp 0.62545274 OK ( 31.23 sec) CH3_dyn_screen.inp -7.038303676988926 OK ( 31.87 sec) MOM_MP2_geoopt.inp -16.803428369347163 OK ( 32.34 sec) H2O_MD_mme.inp -17.056807611794621 OK ( 14.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-mp2-grad (16 of 230) done in 199.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-kp-3 (38 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535885578 OK ( 1.24 sec) H2O-6.inp -17.14603641576940 OK ( 0.64 sec) H2-geo-1.inp -0.58531808517884 OK ( 0.59 sec) H2-geo-2.inp -1.12365243716354 OK ( 2.24 sec) H2-geo-3.inp -1.12364549811055 OK ( 1.96 sec) H2-geo-4.inp -1.09108573590438 OK ( 6.35 sec) H2-geo-5.inp -1.15154865141618 OK ( 15.60 sec) Cu.inp -64.51883502592329 OK ( 0.82 sec) H2O-debug-1.inp -8.12084591824419 OK ( 1.85 sec) H2O-debug-2.inp -16.00183627256370 OK ( 1.00 sec) H2O-debug-3.inp -15.74262975087414 OK ( 0.73 sec) H2O-debug-4.inp -15.74262975087415 OK ( 0.79 sec) C2H4-meta.inp -14.34735860769280 OK ( 1.07 sec) test-pdb.inp -115.77996962493080 OK ( 2.93 sec) H2O+SC.inp - OK ( 2.20 sec) spin_restraint.inp -4.63868802467947 OK ( 3.02 sec) H2O-meta_g.inp -17.16168353864566 OK ( 4.65 sec) H2O-meta_hydro.inp -77.65379785725401 OK ( 4.01 sec) H2O-7.inp -17.14737299477587 OK ( 1.59 sec) H2O_wavelet_free.inp -16.59417144697736 OK ( 1.31 sec) H2O_wavelet_free2.inp -16.58217277102577 OK ( 1.34 sec) H2O_wavelet_XZ.inp -16.58705134777258 OK ( 1.49 sec) NO2-EFG-1.inp 0.2895206349787021E+00 OK ( 1.25 sec) H2O-8.inp -16.99998002341024 OK ( 1.46 sec) H2O-9.inp -17.16151288983610 OK ( 6.62 sec) H.inp -0.40345508311902 OK ( 0.92 sec) basis_none_1.inp -17.10569678703690 OK ( 14.13 sec) basis_none_2.inp -17.11076726662851 OK ( 10.35 sec) cell-1.inp -21.0495583581 OK ( 1.12 sec) cell-2.inp -21.0496558677 OK ( 1.01 sec) He3_multi_ddapc.inp -7.33496693769799 OK ( 1.47 sec) N.inp -9.66927782045851 OK ( 0.62 sec) N_notfixedMM.inp -9.66080047890003 OK ( 0.59 sec) h2o-otdiag.inp -17.09951347001497 OK ( 2.35 sec) h2o-diag.inp -16.10105776220370 OK ( 0.49 sec) h2o-diag-sub.inp -17.10796281400148 OK ( 0.97 sec) h2o-otdiag-lsd.inp -12.43939517292107 OK ( 2.35 sec) H2O-extpot.inp -17.140002715561543 OK ( 4.98 sec) H-extpot.inp 0.367583149161544 OK ( 2.32 sec) H2O-analytic_vee.inp -17.165089831978865 OK ( 7.58 sec) H2O-read_cube.inp -17.165069594465518 OK ( 2.96 sec) 2H2O_meta_welltemp.inp -34.16302155141466 OK ( 2.79 sec) ND3_meta_welltemp.inp -11.80921591725916 OK ( 1.64 sec) H2O-gapw.inp -17.13880431623738 OK ( 1.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-gpw-4 (24 of 230) done in 143.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-slab (39 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.85331 OK ( 29.98 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21231 OK ( 29.01 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.90427 OK ( 35.39 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.18879 OK ( 29.23 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87158 OK ( 29.82 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.87076 OK ( 22.00 sec) no_pbe_uks_d_tddfpt.inp 0.27364 OK ( 16.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-tddfpt-2 (19 of 230) done in 196.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/ATOM/regtest-pseudo (40 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-kg H2_MD.inp -3.154884996305844 OK ( 12.85 sec) H2_MD-2.inp -3.154887184708196 OK ( 11.91 sec) H2_MD-3.inp -2.128219667685902 OK ( 7.96 sec) H2-libxc.inp -3.045352311648389 OK ( 0.79 sec) H2-libxc-ot.inp -3.045352311439548 OK ( 3.94 sec) H2-libxc-diag.inp -3.045352311652288 OK ( 1.47 sec) geo-phase-1.inp -2.229629926923677 OK ( 17.00 sec) geo-phase-2.inp - OK ( 0.16 sec) H2_KG-1.inp -3.085715086489011 OK ( 1.13 sec) H2_KG-2.inp -3.226998415805385 OK ( 3.53 sec) H2_H2O-xcLC.inp -18.143825547885861 OK ( 1.25 sec) H2_H2O-xcLLP.inp -18.143534964747055 OK ( 1.27 sec) H2_H2O-xcPW86.inp -18.143043340247036 OK ( 1.23 sec) H2_H2O-xcPW91.inp -18.142668216945410 OK ( 1.09 sec) H2_H2O-xcT92.inp -18.143724634599991 OK ( 0.98 sec) H2_H2O-xcLLP_ec.inp -18.1323810074 OK ( 1.17 sec) H2_H2O_ks.inp -18.130229622911159 OK ( 1.73 sec) H2_H2O_lsks.inp -18.130225854904950 OK ( 1.66 sec) H2_H2O_ec.inp -18.4641086282 OK ( 2.96 sec) H2_H2O_ecprim.inp -18.4071025433 OK ( 2.48 sec) 2H2O_ecmao.inp -34.0838901711 OK ( 11.45 sec) 2H2O_ecmao2.inp -34.5024586833 OK ( 55.51 sec) H2-none.inp -3.359680167551321 OK ( 2.19 sec) H2_H2O-vdW.inp -18.149003390914366 OK ( 1.08 sec) H2_H2O-lri.inp 0.00011458 OK ( 5.87 sec) H2_H2O-kglri.inp -18.315743001893861 OK ( 5.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-kg (23 of 230) done in 169.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/DFTB/regtest-scc (41 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913258755 OK ( 13.62 sec) H2O_sccs_td_cd5_fg.inp -17.23638536454364 OK ( 15.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-sccs-1 (36 of 230) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/DFTB/regtest-scc-2 (42 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 41.69 sec) Ar_2.inp -1055.79170847236082 OK ( 3.55 sec) Ar_3.inp -1055.30526447111106 OK ( 2.76 sec) Al_1_4.inp -8.27931596226319 OK ( 23.80 sec) H_sym.inp - OK ( 1.55 sec) cc1.inp -45.64761389790396 OK ( 27.27 sec) cc2.inp -46.03625569798459 OK ( 29.78 sec) C_bs.inp -11.26359819449280 OK ( 2.08 sec) C_band1.inp -45.08915810859661 OK ( 9.82 sec) C_band2.inp -45.08915810859659 OK ( 9.21 sec) C_band3.inp -45.08903830930056 OK ( 11.29 sec) ccn1.inp 12.8455 OK ( 7.66 sec) ccn2.inp 12.8456 OK ( 13.31 sec) ccn3.inp 3.7586 OK ( 3.77 sec) ccn4.inp 3.7586 OK ( 6.93 sec) cc2_lri.inp -55.63725191559011 OK ( 18.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-kp-2 (17 of 230) done in 219.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-gpw-3 (43 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-kp-3 cc1.inp -45.38964266770498 OK ( 29.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-kp-3 (38 of 230) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-ot (44 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089177 OK ( 2.23 sec) H2O-hfx-2.inp -75.88215405089174 OK ( 1.96 sec) H2O-hfx-3.inp -75.90339016479481 OK ( 1.97 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 6.69 sec) CH-hfx-md-2.inp -0.382647034598E+02 OK ( 7.24 sec) H2O_pw.inp -3.7204188635 OK ( 4.29 sec) 4H2O-disk.inp -301.75610704461292 OK ( 6.20 sec) 4H2O-mix-disk-ram.inp -301.75610704462116 OK ( 6.86 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704460900 OK ( 16.35 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 17.62 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 10.56 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 10.78 sec) H2O-hfx-atprop.inp -16.95511512921174 OK ( 2.43 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 11.71 sec) H2O-hfx-ls-rtp.inp -16.83980778496522 OK ( 5.59 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496523 OK ( 5.20 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 9.42 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 13.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-hfx (29 of 230) done in 147.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 1.91 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 2.13 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 2.02 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 3.26 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 3.25 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 2.34 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 2.73 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 2.48 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.17 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.59 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.32 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 0.93 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.21 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 0.99 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 0.99 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 0.93 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 2.29 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 2.19 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 2.38 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 2.24 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 2.43 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 2.33 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 3.37 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 2.24 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 2.11 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 2.35 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 1.92 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 2.00 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 2.35 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 2.45 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 2.52 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 2.38 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 2.26 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 2.33 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 2.34 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 5.08 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 5.03 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 5.47 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 5.84 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 3.82 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 9.33 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 3.56 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 3.63 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 1.12 sec) UO2-4x4x4-core-shell-debug.inp 0.0000133300 OK ( 2.16 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 1.24 sec) UO2-4x4x4-autofit.inp -948.240950200269708 OK ( 1.42 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.20 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.33 sec) UO2-2x2x2-coord-0.inp -77.461096471996456 OK ( 0.22 sec) UO2-2x2x2-coord-1.inp -77.461096471996441 OK ( 0.18 sec) UO2-2x2x2-coord-2.inp -77.461096471996385 OK ( 0.17 sec) UO2-2x2x2-coord-3.inp -77.461096471996385 OK ( 0.18 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482420373 OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-7-1 (31 of 230) done in 137.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-ps-implicit-2-1 (46 of 230) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-gpw-1 (45 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190631E-003 OK ( 43.56 sec) water-micro-helium-therminit.inp 1.0713749938279322E-003 OK ( 44.91 sec) w512_pint_nose.inp 9.5780711530210016 OK ( 2.67 sec) w512_pint_gle.inp -3.5646497002021875 OK ( 3.67 sec) w512_pint_pile.inp 3.1079980573534360 OK ( 5.51 sec) w512_pint_piglet.inp 218.99114652708676 OK ( 33.38 sec) w512_pint_qtb_fp0.inp 3.1097152626530469 OK ( 6.15 sec) w512_pint_qtb_fp1.inp 3.1102704018037262 OK ( 6.42 sec) w512_pint_qtb_fp1-1.restart 8.5170440538052148 OK ( 6.69 sec) centroid_velocity_init.inp 0.32999751991202314 OK ( 0.61 sec) he32_density.inp -6.8432379611996024E-005 OK ( 10.90 sec) he32_only_worm.inp -7.4218580526706106E-005 OK ( 28.32 sec) he32_only_worm_restart.inp -7.4132839644739615E-005 OK ( 10.98 sec) water-in-helium-worm.inp -4.2313594800857311E-004 OK ( 27.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Pimd/regtest-2 (15 of 230) done in 251.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-rtp-3 (47 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.160124539933808 OK ( 21.28 sec) RI_RPA_H2O_overlap_metric.inp -17.159915456243386 OK ( 20.61 sec) RI_RPA_CH3.inp -7.416548172701909 OK ( 26.58 sec) RI_RPA_H2O_SYRK.inp -17.160124539933783 OK ( 21.71 sec) RI_RPA_minimax_H_atom.inp -0.510122901484683 OK ( 3.96 sec) RI_RPA_H2O_minimax.inp -17.160123825539003 OK ( 20.95 sec) RI_RPA_H2O_im_time_minimax.inp -17.160043265155480 OK ( 5.27 sec) RI_RPA_H2O_PBE0.inp -17.137291323356870 OK ( 21.20 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.139647828523188 OK ( 25.62 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463745266 OK ( 4.34 sec) RPA_kpoints_H2O.inp -17.384611910789022 OK ( 19.41 sec) RPA_kpoints_H2O_non_zero_group_sizes.inp -17.384611923796417 OK ( 22.36 sec) RPA_kpoints_from_Gamma_H2O.inp -17.384614981790151 OK ( 12.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-ri-rpa (22 of 230) done in 231.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-dft-vdw-corr-3 (48 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-rel h2o-1.inp -75.93975427735192 OK ( 5.46 sec) h2o-2.inp -75.93978939363731 OK ( 5.41 sec) h2o-3.inp -75.94409355564285 OK ( 18.57 sec) h2o-4.inp -75.95928403888186 OK ( 18.82 sec) h2o-5.inp -75.51398967150109 OK ( 19.95 sec) Hg_rel.inp -19596.66535599564668 OK ( 40.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-rel (34 of 230) done in 111.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-opt (49 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24953726498480 OK ( 17.71 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94460291504248 OK ( 20.71 sec) h2o_pbe0_admm-none_mom_s2.inp -16.85700206144972 OK ( 24.01 sec) h2o_pbe0_admm-none_t1.inp -16.95601021348504 OK ( 33.95 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87732775152199 OK ( 29.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-mom-2 (32 of 230) done in 129.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-hfx-block (50 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.137164502732467 OK ( 21.69 sec) G0W0_H2O_PBE_ev_sc.inp -17.102011700630300 OK ( 21.70 sec) G0W0_OH_PBE_ev_sc.inp -16.449688522997011 OK ( 22.48 sec) G0W0_H2O_PBE_ev_sc_RI_HFX.inp -13.159626708392867 OK ( 22.37 sec) G0W0_H2O_PBE_periodic.inp -17.143194694011832 OK ( 12.90 sec) G0W0_H2O_PBE_pade.inp 16.38 OK ( 22.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-gw (33 of 230) done in 126.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-ls-rtp (51 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-kp-1 c_1.inp -45.10384660417795 OK ( 8.81 sec) c_2.inp -45.68042106170799 OK ( 18.22 sec) c_3.inp -45.66762356228016 OK ( 10.82 sec) c_4.inp -45.66762356228011 OK ( 10.44 sec) c_5.inp -46.02680478900350 OK ( 6.54 sec) c_6.inp -45.65758013574597 OK ( 6.22 sec) c_gapw.inp -302.06260708401180 OK ( 17.01 sec) c_gapwxc.inp -45.66746891705024 OK ( 14.26 sec) cn_1.inp -49.27303752714005 OK ( 14.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-kp-1 (37 of 230) done in 111.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74956799 OK ( 19.66 sec) hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 19.62 sec) hbn3_1h2o_dipcor_ff.inp 13.98723226 OK ( 20.64 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.32531993 OK ( 20.93 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 18.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-slab (39 of 230) done in 102.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-xc (53 of 230) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QMMM/SE/regtest-force-mixing (52 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083593305 OK ( 9.77 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083454636 OK ( 28.84 sec) H2O-ADMMP-OPTX.inp -16.85527517093383 OK ( 2.83 sec) H2O-ADMMS.inp -16.85334183947309 OK ( 3.86 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905326 OK ( 29.93 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257225 OK ( 42.38 sec) O2-triplett-ADMMS.inp -31.21968910654232 OK ( 9.75 sec) H2O-ADMMS-OPTX.inp -16.85655784132826 OK ( 4.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-admm-qps (35 of 230) done in 134.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-hfx-wfn-fitting (54 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-ot C2H4-init.inp -12.67942274233262 OK ( 0.42 sec) C2H4.inp -13.40449179372096 OK ( 2.25 sec) He2_ddapc_constraint.inp -5.12409717641056 OK ( 2.75 sec) He2_ddapc_constraint-2.inp -45.93916124705925 OK ( 2.13 sec) He2_ddapc_constraint-3.inp -6.83736408149454 OK ( 2.76 sec) He2_none.inp -5.14307655580282 OK ( 1.21 sec) He2_none_full_all.inp -5.14633419449016 OK ( 2.86 sec) He2_none_full_single.inp -5.14635296460518 OK ( 2.46 sec) He2_none_full_inverse.inp -5.14635321503690 OK ( 2.55 sec) He2_lumos.inp - OK ( 6.55 sec) H2O-geo-ot-evals.inp -16.79779859561368 OK ( 1.24 sec) H2O-geo-ot-mols.inp -33.56384349081980 OK ( 2.02 sec) H2O-geo-ot-pdos.inp -17.11010057083333 OK ( 4.03 sec) H2O-geo-pdos.inp -17.11090886162136 OK ( 3.68 sec) H2O-geo-pdos_comp.inp -17.11090886166300 OK ( 5.65 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083335 OK ( 6.64 sec) H2O-geo-pdos_comp_list.inp -17.11090886166301 OK ( 4.98 sec) H2O-geo-ot-lumo-all.inp -17.08951226957503 OK ( 3.81 sec) sic_ddapc_rt.inp -13.49756230181541 OK ( 1.03 sec) He2_ddapc_constraint-4.inp -5.11306984458353 OK ( 2.97 sec) H2-BECKE-MD.inp -1.22343353229853 OK ( 9.81 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115981 OK ( 5.71 sec) sic_energy.inp -16.68885651350375 OK ( 0.57 sec) C2H4-elf.inp -13.40989428665441 OK ( 1.82 sec) He_a_xyz.inp -2.79892971636464 OK ( 0.26 sec) He_a_xz.inp -2.79892418663782 OK ( 0.29 sec) He_a_yz.inp -2.79892418663782 OK ( 0.28 sec) He_a_xy.inp -2.79892418663782 OK ( 0.28 sec) He_a_x.inp -2.79893091482718 OK ( 0.32 sec) He_a_y.inp -2.79893091482718 OK ( 0.30 sec) He_a_z.inp -2.79893091482718 OK ( 0.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-ot (44 of 230) done in 94.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/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 ( 0.23 sec) h2o_pint_qs_nve.inp -17.137404051108664 OK ( 9.48 sec) h2o_pint_qs_nose.inp -17.129537082523932 OK ( 8.79 sec) h2o_pint_qs_nose_restart.inp -17.129536882869260 OK ( 11.24 sec) h2o_pint_exact_harm.inp 2.8542777100474962E-003 OK ( 0.18 sec) h2o_pint_rpmd.inp 1.1503487725277858E-002 OK ( 0.16 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.18 sec) h2o_pint_constraints_exact.inp 2.8127812079331740E-003 OK ( 0.21 sec) he32_only.inp -6.8432379611996024E-005 OK ( 55.81 sec) he32_only_restart.inp -6.9355037438371308E-005 OK ( 53.64 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 50.28 sec) water-in-helium-restart.inp 1.0716120146125447E-003 OK ( 50.19 sec) water-in-helium-lastforce.inp 1.0708166830830544E-003 OK ( 51.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Pimd/regtest-1 (14 of 230) done in 326.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-libxc (56 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954554 OK ( 0.74 sec) base2.inp -4.08611630192434 OK ( 3.45 sec) base3.inp -4.08519715577319 OK ( 6.25 sec) str1.inp -4.08612900850098 OK ( 8.15 sec) str2.inp -32.67544573650540 OK ( 45.87 sec) str3.inp -4.08521550626913 OK ( 44.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/DFTB/regtest-scc-2 (42 of 230) done in 111.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-tddfpt (55 of 230) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-ps-implicit-2-2 (57 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-gpw-3 H+.inp 0.01842623370778 OK ( 0.74 sec) H+.TI.inp 0.01842623370778 OK ( 0.90 sec) He2H-.inp -0.64219584509871 OK ( 0.51 sec) H+-bloechl.inp 0.01842328533394 OK ( 0.40 sec) He2H-bloechl-md.inp -0.53855807719789 OK ( 0.85 sec) He2H-bloechl.inp -0.33998448719887 OK ( 0.45 sec) H2O-bloechl.inp -17.15579833538243 OK ( 2.74 sec) H2O-bloechl-Spl.inp -17.15578542659987 OK ( 2.88 sec) H2O-bloechl-restraint.inp -17.14839328275588 OK ( 3.63 sec) CN.inp 0.751382 OK ( 0.57 sec) rsgrid-dist-1.inp -1.71460240870923 OK ( 2.15 sec) 2H2O_bsse.inp -0.000221 OK ( 1.42 sec) 2H2O_bsse_r.inp -0.000221 OK ( 1.04 sec) 3H2O_bsse.inp -1.271091 OK ( 3.16 sec) 3H2O_bsse_multi_LIST.inp -1.271091 OK ( 3.27 sec) OH-H2O-bsse.inp -0.112213 OK ( 7.22 sec) H2O-langevin-1.inp -17.14549194477159 OK ( 1.15 sec) H2O-langevin-2.inp -17.14566019283182 OK ( 0.75 sec) H2O-ref-1.inp -17.14023455321826 OK ( 1.31 sec) H2O-ref-2.inp -17.14023455852142 OK ( 0.72 sec) H2O-ata.inp -17.14619644954589 OK ( 0.94 sec) CN-lowdin.inp 1.000000 OK ( 0.64 sec) H-ROKS.inp -0.47437344090953 OK ( 1.23 sec) N-ROKS.inp -9.72861898224371 OK ( 1.30 sec) O2-ROKS.inp -31.86289250210088 OK ( 4.11 sec) H+solv1.inp -0.10460403923644 OK ( 2.48 sec) H2O-solv.inp -14.76967241572262 OK ( 2.72 sec) H2O-solv2.inp -14.76967241572263 OK ( 2.60 sec) H2O-xc_none.inp -13.34544335665425 OK ( 1.52 sec) dynamics.inp -15.53408184171606 OK ( 0.53 sec) CH3OH.inp - OK ( 0.60 sec) rsgrid-dist-2.inp -17.15330028497963 OK ( 2.47 sec) rsgrid-dist-3.inp -16.47649111001153 OK ( 1.98 sec) dynamics-2.inp -17.19699427513457 OK ( 2.18 sec) ghost_overlap.inp -17.10554013166117 OK ( 2.31 sec) ghost_overlap_vdw.inp -17.10561530236848 OK ( 2.13 sec) NO2-mulliken.inp 1.000000 OK ( 2.76 sec) NO2-lowdin.inp 1.000000 OK ( 2.65 sec) O2-UKS-GPW-relax_multip.inp -31.86509210046758 OK ( 0.95 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069235403 OK ( 6.94 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209571110 OK ( 14.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-gpw-3 (43 of 230) done in 108.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105673132 OK ( 35.29 sec) H2plus2_implicit_md.inp -0.480570779543834 OK ( 25.77 sec) Hplus_dbl_cstr_md.inp -0.240556884150052 OK ( 13.03 sec) H2O_dbl_cstr_otcg.inp -17.21985837788911 OK ( 16.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-ps-implicit-2-1 (46 of 230) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-gpw-6-2 (59 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718461 OK ( 4.11 sec) wfn_mix_1.inp -16.04727317021797 OK ( 1.83 sec) wfn_mix_2.inp -17.19408422718462 OK ( 8.28 sec) wfn_mix_loc-0.inp -17.18852591875699 OK ( 6.17 sec) wfn_mix_loc-1.inp -16.86459883778663 OK ( 3.89 sec) wfn_mix_loc_mark-0.inp -17.18852591875700 OK ( 5.69 sec) wfn_mix_loc_mark-1.inp -16.75084004876583 OK ( 2.22 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 6.51 sec) H2O-delta-01.inp -16.81088193410584 OK ( 11.04 sec) H2O-delta-02.inp -17.17819891050733 OK ( 4.82 sec) H2O-delta-03.inp -16.81088185881393 OK ( 10.49 sec) H2O-delta-04.inp -17.17819854564469 OK ( 5.07 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 6.32 sec) H2O_added_mos_emd.inp -17.16616425765393 OK ( 3.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-rtp-3 (47 of 230) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QMMM/QS/regtest-1 (58 of 230) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-12 (60 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-gpw-1 Ar.inp -21.04944232945006 OK ( 0.65 sec) NO2_lsd.inp -41.80953286582599 OK ( 1.97 sec) Ar-2.inp -21.04944232945006 OK ( 0.72 sec) Ar-3.inp -21.04610871679238 OK ( 0.45 sec) H2O_tddfpt.inp - OK ( 3.00 sec) H2O-tddfpt-saop.inp -17.25120086999038 OK ( 7.92 sec) Ar-4.inp -21.02354170107187 OK ( 1.38 sec) Ar-5.inp -20.99356122928001 OK ( 0.77 sec) pyridine.inp -57.88808977114641 OK ( 1.77 sec) Ar-12.inp -20.98454527375586 OK ( 0.38 sec) Ar-6.inp -63.10192148105192 OK ( 0.48 sec) Ar-7.inp -63.10192148105187 OK ( 0.65 sec) Ar-8.inp -63.10192148105187 OK ( 0.41 sec) Ar-9.inp -63.29915444324064 OK ( 1.04 sec) Ar-10.inp -63.29916456439324 OK ( 1.15 sec) Ar-11.inp -63.29916456439324 OK ( 0.94 sec) Ar-13.inp -21.19887771998747 OK ( 2.18 sec) K2.inp -0.37652979291129 OK ( 1.33 sec) H2.inp -1.06345574964568 OK ( 0.32 sec) H2O-geoopt.inp -17.15265558923486 OK ( 1.88 sec) H2O-fixed.inp -17.15247383311388 OK ( 1.56 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.64 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.76 sec) H2-inpp.inp - OK ( 0.40 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.53 sec) core_pp_1.inp -17.06757316657722 OK ( 0.40 sec) core_pp_2.inp -16.52445511125474 OK ( 0.46 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.08 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.75 sec) Ar-fine-1.inp -21.10344502369165 OK ( 0.53 sec) H2O-none.inp -17.64549062021286 OK ( 0.36 sec) H2O-noheader.inp -17.64549062021286 OK ( 0.33 sec) h4.t1.inp -2.09271001057167 OK ( 0.47 sec) h4.t2.inp -1.16908577342979 OK ( 0.56 sec) h4.t3.inp -2.02728809228231 OK ( 0.46 sec) h4.t4.inp 2.20545334176731 OK ( 0.46 sec) h4.t5.inp -2.09271001057167 OK ( 0.53 sec) h2.t1.inp -1.13667556231480 OK ( 5.50 sec) h2.t2.inp -1.13667556231480 OK ( 4.53 sec) Li2-0-SCF-PBE.inp -3.49794779473778 OK ( 20.00 sec) Li2-1-nSCF-EV.inp -3.56444711606908 OK ( 0.77 sec) Li2-2-nSCF-EV93.inp -3.88603502173859 OK ( 0.83 sec) Li2-3-nSCF-EV93.inp 0.054495957291 OK ( 0.90 sec) Li2-4-nSCF-EV93.inp -0.128988862489 OK ( 0.78 sec) Ne_debug.inp -34.33457110273913 OK ( 2.50 sec) ghost_md.inp 0.00000000000000 OK ( 2.36 sec) hf.inp -19.51410572404099 OK ( 0.49 sec) He_PBE.inp -1.14398524502663 OK ( 1.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-gpw-1 (45 of 230) done in 97.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-lvlshift (61 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/ATOM/regtest-pseudo C-HF-q4.inp 0.0493498910 OK ( 17.61 sec) H-B3LYP-q1.inp 2.5421523209 OK ( 17.01 sec) O-B97-q6.inp 0.0006817004 OK ( 16.77 sec) O-PBE0-q6.inp 2055.4452656186 OK ( 30.21 sec) O_KG.inp 0.9385716530E-01 OK ( 0.09 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.09 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.38 sec) C_nlcc_3.inp 21.5247535026 OK ( 8.64 sec) C_nlcc_4.inp 1226.0264508469 OK ( 40.77 sec) upf1.inp -5.352864657647 OK ( 0.81 sec) upf2.inp -5.363886120382 OK ( 0.59 sec) ecp1.inp -5.362932801635 OK ( 0.10 sec) ecp2.inp -5.362932801635 OK ( 0.12 sec) ecp3.inp -14.882766372377 OK ( 0.13 sec) C_basis1.inp -37.747721651890 OK ( 0.25 sec) C_basis2.inp -37.728835366125 OK ( 0.06 sec) C_basis3.inp -13.923782735900 OK ( 0.24 sec) C_grb.inp -5.360945665362 OK ( 0.45 sec) Li_NLCC.inp 0.5527955347 OK ( 2.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/ATOM/regtest-pseudo (40 of 230) done in 144.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732555 OK ( 0.27 sec) ch2o-2.inp -5.75087368892706 OK ( 0.11 sec) ch2o-3.inp -5.75463060809440 OK ( 0.40 sec) H+.inp 0.23499952945092 OK ( 0.67 sec) ch2o-4.inp -5.75087369849491 OK ( 0.35 sec) ch2o-5.inp -5.75463063389099 OK ( 0.99 sec) ch2o.inp -5.75087391751536 OK ( 0.10 sec) ch2o-r.inp -5.75087391754637 OK ( 0.10 sec) ch2o-p.inp -5.75087391754637 OK ( 0.12 sec) co.inp -5.04980895105760 OK ( 0.07 sec) h2o-1.inp -130.55701160134765 OK ( 2.81 sec) h2o-2.inp -130.54671457542989 OK ( 2.37 sec) h2o-3.inp -130.53135445145830 OK ( 2.61 sec) h2o-4.inp -130.55701202522687 OK ( 2.93 sec) h2o.inp -130.41378131485678 OK ( 1.39 sec) h2o_hb_corr.inp -12.22019537999129 OK ( 1.78 sec) ch2o-ot1.inp -5.75817760657274 OK ( 0.19 sec) ch2o-ot2.inp -5.60300975790435 OK ( 0.28 sec) ch2o-ot3.inp -5.74238713882779 OK ( 0.22 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.21 sec) ch2o-ot6.inp -5.72519022607778 OK ( 0.18 sec) h2o-5.inp -130.55701160134765 OK ( 3.52 sec) test-lsd.inp -5.75878702495212 OK ( 0.57 sec) fa_atprop.inp -5.75463073188987 OK ( 0.26 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.12 sec) h2o_atprop.inp -130.55609411129308 OK ( 9.88 sec) h2o_md.inp -130.43511524968483 OK ( 6.41 sec) h2o_emd.inp -4.06522754234820 OK ( 2.26 sec) h2o_rtp.inp -4.06552855730936 OK ( 0.69 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 3.11 sec) h2o_hb_corr_1.inp -12.22019537999129 OK ( 1.67 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 2.01 sec) h2o_disp1.inp -130.41378131485678 OK ( 2.42 sec) h2o_disp2.inp -130.75835613183952 OK ( 2.06 sec) h2o_disp3.inp -130.76542984866674 OK ( 8.16 sec) h2o-6.inp -131.25337252595799 OK ( 7.60 sec) h2o-7.inp -131.26536755467674 OK ( 11.68 sec) h2o-atprop1.inp -130.77763634728399 OK ( 11.15 sec) h2o-atprop2.inp -131.68099550861820 OK ( 10.97 sec) h2o-atprop3.inp -131.33465894123006 OK ( 6.84 sec) c_kp1.inp -13.76936383448729 OK ( 10.84 sec) c_kp2.inp -13.76786043591555 OK ( 8.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/DFTB/regtest-scc (41 of 230) done in 142.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-embed (63 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.03330689863471 OK ( 5.87 sec) argon06.inp -85.19494678034600 OK ( 3.15 sec) argon07.inp -85.02985035983620 OK ( 7.11 sec) argon08.inp -85.02799062154810 OK ( 7.16 sec) argon09.inp -85.03363749232177 OK ( 3.71 sec) argon10.inp -85.03362446785526 OK ( 4.98 sec) argon11.inp -84.67837136853487 OK ( 7.13 sec) argon12.inp -84.67843111943695 OK ( 10.09 sec) argon13.inp -84.82011947332943 OK ( 5.89 sec) argon14.inp -84.69943317947254 OK ( 3.63 sec) argon-beef.inp -42.46387625350552 OK ( 12.64 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.39 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 2.21 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 7.10 sec) dftd3bj_t4.inp -84.2983390350 OK ( 4.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-dft-vdw-corr-3 (48 of 230) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-plus_u (62 of 230) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-ps-implicit-1-3 (64 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104414315 OK ( 12.81 sec) H2-block-02.inp -5.92585104414315 OK ( 13.91 sec) H2-block-03.inp -5.92585104414316 OK ( 12.88 sec) H2-block-04.inp -5.92585104414315 OK ( 13.80 sec) H2-block-05.inp -6.05772455347402 OK ( 3.56 sec) H2-block-06.inp -5.79943194406138 OK ( 27.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-hfx-block (50 of 230) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-admm-4 (65 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543696 OK ( 0.61 sec) geo_opt_cg_2pnt.inp -35.282422123859696 OK ( 0.41 sec) geo_opt_cg_fit.inp -35.282422125840007 OK ( 0.93 sec) geo_opt_cg_gold.inp -35.282422125930808 OK ( 0.94 sec) geo_opt_lbfgs.inp -35.282422125160913 OK ( 0.33 sec) cell_opt_direct_bfgs.inp -35.644084205321512 OK ( 0.72 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340803 OK ( 0.92 sec) cell_opt_direct_cg_gold.inp -35.644084195146732 OK ( 2.54 sec) cell_opt_direct_lbfgs.inp -35.644084204184779 OK ( 0.59 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653770 OK ( 4.50 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084151250595 OK ( 1.67 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203938853 OK ( 4.14 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084193898657 OK ( 2.83 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084189432888 OK ( 1.25 sec) cs_geo_opt_bfgs.inp -34.165775691655021 OK ( 0.52 sec) cs_geo_opt_cg_2pnt.inp -34.165775860242128 OK ( 0.64 sec) cs_geo_opt_cg_fit.inp -34.165775838192346 OK ( 1.37 sec) cs_geo_opt_cg_gold.inp -34.165775835825755 OK ( 1.37 sec) cs_geo_opt_lbfgs.inp -34.165775670048333 OK ( 0.24 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233441 OK ( 1.02 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869048970 OK ( 0.79 sec) cs_cell_opt_direct_cg_gold.inp -34.187395869391480 OK ( 2.87 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212185 OK ( 0.40 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767911 OK ( 1.64 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395683545176 OK ( 1.12 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859425195 OK ( 2.42 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395863403026 OK ( 1.74 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395835614453 OK ( 1.11 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266696 OK ( 0.49 sec) cell_sym_cubic.inp -129.122479134658278 OK ( 3.10 sec) cell_sym_hexagonal.inp -129.052065334150512 OK ( 3.57 sec) cell_sym_monoclinic.inp -129.286370292860482 OK ( 3.21 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702812639 OK ( 2.66 sec) cell_sym_none.inp -129.286370341925277 OK ( 2.99 sec) cell_sym_orthorhombic.inp -129.286369452428119 OK ( 2.78 sec) cell_sym_rhombohedral.inp -129.034371050819090 OK ( 2.20 sec) cell_sym_tetragonal_ab.inp -129.236924452411728 OK ( 2.58 sec) cell_sym_tetragonal_ac.inp -129.221951289302751 OK ( 2.77 sec) cell_sym_tetragonal_bc.inp -129.123186086827900 OK ( 2.25 sec) cell_sym_tetragonal.inp -129.236924487583281 OK ( 2.42 sec) cell_sym_triclinic.inp -129.286370322609713 OK ( 3.32 sec) cell_opt_constraint_none.inp -1210.562919201475097 OK ( 1.55 sec) cell_opt_constraint_xy.inp -1210.460826328428311 OK ( 1.87 sec) cell_opt_constraint_z.inp -1210.524637046954012 OK ( 1.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-opt (49 of 230) done in 97.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.05 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.06 sec) 1He_PBE0.inp -2.894541926125 OK ( 0.02 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.07 sec) 3He_PBE.inp -1.898978064584 OK ( 0.03 sec) 3He_PBEsol.inp -1.865368393941 OK ( 0.02 sec) 3He_PBE0.inp -1.898189558770 OK ( 0.02 sec) 3He_PBEsol0.inp -1.874085008704 OK ( 0.03 sec) 1Ne_PBE.inp -128.831202892088 OK ( 0.02 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.02 sec) 1Ne_PBE0.inp -128.836041444428 OK ( 0.03 sec) 1Ne_PBEsol0.inp -128.596981446280 OK ( 0.03 sec) 1H2_PBE.inp -1.15888443194966 OK ( 15.40 sec) 3H2_PBE.inp -0.79527067237464 OK ( 23.98 sec) 1H2_PBEsol.inp -1.14060061541862 OK ( 13.86 sec) 3H2_PBEsol.inp -0.77570074529717 OK ( 25.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-xc (53 of 230) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-gw-ic-model (67 of 230) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/ATOM/regtest-1 (66 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964072624 OK ( 14.24 sec) CH3-PBE0.inp -7.36936246289274 OK ( 9.19 sec) CH3-PBE0_TC.inp -7.35880126708417 OK ( 23.75 sec) CH4-HSE06.inp -8.07752172778383 OK ( 8.97 sec) CH4-PBE0.inp -8.07859057522375 OK ( 7.22 sec) CH4-PBE0_TC.inp -8.06493647353902 OK ( 15.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-hfx-wfn-fitting (54 of 230) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-almo-md (68 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886945 OK ( 24.81 sec) H2O_mixed_periodic_planar.inp -17.23057683721553 OK ( 29.45 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192665 OK ( 18.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-ps-implicit-2-2 (57 of 230) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-pao-1 (69 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055449 OK ( 5.30 sec) H2O-ls-emd-ewindow.inp 0.05293807927657 OK ( 3.35 sec) H2O-ls-emd-ngs.inp -17.02550719537105 OK ( 1.97 sec) H2O-ls-rtp-bch.inp -17.08907706661389 OK ( 1.50 sec) H2O-ls-rtp.inp -17.08907732640687 OK ( 2.65 sec) H2O-ls-rtp-scf-restart.inp -17.08907732640687 OK ( 0.85 sec) H2O-ls-emd-scf-restart.inp -17.08906866055449 OK ( 1.32 sec) H2O-ls-emd-mcweeny.inp -17.08906866055449 OK ( 3.82 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336014 OK ( 1.26 sec) emd-KG.inp -18.11820168793887 OK ( 2.17 sec) H2plus-ls-rtp.inp -0.52809706445746 OK ( 2.41 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 1.82 sec) H2O-ls-emd-mixing.inp -17.08894042535731 OK ( 6.89 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556817138 OK ( 68.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-ls-rtp (51 of 230) done in 108.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-ri-mp2 (70 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.604250E+00 OK ( 3.21 sec) H2O_tddfpt-t-1.inp 0.304926E+00 OK ( 4.18 sec) NO_tddfpt-s-1.inp 0.403576E+00 OK ( 10.99 sec) NO_tddfpt-t-1.inp 0.370459E+00 OK ( 10.37 sec) H2O_tddfpt-s-2.inp 0.547986E+00 OK ( 2.99 sec) H2O_tddfpt-t-2.inp 0.548674E+00 OK ( 4.25 sec) NO_tddfpt-t-2.inp 0.409701E+00 OK ( 10.75 sec) H2O_tddfpt-s-3.inp 0.549866E+00 OK ( 2.74 sec) H2O_tddfpt-t-3.inp 0.588369E+00 OK ( 4.35 sec) NO_tddfpt-s-3.inp 0.504784E+00 OK ( 8.71 sec) NO_tddfpt-t-3.inp 0.443382E+00 OK ( 10.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-tddfpt (55 of 230) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-almo-2 (71 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 1.73 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 1.00 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.21 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.14 sec) water_massive.inp -0.643671130284E+01 OK ( 0.77 sec) water_3_dist_startC.inp -0.145189973903E-03 OK ( 1.26 sec) acn-3.inp - OK ( 0.76 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.28 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.14 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.17 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.18 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 0.63 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.38 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 0.61 sec) test_pair.inp -0.138093943980071 OK ( 0.10 sec) test_ub1.inp 3.217393655177664 OK ( 0.01 sec) test_ub2.inp 2.580760859555949 OK ( 0.01 sec) mfi.inp 0.433855168086E+00 OK ( 0.80 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 1.47 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 1.19 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 1.33 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.19 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.17 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.51 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.31 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 1.20 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 1.17 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 1.69 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 1.57 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 1.54 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 1.10 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 1.49 sec) water_3_dist_2_restr.inp 0.705966204145E-03 OK ( 1.04 sec) interface.inp -0.582242994901E+00 OK ( 0.10 sec) interface-2.inp - OK ( 0.07 sec) mfi_geo.inp 0.1229559807 OK ( 0.61 sec) mfi_geo2.inp 0.0119785072 OK ( 1.23 sec) mfi_geo3.inp 0.0000039863 OK ( 1.51 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.79 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.72 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.72 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.79 sec) argon_opt_cell.inp -0.1961397966 OK ( 8.60 sec) argon_opt_cell_ks.inp -0.1951755587 OK ( 6.64 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 1.22 sec) Si_tersoff.inp -4.9278652447 OK ( 2.87 sec) nptf_ortho.inp -0.168009364660E+01 OK ( 0.58 sec) nptf_ortho_screen.inp -0.168087079523E+01 OK ( 0.57 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.12 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.12 sec) ch4legendre.inp 0.000337730329915 OK ( 0.02 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-12 (60 of 230) done in 72.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205271808 OK ( 0.35 sec) H2O-qmmm-gauss-1.inp -16.70851092183909 OK ( 6.08 sec) H2O-qmmm-gauss-2.inp -16.86188849951898 OK ( 0.94 sec) H2O-qmmm-gauss-3.inp -16.83342020737357 OK ( 1.40 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 1.65 sec) H2O-qmmm-gauss-5.inp -16.86188849951898 OK ( 0.71 sec) H2O-qmmm-gauss-6.inp -16.78375982392697 OK ( 0.80 sec) H2O-qmmm-gauss-7.inp -16.89896479547879 OK ( 0.81 sec) H2O-qmmm-gauss-8.inp -16.87501328402681 OK ( 0.76 sec) H2O-qmmm-gauss-9.inp -16.69361998788066 OK ( 0.51 sec) H2O-qmmm-gauss-10.inp -16.76034008277381 OK ( 0.46 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 1.19 sec) H2O-qmmm-gauss-12.inp -16.85836829399452 OK ( 0.88 sec) H2O-qmmm-gauss-13.inp -16.67363982385442 OK ( 1.63 sec) H2O-qmmm-none-1.inp -16.8984814277 OK ( 1.37 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 4.05 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 0.76 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 1.61 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 1.97 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 2.37 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 2.49 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414134167 OK ( 14.26 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620359775 OK ( 20.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QMMM/QS/regtest-1 (58 of 230) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-nonortho (72 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249489 OK ( 15.32 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698964 OK ( 15.24 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272540 OK ( 15.35 sec) si8_noort_broy_wc_direct_ene.inp 555.1772188353 OK ( 15.47 sec) si8_lsd_broy_stm.inp -30.92831595105478 OK ( 5.35 sec) si8_lsd_broy_wc_ene.inp 1440.4657846758 OK ( 4.43 sec) si8_lsd_broy_wc.inp 2032.3804959282 OK ( 4.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-gpw-6-2 (59 of 230) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-gapw-4 (73 of 230) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QMMM/SE/regtest (74 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581141 OK ( 5.17 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251469095 OK ( 3.30 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833454130 OK ( 2.73 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251473407 OK ( 7.61 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581142 OK ( 3.73 sec) H2O-hybrid-tpssh_libxc.inp -76.40464600997488 OK ( 4.32 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833454520 OK ( 6.33 sec) H2O-tpssx_libxc.inp -33.88300963207325 OK ( 2.79 sec) diamond_br89_libxc_uks.inp -11.06581614935769 OK ( 34.20 sec) diamond_br89_libxc.inp -11.06581614935769 OK ( 17.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-libxc (56 of 230) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-7-2 (75 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.664207876421E+03 OK ( 96.18 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 19.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QMMM/SE/regtest-force-mixing (52 of 230) done in 118.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109222236 OK ( 10.89 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 9.94 sec) c2h2-gpw-off.inp -12.47387109222237 OK ( 10.65 sec) c2h2-gpw-off.inp 0.261219 OK ( 9.86 sec) c2h2-gpw-reduce.inp -12.47387109222237 OK ( 10.47 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 10.95 sec) c2h2-gpw-restore.inp -12.47387109222237 OK ( 9.80 sec) c2h2-gpw-restore.inp 0.261219 OK ( 10.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-lvlshift (61 of 230) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-hfx-periodic (77 of 230) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-nmr-uks-1 (76 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388133890 OK ( 2.19 sec) H2O-rks-otcg.inp 0.00810424611118 OK ( 2.90 sec) H2O-uks-diag.inp 0.00708260994890 OK ( 2.15 sec) H2O-uks-otcg.inp 0.00708256762817 OK ( 4.24 sec) H2O-rks-diag-mulliken.inp 0.04016461184324 OK ( 2.67 sec) H2O-rks-otcg-mulliken.inp 0.04016161496152 OK ( 3.23 sec) H2O-uks-diag-mulliken.inp 0.04340477284228 OK ( 2.34 sec) H2O-uks-otcg-mulliken.inp 0.04340807278457 OK ( 3.27 sec) H2O-rks-diag-lowdin.inp 0.03063888608549 OK ( 0.94 sec) H2O-rks-otcg-lowdin.inp 0.03063889566710 OK ( 0.33 sec) H2O-uks-diag-lowdin.inp 0.03279091877786 OK ( 1.25 sec) H2O-uks-otcg-lowdin.inp 0.03279099850829 OK ( 1.47 sec) H2O-rks-u_ramping.inp 0.04016157926714 OK ( 6.39 sec) H2O-uks-u_ramping.inp 0.04016672583541 OK ( 11.19 sec) H2O-rks-u_ramping_reset.inp 0.04016030391843 OK ( 8.58 sec) H2O-uks-u_ramping_reset.inp 0.04016518528908 OK ( 14.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-plus_u (62 of 230) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-hybrid-4 (78 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.40 OK ( 27.00 sec) IC_wavefunction_update.inp -2.50 OK ( 20.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-gw-ic-model (67 of 230) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-gapw (79 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012413 OK ( 21.26 sec) Ar_mixed_planar.inp -21.07446762463987 OK ( 18.21 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739781 OK ( 3.07 sec) Ar_spatial_dep_dielec.inp -33.08869360710988 OK ( 11.32 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132566 OK ( 38.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-ps-implicit-1-3 (64 of 230) done in 94.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525916 OK ( 5.05 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448824591 OK ( 4.93 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205540835 OK ( 5.05 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448824589 OK ( 4.63 sec) MD-1.inp -8.09070010110261 OK ( 16.67 sec) MD-2_OT.inp -8.08815690727264 OK ( 16.91 sec) MD-2_no_OT.inp -8.08817594712133 OK ( 16.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-admm-4 (65 of 230) done in 74.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/ATOM/regtest-1 Ac.inp -24338.791030114273 OK ( 0.09 sec) Ag.inp -5315.691187428875 OK ( 0.71 sec) Al.inp -242.815232497791 OK ( 0.37 sec) Am.inp -30427.792798442024 OK ( 0.58 sec) Ar.inp -526.694446799818 OK ( 0.27 sec) As.inp -2260.822276847684 OK ( 0.42 sec) At.inp -21838.167125322816 OK ( 0.17 sec) Au.inp -19017.203789898285 OK ( 0.31 sec) Ba.inp -8135.267022793151 OK ( 0.12 sec) Be.inp -12.028666750855 OK ( 0.17 sec) Bi.inp -21538.492056252500 OK ( 0.78 sec) B.inp -24.642996122822 OK ( 0.30 sec) Bk.inp -29092.102935137165 OK ( 0.47 sec) Br.inp -2573.230344502086 OK ( 0.08 sec) Ca.inp -36.624348718726 OK ( 0.14 sec) Cd.inp -4755.162250522526 OK ( 0.07 sec) Ce.inp -7580.953295739652 OK ( 0.28 sec) Cf.inp -32945.088998311199 OK ( 0.16 sec) C.inp -37.800453482379 OK ( 0.36 sec) Cl.inp -12.014421996940 OK ( 0.10 sec) Cm.inp -32145.587504855859 OK ( 0.27 sec) Co.inp -1380.064008932945 OK ( 0.59 sec) Cr.inp -1048.280115347610 OK ( 0.33 sec) Cs.inp -7783.852858866951 OK ( 0.39 sec) Cu.inp -1660.947580362265 OK ( 0.41 sec) Dy.inp -12424.359254432478 OK ( 0.38 sec) Er.inp -13365.376348109769 OK ( 0.43 sec) Es.inp -28975.418149043609 OK ( 0.03 sec) Eu.inp -11038.900942216269 OK ( 0.31 sec) Fe.inp -1269.185907354050 OK ( 0.05 sec) F.inp -24.155930244393 OK ( 0.06 sec) Fm.inp -31274.345815344732 OK ( 0.34 sec) Fr.inp -24256.533496930340 OK ( 0.34 sec) Ga.inp -141.305136524844 OK ( 0.07 sec) Gd.inp -10382.687670791607 OK ( 0.20 sec) Ge.inp -2076.605271023548 OK ( 0.44 sec) He.inp -2.855160426154 OK ( 0.03 sec) Hf.inp -14315.157855084757 OK ( 0.24 sec) Hg.inp -18489.969415112231 OK ( 0.55 sec) H.inp -0.457648648451 OK ( 0.03 sec) Ho.inp -12061.463640656397 OK ( 0.33 sec) I.inp -6277.337937891362 OK ( 0.04 sec) In.inp -5742.002592064516 OK ( 0.38 sec) Ir.inp -16809.392853649329 OK ( 0.42 sec) K.inp -599.894767798057 OK ( 0.04 sec) Kr.inp -1202.238539503376 OK ( 0.08 sec) La.inp -8907.178393448168 OK ( 0.09 sec) Li.inp -7.448964316275 OK ( 0.03 sec) Lr.inp -33560.761446558783 OK ( 0.17 sec) Lu.inp -13847.754838320025 OK ( 0.12 sec) Md.inp -32034.920390459134 OK ( 0.25 sec) Mg.inp -199.838235999814 OK ( 0.03 sec) Mn.inp -1148.426745992357 OK ( 0.22 sec) Mo.inp -7.280764062212 OK ( 0.07 sec) Na.inp -162.164361900050 OK ( 0.74 sec) Nb.inp -3788.706944734596 OK ( 0.16 sec) Nd.inp -9285.360557295495 OK ( 0.48 sec) Ne.inp -128.741292431383 OK ( 0.40 sec) Ni.inp -1507.584369129008 OK ( 0.43 sec) N.inp -54.324392743876 OK ( 0.12 sec) No.inp -32781.062987846948 OK ( 0.15 sec) Np.inp -26324.227023421874 OK ( 0.17 sec) O.inp -74.916452218172 OK ( 0.08 sec) Os.inp -16293.593739778900 OK ( 0.24 sec) Pa.inp -25009.637645804294 OK ( 0.25 sec) Pb.inp -19523.620036653607 OK ( 0.51 sec) Pd.inp -4937.941493761926 OK ( 0.44 sec) P.inp -341.025422074613 OK ( 0.67 sec) Pm.inp -9651.249736044914 OK ( 0.30 sec) Po.inp -20670.502303047509 OK ( 0.23 sec) Pr.inp -8895.969300207926 OK ( 0.22 sec) Pt.inp -16995.855824396458 OK ( 0.24 sec) Pu.inp -27028.459891878905 OK ( 0.53 sec) Ra.inp -14723.104398983785 OK ( 0.16 sec) Rb.inp -2936.319637163680 OK ( 0.46 sec) Re.inp -15779.783125021488 OK ( 0.14 sec) Rh.inp -4682.991529519680 OK ( 0.07 sec) Rn.inp -21819.776384259410 OK ( 0.52 sec) Ru.inp -4438.882360361492 OK ( 0.25 sec) Sb.inp -6310.230407621436 OK ( 0.22 sec) Sc.inp -758.665287388328 OK ( 0.18 sec) Se.inp -2401.120959563853 OK ( 0.29 sec) Si.inp -289.360567005379 OK ( 0.43 sec) S.inp -398.093297681922 OK ( 0.27 sec) Sm.inp -10038.122558654828 OK ( 0.46 sec) Sn.inp -6019.814831869669 OK ( 0.28 sec) Sr.inp -3129.388218546484 OK ( 0.19 sec) Ta.inp -14795.474901677380 OK ( 0.35 sec) Tb.inp -11229.649115708402 OK ( 0.21 sec) Tc.inp -4206.714144398888 OK ( 0.12 sec) Te.inp -6614.277191170425 OK ( 0.50 sec) Th.inp -24362.665311390043 OK ( 0.43 sec) Ti.inp -849.069869775766 OK ( 0.38 sec) Tl.inp -18964.980392422694 OK ( 0.10 sec) Tm.inp -12943.673231341252 OK ( 0.47 sec) U.inp -25598.130377186069 OK ( 0.71 sec) V.inp -941.660675122609 OK ( 0.08 sec) W.inp -15283.018032218430 OK ( 0.25 sec) Xe.inp -5307.534782330839 OK ( 0.24 sec) Yb.inp -13395.794054369164 OK ( 0.19 sec) Y.inp -3333.557345854176 OK ( 0.26 sec) Zn.inp -1699.535304184783 OK ( 0.07 sec) Zr.inp -3536.662607697579 OK ( 0.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/ATOM/regtest-1 (66 of 230) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/SE/regtest-2-2 (82 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845206653805 OK ( 13.57 sec) almo-md-full-x-then-scf.inp -136.986095053499298 OK ( 17.67 sec) almo-md-no-aspc.inp -136.473484271103160 OK ( 6.47 sec) xalmo-scf-md.inp -136.705599282831741 OK ( 12.27 sec) almo-md.inp -136.622582483465862 OK ( 7.74 sec) almo-md-wannier.inp -136.473478972490199 OK ( 4.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-almo-md (68 of 230) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-gapw-1 (83 of 230) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-ot-1 (81 of 230) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-nmr-6 (80 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966911983 OK ( 1.52 sec) H2_pao_exp.inp -1.160920889690757 OK ( 11.74 sec) H2_pao_fock.inp -1.160920879043975 OK ( 10.85 sec) H2_pao_rotinv.inp -1.160920882471532 OK ( 3.24 sec) H2_pao_gth.inp -1.160920853942814 OK ( 5.46 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 4.96 sec) H2_pao_exp_checkgrad.inp - OK ( 1.87 sec) H2_pao_fock_checkgrad.inp - OK ( 3.10 sec) H2_pao_rotinv_checkgrad.inp - OK ( 1.98 sec) H2_pao_gth_checkgrad.inp - OK ( 5.64 sec) H2_pao_fock_checkforces.inp - OK ( 3.76 sec) H2_pao_rotinv_checkforces.inp - OK ( 3.76 sec) H2O_hybrid_ML.inp -17.187378917538645 OK ( 1.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-pao-1 (69 of 230) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-ps-implicit-1-1 (84 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-nonortho graphite.inp -0.192814784463E+02 OK ( 1.20 sec) graphite2.inp -0.192700098869E+02 OK ( 1.45 sec) graphite3.inp -0.192814784412E+02 OK ( 1.35 sec) graphite-stm.inp - OK ( 11.02 sec) graphite-lumo.inp -15.517030 OK ( 2.96 sec) graph_b111.inp 2.15955388E+01 OK ( 15.88 sec) graph_b111_gapw.inp 1.70661153E+01 OK ( 23.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-nonortho (72 of 230) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-pao-4 (85 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420359 OK ( 0.23 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482420373 OK ( 0.22 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549266 OK ( 0.38 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 -77.384190547742023 OK ( 0.46 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333470 OK ( 0.55 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839765 OK ( 0.57 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699365 OK ( 0.54 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934920 OK ( 0.57 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535893 OK ( 0.35 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410261 OK ( 0.35 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843927 OK ( 0.49 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997849 OK ( 0.41 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055621 OK ( 0.48 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735395 OK ( 0.49 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106261 OK ( 0.60 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522631 OK ( 0.55 sec) UO2-switch2binary_restart-1.inp -77.426302152734962 OK ( 0.47 sec) UO2-switch2binary_restart-2.inp -77.379440574248136 OK ( 0.51 sec) UO2-switch2binary_restart-3.inp -77.372160495539973 OK ( 0.50 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184095763635 OK ( 0.58 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600911559315 OK ( 0.53 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969662520625 OK ( 1.37 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440297889293532 OK ( 1.41 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246617155 OK ( 1.44 sec) UO2-2x2x2-genpot_units.inp -77.461096432231287 OK ( 0.60 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232652 OK ( 0.33 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309756 OK ( 1.17 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722387 OK ( 0.51 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219568 OK ( 1.34 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455289 OK ( 0.37 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101390 OK ( 1.27 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618056 OK ( 0.57 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020460178 OK ( 1.24 sec) UO2-2x2x2-cascade-1.inp -77.223324647988477 OK ( 3.38 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455275 OK ( 0.34 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043115093 OK ( 0.50 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089752 OK ( 0.38 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549280 OK ( 0.37 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266506 OK ( 0.51 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972937 OK ( 0.50 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232695 OK ( 0.61 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377226 OK ( 0.53 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543757 OK ( 0.34 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549223 OK ( 0.31 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915152 OK ( 0.47 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499245 OK ( 0.33 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070765 OK ( 0.48 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774067439 OK ( 0.30 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070878 OK ( 0.25 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827845270 OK ( 0.81 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827853398 OK ( 0.28 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827855246 OK ( 0.27 sec) UO2-4x4x4-fixd.inp -619.588154772232542 OK ( 0.83 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 1.47 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 1.69 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 2.24 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 1.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-7-2 (75 of 230) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-pod (86 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-gapw-4 CO.inp -111.98853660284720 OK ( 0.80 sec) CO_xastpxfh.inp -92.34078808086289 OK ( 2.33 sec) CO_xastpxfh_locall.inp -92.76703520816113 OK ( 3.11 sec) CO_xastpxfh_150Ry.inp -92.84739365620369 OK ( 3.74 sec) CO_xastpxfh_pdos.inp -92.34078808086292 OK ( 2.69 sec) H2O_gpw.inp -17.10774257571078 OK ( 3.45 sec) Ne-BP.inp -128.04346037104074 OK ( 2.97 sec) H2O_gpw_full_gapw.inp -17.10774257571004 OK ( 3.23 sec) H2O_Onopaw.inp -17.10774257571032 OK ( 3.38 sec) H2O_allnopaw.inp -16.14000416613996 OK ( 13.45 sec) H2O_Hnopaw_pp.inp -14.67461511721850 OK ( 0.41 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 1.59 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 2.04 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 1.84 sec) H2O_Onopaw_gop.inp -17.10699808931052 OK ( 2.95 sec) Fe.inp -1169.32261586004438 OK ( 0.73 sec) H2O_constant_extpot_GAPW.inp -17.15693243216043 OK ( 3.98 sec) H2O_uniform_efield_GAPW.inp -17.15696477358603 OK ( 6.63 sec) O2_xas_beta_spin.inp -20.79715367779691 OK ( 5.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-gapw-4 (73 of 230) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-5 (87 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414224 OK ( 0.90 sec) H2O-gapw-all.inp -75.88129901176887 OK ( 0.97 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.53 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.43 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.43 sec) H2O-gapwxc-gth.inp -17.16421780562204 OK ( 1.50 sec) H2S-gapw.inp -11.26886317833894 OK ( 0.80 sec) HF_gapw_all_LB.inp -98.78814781393906 OK ( 0.87 sec) OF_gapw_all_lsd_LB.inp -174.10093735008667 OK ( 2.22 sec) H-gapw-all.inp -0.49303180665610 OK ( 0.56 sec) He2-all.inp -5.00398521082518 OK ( 0.71 sec) He2-all-md.inp -5.02915069972336 OK ( 3.44 sec) H2O-gapw-gth-pvh.inp -17.16034506414222 OK ( 0.71 sec) H2O-gapw-all_noortho.inp -75.88145710711669 OK ( 1.70 sec) H2O-gapw-all_localize_noortho.inp 7.0317611595 OK ( 0.80 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 0.59 sec) Be_GAPW.inp -14.78558413889524 OK ( 0.54 sec) Na_atom.inp -154.80563563673849 OK ( 3.08 sec) h2o_dist.inp -17.10541211310303 OK ( 2.53 sec) H2S-gapw-gop.inp -11.25667348915700 OK ( 2.20 sec) H2S-gapw-ot.inp -11.03318649902718 OK ( 0.70 sec) H2S-gapw-gop-ot.inp -11.25777225793826 OK ( 2.11 sec) xrd.inp - OK ( 1.26 sec) HF_gapw_TPSS.inp -100.48458714802976 OK ( 19.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-gapw (79 of 230) done in 58.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.62 sec) mol.inp -0.713831957463E+02 OK ( 21.15 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.22 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.21 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.04 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.07 sec) water_3_fdbg.inp -348.94150458005089 OK ( 1.22 sec) water_3_fdbg_inv.inp -352.12828908277044 OK ( 1.13 sec) water_3_full.inp -12.8190719912 OK ( 0.84 sec) water_3_full_num.inp -12.8190719693 OK ( 0.71 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 3.77 sec) water_3_walls.inp -0.127764135533E+02 OK ( 3.56 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 3.29 sec) zwitt.inp -0.336338875788E+02 OK ( 3.32 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 8.82 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 8.35 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 8.59 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 9.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QMMM/SE/regtest (74 of 230) done in 83.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649992117 OK ( 4.16 sec) almo-no-deloc.inp -137.557304848837759 OK ( 3.28 sec) s-almo-no-deloc.inp -376.101195076451802 OK ( 6.05 sec) FH-chain.inp -98.108319996671909 OK ( 4.36 sec) ion-pair.inp -115.006279649271264 OK ( 39.50 sec) LiF.inp -127.539319485633001 OK ( 10.82 sec) zero-electron-frag.inp -98.728605260047146 OK ( 8.21 sec) matrix-iterate.inp -127.379124535900814 OK ( 13.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-almo-2 (71 of 230) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-almo-1 (90 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681176E+03 OK ( 4.64 sec) O2-UKS-NMR-2.inp 0.681851E+03 OK ( 5.72 sec) O2-UKS-NMR-3.inp 0.681222E+03 OK ( 5.95 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 2.30 sec) O2-UKS-NMR-5.inp 0.681793E+03 OK ( 5.85 sec) O2-UKS-NMR-6.inp 0.681793E+03 OK ( 5.65 sec) O2-UKS-NMR-7.inp 0.681338E+03 OK ( 5.69 sec) O2-UKS-NMR-8.inp 0.681851E+03 OK ( 5.95 sec) O2-UKS-NMR-9.inp 0.681173E+03 OK ( 5.78 sec) O2-UKS-NMR-10.inp 0.681071E+03 OK ( 6.35 sec) O2-UKS-NMR-11.inp 0.681804E+03 OK ( 5.68 sec) O2-UKS-NMR-12.inp 0.681010E+03 OK ( 6.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-nmr-uks-1 (76 of 230) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-1-4 (91 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 2.03 sec) CH4-PBE0_TC.inp -7.94392207396093 OK ( 6.12 sec) CH3-PBE0_TC.inp -7.34351803812912 OK ( 6.67 sec) CH3-PBE0_TC_LRC.inp -7.35848767040132 OK ( 11.70 sec) CH4-PBE0_TC_LRC.inp -7.96099821194786 OK ( 8.23 sec) farming-1.inp - OK ( 12.38 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853582 OK ( 1.79 sec) Ne-periodic-shortrange.inp -772.98184640121019 OK ( 10.65 sec) wB97X-V.inp -1.11098988553660 OK ( 4.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-hybrid-4 (78 of 230) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/SE/regtest-3-4 (92 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504501118 OK ( 3.06 sec) H2O-trunc-auto.inp -75.99943504501108 OK ( 2.83 sec) H2O-coul-0.inp -76.02314790926962 OK ( 2.32 sec) H2O-trunc-auto-md.inp -0.752385976692E+02 OK ( 5.56 sec) CH3-trunc-auto.inp -39.13005531258011 OK ( 4.20 sec) CH3-trunc-1.inp -39.36116309691695 OK ( 4.95 sec) CH3-trunc-auto-md.inp -0.387264302096E+02 OK ( 8.12 sec) CH3-coul-0.inp -39.39910229689060 OK ( 4.11 sec) h2o-respa.inp -76.02310918725986 OK ( 20.05 sec) h2o-respa_restart.inp -76.02267217092317 OK ( 13.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-hfx-periodic (77 of 230) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-mp2-3 (93 of 230) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-nmr-1 (88 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488246446 OK ( 2.32 sec) ZrF2-PM6.inp -986.05934590946845 OK ( 0.59 sec) Hg_cat.inp -17.60873200000000 OK ( 0.10 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.03 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.04 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.04 sec) Fe2.inp -841.18110698087821 OK ( 0.17 sec) FeC.inp -545.05816363206441 OK ( 0.18 sec) FeH_1cat.inp -427.83088810217509 OK ( 0.22 sec) FeH_7cat.inp -144.32569270051397 OK ( 0.17 sec) FeH_8cat.inp -46.77363824958217 OK ( 0.15 sec) FeH_9cat.inp 11798.83943644446845 OK ( 0.05 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968349082 OK ( 2.91 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488247992 OK ( 2.18 sec) CH3Cl2.inp -675.24590158166961 OK ( 1.45 sec) c2h5cl.inp -567.95662868872830 OK ( 10.22 sec) sio2.inp -655.26147156432000 OK ( 3.46 sec) stp1.inp -1789.84713338782649 OK ( 0.29 sec) stp2.inp -1866.80999960501572 OK ( 0.33 sec) stp3.inp -1830.57737362865646 OK ( 0.32 sec) stp4.inp -1855.59205973407370 OK ( 0.20 sec) stp6.inp -1789.84713338782717 OK ( 0.23 sec) scan_zn_1w_cp2k.inp -282.31129947389445 OK ( 1.49 sec) zn_1w_debug.inp -329.29454943634278 OK ( 10.04 sec) H2O-32.inp -10178.11028409510982 OK ( 5.40 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983702 OK ( 0.35 sec) 2h2o_disp1.inp -649.05174548613707 OK ( 0.21 sec) 2h2o_disp2.inp -649.05174548613707 OK ( 0.23 sec) 2h2o_disp3.inp -649.14047694571354 OK ( 0.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/SE/regtest-2-2 (82 of 230) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-sccs-2 (94 of 230) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-ot-2 (89 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.056222251243572 OK ( 18.84 sec) RI_MP2_H2O_MME.inp -17.054236985658726 OK ( 3.07 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399834599 OK ( 7.29 sec) RI_MP2_CH3.inp -7.285019528816028 OK ( 22.14 sec) opt_basis_O_ext_init.inp -0.09704622677830 OK ( 9.51 sec) opt_basis_O_auto_gen.inp -0.09700204903268 OK ( 12.09 sec) opt_basis_O_num_func.inp -0.09706593854289 OK ( 10.56 sec) RI_MP2_CH3_auto.inp -7.284947608511056 OK ( 25.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-ri-mp2 (70 of 230) done in 113.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-dm-ls-scf-3 (95 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-ot-1 H2O.inp -17.13993164015303 OK ( 1.27 sec) H2O-print.inp -17.13993164015303 OK ( 2.75 sec) H2O-OT-1.inp -17.13993288492848 OK ( 1.81 sec) H2O-OT-2.inp -17.13993271168262 OK ( 1.49 sec) H2O-OT-3.inp -17.14010565282612 OK ( 4.84 sec) H2O-OT-4.inp -17.13983663781183 OK ( 0.86 sec) H2O-OT-5.inp -17.14028119979587 OK ( 0.56 sec) H2O-OT-6.inp -17.14023441029535 OK ( 2.31 sec) H2-1.inp -0.81434928939886 OK ( 1.97 sec) H2-2.inp -0.80551808334119 OK ( 1.46 sec) H2-3.inp -0.81893458480537 OK ( 2.05 sec) Ar-14.inp -20.95260103651542 OK ( 0.32 sec) Ar-15.inp -20.94915328744440 OK ( 0.39 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 ( 0.27 sec) Ar-19.inp -20.94915329488926 OK ( 0.42 sec) Ar-20.inp -20.95260103651541 OK ( 0.32 sec) Ar-21.inp -20.94915329581157 OK ( 0.36 sec) H2O-7.inp -16.61131961071498 OK ( 0.67 sec) H2O-8.inp -16.81098264028681 OK ( 1.53 sec) H2O-9.inp -16.81101028499616 OK ( 1.30 sec) H2O-10.inp -16.81101154767018 OK ( 0.94 sec) H2O-OT-ASPC-1.inp -17.13993294716182 OK ( 2.31 sec) H2O-OT-ASPC-2.inp -17.13994191007622 OK ( 1.65 sec) H2O-OT-ASPC-3.inp -17.13994199188305 OK ( 2.23 sec) H2O-OT-ASPC-4.inp -17.13994198373085 OK ( 2.51 sec) H2O-OT-ASPC-5.inp -17.13993068757216 OK ( 1.31 sec) H2O-OT-ASPC-6.inp -17.13941008471566 OK ( 1.08 sec) H2O-bs_input.inp -17.13993294311399 OK ( 1.34 sec) H2O-broyden-1.inp -17.16150836007282 OK ( 2.96 sec) H2O-broyden-2.inp -17.16049547966216 OK ( 2.87 sec) H2O-inverse_up.inp -17.14017488226971 OK ( 2.00 sec) H2O-magnetic.inp 0.00000000 OK ( 0.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-ot-1 (81 of 230) done in 62.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049549435 OK ( 12.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-sccs-2 (94 of 230) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/MC/regtest (97 of 230) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-hole-funct (96 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 2.50 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 1.31 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 2.49 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 2.46 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 2.09 sec) no-gapw-1.inp 0.239535E+04 OK ( 4.30 sec) no-gapw-2.inp 0.134947E+05 OK ( 2.18 sec) no-gapw-3.inp 0.135135E+05 OK ( 2.73 sec) no-gapw-4.inp 0.329471E+03 OK ( 4.16 sec) no-gapw-5.inp 0.163574E+05 OK ( 1.51 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 2.70 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 2.64 sec) no-gapw-1-distributed.inp 0.239542E+04 OK ( 4.68 sec) no-gapw-1-replicated.inp 0.243668E+04 OK ( 4.34 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 2.02 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 1.81 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 1.72 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 1.43 sec) no-gapw-gpw-1.inp 0.162123E+04 OK ( 1.39 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.43 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 3.28 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 3.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-nmr-6 (80 of 230) done in 64.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200878431 OK ( 7.55 sec) CH3_GPW.inp -7.299545145780591 OK ( 14.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-mp2-3 (93 of 230) done in 24.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005036 OK ( 7.10 sec) H2_dist_0.9_pao.inp -1.153696829898629 OK ( 6.55 sec) H2_dist_1.2_pao.inp -1.105593015894111 OK ( 5.19 sec) H2_dist_0.9_GP.inp -1.153605590904080 OK ( 1.08 sec) H2_dist_0.9_NN.inp -1.153602373734768 OK ( 3.15 sec) H2_dist_0.9_LAZY.inp -1.153510619356686 OK ( 0.65 sec) H2_GP_pot_checkforces.inp - OK ( 4.35 sec) H2_GP_overlap_checkforces.inp - OK ( 4.14 sec) H2_GP_r12_checkforces.inp - OK ( 4.86 sec) H2_LAZY_checkforces.inp - OK ( 4.63 sec) H2_NN_r12_checkforces.inp - OK ( 6.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-pao-4 (85 of 230) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/SE/regtest-3-2 (98 of 230) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-dft-filtermat (100 of 230) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-bs (99 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-gapw-1 CO.inp -110.24233125204941 OK ( 0.34 sec) CO_xastphh.inp -100.25171072119574 OK ( 0.67 sec) CO_xastphh_r.inp -90.51322995242428 OK ( 1.40 sec) CO_xastpfh.inp -79.09997117400295 OK ( 2.10 sec) CH3SH_xastpfh_overlap.inp -430.51912534155241 OK ( 17.05 sec) CH3SH_xastpfh_list.inp -430.51907934798334 OK ( 5.19 sec) c8_pmix_gapw_all.inp -302.63376739633429 OK ( 7.81 sec) c8_pmix_gapw_all_xashh.inp -297.77088288760143 OK ( 5.83 sec) c8_broy_gapw_all.inp -303.76231051465868 OK ( 1.59 sec) c8_broy_gapw_all_xashh.inp -296.95066303781317 OK ( 15.90 sec) CO_xastpfh_gsot.inp -79.09997113686603 OK ( 2.93 sec) CO_xastpflex.inp -104.77564814885866 OK ( 7.66 sec) CO_xastpflex_c0.3l0.7.inp -96.35021326266586 OK ( 1.30 sec) CO_xastpflex_c0.3.inp -96.24333752602732 OK ( 1.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-gapw-1 (83 of 230) done in 76.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725401177 OK ( 7.07 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726265903 OK ( 10.07 sec) Ar_mixed_cuboidal.inp -21.07447022552326 OK ( 19.41 sec) Ar_mixed_cylindrical.inp -21.07447169544875 OK ( 19.92 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467315 OK ( 1.99 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467316 OK ( 1.88 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550814 OK ( 5.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-ps-implicit-1-1 (84 of 230) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-gpw-7 (102 of 230) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-nmr-4 (101 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-almo-1 almo-x.inp -137.653122944336559 OK ( 3.08 sec) almo-guess.inp -137.653042893416256 OK ( 7.59 sec) almo-scf.inp -137.652214083887657 OK ( 8.18 sec) almo-d.inp -85.963944793639385 OK ( 14.90 sec) almo-fullx.inp -137.653899517584335 OK ( 3.81 sec) almo-fullx-then-scf.inp -137.653043387705878 OK ( 6.06 sec) almo-then-wannier.inp -137.653091046048417 OK ( 4.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-almo-1 (90 of 230) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-pol (103 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 2.79 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 2.29 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 3.08 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 2.72 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 2.69 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 2.82 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 3.13 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 2.80 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 3.11 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 2.87 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 2.65 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 3.19 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 3.79 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 3.14 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 10.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-nmr-1 (88 of 230) done in 59.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668871713 OK ( 7.10 sec) Al2O3.inp -202.455703790513326 OK ( 5.03 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 3.66 sec) Co_complex.inp -134.129933980761962 OK ( 1.96 sec) N3_rp_md.inp -270.165560049587043 OK ( 12.79 sec) N3_dp_md.inp -270.165693708851677 OK ( 13.32 sec) N3_rp_dp_md.inp -270.165612978410138 OK ( 13.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/SE/regtest-3-4 (92 of 230) done in 61.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 0.88 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818487 OK ( 5.03 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106187 OK ( 1.92 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 1.57 sec) multipole_dipole.dbg_f_real.inp -0.386351982869721 OK ( 2.55 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345748 OK ( 2.85 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 1.99 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 4.94 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621586 OK ( 3.47 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.64 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.31 sec) multipole_ch_dip.dbg_st.inp 0.0000000140 OK ( 2.04 sec) multipole_ch_dip_qu.dbg_st.inp 0.0000000363 OK ( 1.30 sec) multipole_ch_qu.dbg_st.inp 0.0000000514 OK ( 1.08 sec) multipole_charge.dbg_st.inp 0.0000000017 OK ( 0.29 sec) multipole_dip_qu.dbg_st.inp 0.0000000326 OK ( 1.13 sec) multipole_dipole.dbg_st.inp 0.0000000107 OK ( 1.87 sec) multipole_quadrupole.dbg_st.inp 0.0000000579 OK ( 2.49 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 0.97 sec) water_charge_array.inp -0.396436748361E-03 OK ( 1.18 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 0.78 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 0.89 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 1.33 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 1.31 sec) argon_atprop.inp -0.211229963864E+00 OK ( 1.09 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 1.31 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 3.94 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 1.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-1-4 (91 of 230) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-ps-implicit-1-2 (105 of 230) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-6 (104 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 19.07 sec) JAC_us.inp -0.123302841454E+03 OK ( 19.57 sec) JAC_gen.inp -0.125331681881E+03 OK ( 20.73 sec) arginine.inp 0.109450724370E+00 OK ( 0.33 sec) arginine0.inp 0.115267385339E+00 OK ( 0.20 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.19 sec) water_reord.inp 0.183700943310E-02 OK ( 1.15 sec) phenobenz.inp 0.218738848257E+00 OK ( 0.35 sec) liquid.inp -0.857747949868E+02 OK ( 1.90 sec) wat125.inp -0.201482786158E+01 OK ( 0.55 sec) wat125_Tanneal.inp 125.767 OK ( 0.56 sec) wat125_Tanneal_restart.inp 443.013 OK ( 0.59 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 0.85 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.11 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.09 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.34 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 1.33 sec) acn-2.inp - OK ( 0.86 sec) H2OFe-5_75-2.inp - OK ( 0.72 sec) I3.inp 0.130398739829E+02 OK ( 0.27 sec) water_tip4p.inp -0.111390529409E-01 OK ( 1.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-5 (87 of 230) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-dft-vdw-corr-2 (107 of 230) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/SE/regtest-2-1 (106 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641278972 OK ( 8.13 sec) Si_bulk8-2.inp -31.297821641228513 OK ( 8.04 sec) Si_bulk8-3.inp -31.297821641271330 OK ( 9.03 sec) Si_bulk8-4.inp -31.297821641274435 OK ( 8.25 sec) Si_bulk8-5.inp -31.297821639607587 OK ( 8.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-dft-filtermat (100 of 230) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-sparsity (108 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833308079 OK ( 7.97 sec) cu2cl6_m3_std.inp -169.43148292260017 OK ( 7.82 sec) cu2cl6_m1_clp6cud9.inp -183.98920658853126 OK ( 7.88 sec) cu2cl6_m3_clp6cud9.inp -183.76051966167640 OK ( 7.57 sec) o2.inp -31.67129696553289 OK ( 10.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-bs (99 of 230) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-admm-2 (109 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931218 OK ( 4.63 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832472 OK ( 6.08 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710761742 OK ( 1.01 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850055908 OK ( 0.99 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290239776 OK ( 0.38 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605728788 OK ( 1.86 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854821465 OK ( 1.16 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835238 OK ( 6.58 sec) CH_GV09_1.0.inp -4.43307760725235 OK ( 10.91 sec) H2O_GV09_1.0.inp -13.36025091212361 OK ( 11.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-hole-funct (96 of 230) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-double-hybrid-2 (110 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453730 OK ( 0.43 sec) H2O-32-dftb-ls-8.inp -65.156509052448342 OK ( 0.37 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112359 OK ( 0.30 sec) H2_curvy-1.inp -27.808687287777051 OK ( 1.96 sec) H2_curvy-2.inp -27.808687287777040 OK ( 6.00 sec) H2_curvy-3.inp -27.808687287777044 OK ( 2.17 sec) H2O-chebyshev-01.inp -32.574187281046825 OK ( 1.19 sec) H2O-ewindow-01.inp -17.178459065016835 OK ( 7.87 sec) H2O-dft-ecube.inp -51.496123150108950 OK ( 6.26 sec) H2O-dipole.inp 0.48621123 OK ( 4.59 sec) H2O-restart-write.inp -51.496123150108943 OK ( 4.38 sec) H2O-restart-read.inp -51.496123419141654 OK ( 1.92 sec) H2O-restart-read-curvy.inp -51.496124074418269 OK ( 2.63 sec) H2O-curvy-prop.inp -17.163926787927863 OK ( 4.83 sec) H2O-dftb-tc2-1.inp -65.156509353902862 OK ( 0.33 sec) H2O-dftb-tc2-2.inp -65.156509348964946 OK ( 0.42 sec) ch4_DIIS-TRS4.inp -7.995026750654132 OK ( 0.67 sec) cho_DIIS-TRS4.inp -22.137028020221504 OK ( 1.11 sec) C_TRS4.inp -5.308573461763196 OK ( 2.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-dm-ls-scf-3 (95 of 230) done in 58.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636385556992 OK ( 16.86 sec) H2O_H2_pbe_mp2.inp -18.317851247003496 OK ( 21.51 sec) H2O_H2_pbe_rpa_restart.inp -18.361086670577862 OK ( 9.35 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805911887 OK ( 52.86 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711926 OK ( 8.67 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558199 OK ( 8.87 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244876 OK ( 15.11 sec) H2O_H2_pbe_grid.inp -18.324624975505770 OK ( 14.87 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387298 OK ( 7.45 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378219 OK ( 6.78 sec) H_H_given_embed.inp -0.490806789474799 OK ( 2.51 sec) H2O_H2_pbe_baerends_uks.inp -18.324676016766304 OK ( 25.62 sec) H2O_H2_pbe_FAB.inp -18.382658543410596 OK ( 22.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-embed (63 of 230) done in 219.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216396101 OK ( 3.39 sec) si8_broy_kry.inp -31.06534449845304 OK ( 5.31 sec) si8_broy_kry_r.inp -31.06537126804639 OK ( 10.97 sec) H2O-meta-mindisp.inp -0.171442928644E+02 OK ( 3.36 sec) H2O-meta-mindisp2.inp -0.171500041399E+02 OK ( 3.72 sec) si8_broy_lsd.inp -31.14863007675819 OK ( 5.59 sec) md-01.inp -0.116386167908E+01 OK ( 5.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-gpw-7 (102 of 230) done in 41.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-ot-2 N3-1.inp -29.59821176173585 OK ( 0.52 sec) N3-2.inp -29.65932125330036 OK ( 1.92 sec) N3-3.inp -29.49104040695229 OK ( 2.76 sec) N3-4.inp -29.21393266860923 OK ( 2.53 sec) N3-5.inp -29.50636857428371 OK ( 4.22 sec) N3-6.inp -29.47155900787456 OK ( 2.33 sec) N3-7.inp -29.34245996479241 OK ( 2.90 sec) N3-8.inp -27.49588880549507 OK ( 1.90 sec) N3-9.inp -29.51855157570578 OK ( 1.62 sec) N3-10.inp -29.76885496572520 OK ( 1.10 sec) H2O-sic-ad-1.inp -16.09479367270069 OK ( 0.74 sec) H2O-sic-ad-2.inp -16.19211475612121 OK ( 0.97 sec) H-1.inp -0.48747822927140 OK ( 0.35 sec) H-2.inp -0.48747588716604 OK ( 0.42 sec) H2O-1.inp -15.42239209734336 OK ( 0.41 sec) H2O.inp -17.16150637178043 OK ( 1.50 sec) H2O-dist-1.inp -34.28553811387584 OK ( 0.67 sec) H2O-dist-2.inp -34.28553811387585 OK ( 0.87 sec) H2O-dist-3.inp -34.28553811387584 OK ( 0.78 sec) H2O-dist-4.inp -34.28553811387586 OK ( 0.64 sec) H2O-dist-8.inp -33.47012389900127 OK ( 0.32 sec) H2_trip.inp -0.71619563505473 OK ( 0.82 sec) C-sic-1.inp -5.25260234791281 OK ( 1.75 sec) C-sic-2.inp -5.28420620593518 OK ( 1.08 sec) C_ot.inp -5.33746454516253 OK ( 0.73 sec) C_fermi.inp -5.34109284627944 OK ( 0.42 sec) Al_fermi.inp -8.17296838750618 OK ( 2.04 sec) H2O-plan-2.inp - OK ( 1.95 sec) H2O-plan-3.inp - OK ( 18.32 sec) H2O-broy.inp -15.92280592861540 OK ( 0.53 sec) H2O-dist-17.inp -33.47012389900127 OK ( 0.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-ot-2 (89 of 230) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-admm-dm (113 of 230) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-dm-ls-scf-1 (112 of 230) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-md-extrap (114 of 230) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/SE/regtest (111 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.01 sec) O2.inp -23.350344185743452 OK ( 2.25 sec) H2O-3.inp -23.374149178307931 OK ( 7.84 sec) N3-rp_colvar.inp -270.215634431171679 OK ( 10.48 sec) Periclase.inp -44.998481897024703 OK ( 3.04 sec) Periclase_2.inp -42.823082232496290 OK ( 6.49 sec) H2O-MNDO-KDSOd.inp -351.37908064005404 OK ( 2.43 sec) LM-KSDO.inp -5270.28169316245112 OK ( 5.24 sec) LM-KSDO-D.inp -5270.37710158079972 OK ( 6.87 sec) SiO2.inp -2190.75485621982853 OK ( 10.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/SE/regtest-3-2 (98 of 230) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-double-hybrid-3 (115 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 0.82 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 3.09 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 2.31 sec) o2-gapw-uks-1.inp 0.754508E+03 OK ( 6.50 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 0.71 sec) c2h2_list-1.inp 0.287924E+03 OK ( 4.09 sec) no_list-1.inp 0.111932E+04 OK ( 4.30 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 4.88 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 7.63 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 3.08 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 1.91 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 2.55 sec) o2-gapw-uks-restart-1.inp 0.754417E+03 OK ( 6.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-nmr-4 (101 of 230) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-ps-implicit-2-3 (116 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 2.60 sec) MC_QS_restart.inp -51.34909000 OK ( 2.88 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 1.15 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 1.28 sec) GEMC_swap_box1.inp 0.55872200 OK ( 3.94 sec) canonical.inp 0.55333815 OK ( 0.17 sec) canonical_bias.inp 0.38566238 OK ( 0.46 sec) virial.inp -.723498E+03 OK ( 0.53 sec) hmc.inp -2.49775342 OK ( 20.19 sec) MC_QS_cluster.inp -123.50714373337348 OK ( 41.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/MC/regtest (97 of 230) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-gpw-2-2 (117 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.12 sec) H2OandI-dangchang.inp -0.264972264737E+01 OK ( 15.53 sec) deca_cg.inp -0.710872118265616 OK ( 0.38 sec) deca_sc.inp -0.252779471272460 OK ( 0.64 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.05 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.09 sec) nacl_cg.inp -160.303854183949881 OK ( 1.98 sec) nacl_sc.inp -160.303854183861347 OK ( 3.75 sec) quartz_cg.inp 0.110910625643E+02 OK ( 15.71 sec) quartz_sc.inp 0.110910625668E+02 OK ( 15.45 sec) flibe.inp -0.117512040363E+01 OK ( 0.24 sec) fli_small1.inp 1.310083443876858 OK ( 0.04 sec) fli_small2.inp -0.280532103030175 OK ( 0.03 sec) fli_small3.inp -0.204261021617205 OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-pol (103 of 230) done in 60.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273358 OK ( 0.06 sec) c2h4.inp -311.78373390456750 OK ( 0.14 sec) ch2o.inp -475.58698781898664 OK ( 0.11 sec) ch4.inp -180.05471494670991 OK ( 0.07 sec) ch4-restart.inp -180.05471494670991 OK ( 0.03 sec) h2o.inp -348.56201315272017 OK ( 0.21 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.45 sec) h2op.inp -325.35457974557704 OK ( 0.07 sec) hcn.inp -346.49686119222838 OK ( 0.11 sec) hf.inp -499.98506659307856 OK ( 0.23 sec) nh4.inp -256.98965446201584 OK ( 0.11 sec) st.inp -2068.33296097918947 OK ( 0.81 sec) ch4-ot.inp -180.05385433112963 OK ( 0.32 sec) h2o_lsd-ot.inp -348.56201309940326 OK ( 4.97 sec) O-ROKS.inp -316.09951999999998 OK ( 0.04 sec) O2-ROKS.inp -641.56947944509795 OK ( 0.37 sec) NO2-ROKS.inp -746.41195758854053 OK ( 0.31 sec) hf_z.inp -499.28113628477740 OK ( 0.22 sec) h2o_meta.inp -0.127588615393E+02 OK ( 2.49 sec) H2O-PDDG.inp -327.87747718063770 OK ( 0.05 sec) b2h6_pm6.inp -191.26932146375535 OK ( 0.25 sec) ch2o_pm6.inp -440.23051289700749 OK ( 0.20 sec) hcn_pm6.inp -314.52868313880833 OK ( 0.25 sec) md.inp -233.396761017509334 OK ( 3.66 sec) O2-ROKS-PM6.inp -580.14588779285600 OK ( 0.60 sec) hcl.inp -279.22122951626676 OK ( 3.28 sec) hcl_ot.inp -279.22471953340619 OK ( 10.30 sec) hcl_z.inp -279.21403016786405 OK ( 3.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/SE/regtest-2-1 (106 of 230) done in 43.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587664 OK ( 1.12 sec) Ar-ref-2.inp -42.09263109461516 OK ( 1.43 sec) Ar-ref-3.inp -42.11488990470016 OK ( 9.22 sec) Ar-ref-4.inp -42.28547136845752 OK ( 12.27 sec) Ar-ref-5.inp -42.11488990470016 OK ( 4.42 sec) Ar-ref-6.inp -42.28547136845753 OK ( 5.55 sec) Ar-ref-7.inp -42.28547136845757 OK ( 6.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-sparsity (108 of 230) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-epr-1 (118 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 1.98 sec) dftd3_t5.inp -0.00012095226817 OK ( 2.09 sec) dftd3_t6.inp -84.2986351038 OK ( 4.17 sec) dftd3_t7.inp -84.2986244998 OK ( 3.85 sec) dftd3_t8.inp -0.00115782786021 OK ( 6.58 sec) dftd3_t9.inp -0.00115772641844 OK ( 2.55 sec) dftd3_t10.inp -0.00117296325816 OK ( 2.67 sec) dftd3_t11.inp -84.2986400085 OK ( 4.65 sec) dftd3_t12.inp -0.00117296325816 OK ( 2.67 sec) dftd3_t13.inp -0.00045037056834 OK ( 0.66 sec) dftd3_t14.inp -0.00022349123009 OK ( 0.96 sec) argon01.inp -85.04629442522656 OK ( 1.73 sec) argon02.inp -85.20827670474659 OK ( 1.53 sec) argon03.inp -84.84223598446212 OK ( 2.52 sec) argon04.inp -84.50690854765949 OK ( 1.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-dft-vdw-corr-2 (107 of 230) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-hybrid-3 (121 of 230) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-3 (120 of 230) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-4 (119 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596212970 OK ( 14.20 sec) hellium-pbe-4A.inp -4.96152027219956 OK ( 28.34 sec) hellium-pbe-5A.inp -4.96149931114539 OK ( 25.79 sec) ethylene-pbe-4A.inp -26.56120428551343 OK ( 17.53 sec) furane-pbe-4A.inp -80.83277822270709 OK ( 46.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-pod (86 of 230) done in 135.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-excl-R (122 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-md-extrap extrap-1.inp -34.29743948288448 OK ( 1.35 sec) extrap-2.inp -34.29743973262727 OK ( 1.61 sec) extrap-3.inp -34.29743973259223 OK ( 1.69 sec) extrap-4.inp -23.96820372058745 OK ( 1.85 sec) extrap-5.inp -34.29743973259222 OK ( 1.54 sec) extrap-6.inp -34.29743996643140 OK ( 1.49 sec) extrap-7.inp -24.76644638274716 OK ( 1.56 sec) extrap-8.inp -34.29743818524956 OK ( 1.59 sec) extrap-9.inp -34.29743969070998 OK ( 1.96 sec) extrap-10.inp -34.29743973259222 OK ( 1.71 sec) extrap-1-far.inp -34.03789137521022 OK ( 1.56 sec) extrap-2-far.inp -34.03789135561564 OK ( 1.47 sec) extrap-3-far.inp -34.03789135566731 OK ( 1.71 sec) extrap-4-far.inp -34.03789135566569 OK ( 1.60 sec) extrap-5-far.inp -34.03789135566729 OK ( 2.12 sec) extrap-6-far.inp -34.03789123925032 OK ( 1.66 sec) extrap-7-far.inp -34.03789133026788 OK ( 1.60 sec) extrap-8-far.inp -34.03789135566645 OK ( 1.38 sec) extrap-9-far.inp -34.03789156693588 OK ( 1.75 sec) extrap-10-far.inp -34.03789135566731 OK ( 1.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-md-extrap (114 of 230) done in 40.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246289275 OK ( 7.37 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080372850 OK ( 8.30 sec) CH3-BP-CAUCHY.inp -7.36936246289275 OK ( 7.47 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080372850 OK ( 8.92 sec) CH4-BP-MO_DIAG.inp -8.07859057522374 OK ( 5.68 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522375 OK ( 4.50 sec) CH4-BP-NONE.inp -8.07630758920068 OK ( 4.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-admm-2 (109 of 230) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-excl-G (124 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797546 OK ( 8.16 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672462 OK ( 9.87 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209011 OK ( 11.11 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230253 OK ( 2.17 sec) Ar_neumann.inp -21.07453252008566 OK ( 26.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-ps-implicit-1-2 (105 of 230) done in 61.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055041159 OK ( 1.40 sec) H2-big-2.inp -27.808422055528290 OK ( 1.33 sec) H2-big-3.inp -27.808586398678834 OK ( 1.41 sec) H2-big-4.inp -27.808505168773831 OK ( 1.61 sec) H2-big-5.inp -18.233645147453615 OK ( 0.66 sec) H2-big-6.inp -18.233645147453615 OK ( 0.55 sec) H2-big-7.inp -27.808422055041149 OK ( 2.79 sec) H2-big-8.inp -27.808422055041152 OK ( 2.60 sec) H2-big-9.inp -27.808395635731483 OK ( 1.59 sec) H2-big-10.inp -27.861568449871591 OK ( 5.81 sec) H2-big-11.inp -27.861590393669786 OK ( 12.57 sec) H2-big-12.inp -27.808422055041149 OK ( 1.61 sec) H2O-32-se-ls-2.inp -91.844809918019422 OK ( 1.24 sec) H2-big-nimages.inp -27.808422055041159 OK ( 1.50 sec) H2O-32-dftb-ls-2.inp -32.574187281046832 OK ( 0.30 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537354 OK ( 0.99 sec) H2O-32-dftb-ls-3.inp -65.156508566365304 OK ( 0.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-dm-ls-scf-1 (112 of 230) done in 44.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 1.57 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 1.29 sec) JAC_distr.inp -0.123353543684E+03 OK ( 21.89 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.41 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.10 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 1.33 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.56 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 3.55 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.81 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.26 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.10 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 0.64 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 0.57 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 0.76 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 1.32 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 1.40 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 1.17 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 1.16 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 1.22 sec) cubane_15.inp 0.1143720633 OK ( 0.53 sec) cubane_0.inp 0.1143720633 OK ( 0.59 sec) cf_genpot_debug.inp - OK ( 0.24 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 2.12 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 1.36 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.60 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.08 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.09 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.07 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.44 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.44 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.45 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.40 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-6 (104 of 230) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-lrigpw (126 of 230) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-lrigpw-2 (127 of 230) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/ATOM/regtest-2 (125 of 230) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QMMM/QS/regtest-3 (123 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/SE/regtest H2O-MNDO.inp -351.41062851273358 OK ( 0.13 sec) c2h4.inp -311.78373390456750 OK ( 0.08 sec) ch2o.inp -475.58698781898784 OK ( 0.23 sec) ch4.inp -180.05471494670991 OK ( 0.09 sec) ch4-restart.inp -180.05471494670991 OK ( 0.13 sec) h2o.inp -348.56201315272000 OK ( 0.21 sec) h2o_lsd.inp -348.56201315083564 OK ( 0.39 sec) h2op.inp -325.35457974557704 OK ( 0.12 sec) hcn.inp -346.49686119222838 OK ( 0.08 sec) hf.inp -499.98506659307861 OK ( 0.26 sec) nh4.inp -256.98965446201612 OK ( 0.18 sec) st.inp -2068.33296092822411 OK ( 0.80 sec) ch4-ot.inp -180.05385433112988 OK ( 0.28 sec) h2o_lsd-ot.inp -348.56201309940354 OK ( 5.12 sec) O-ROKS.inp -316.09951999999998 OK ( 0.06 sec) O2-ROKS.inp -641.56947944509670 OK ( 0.56 sec) NO2-ROKS.inp -746.41195754911780 OK ( 0.34 sec) c2h4_rm1.inp -306.76506723638983 OK ( 0.09 sec) h2op_2.inp -329.25843416312529 OK ( 0.92 sec) h2po4.inp -2630.34613336731400 OK ( 3.51 sec) geom.inp -5484.98115383717322 OK ( 6.46 sec) b2h6_pm6.inp -191.26932146375574 OK ( 0.33 sec) ch2o_pm6.inp -440.23051289700857 OK ( 0.31 sec) hcn_pm6.inp -314.52868313880725 OK ( 0.19 sec) H2O-MNDOD.inp -351.41062850631897 OK ( 0.30 sec) hcl.inp -277.98253318495529 OK ( 0.08 sec) brcl.inp -421.70439235613446 OK ( 0.09 sec) sih_x.inp -96.26092844300443 OK ( 0.10 sec) sih_y.inp -96.26092844300446 OK ( 0.06 sec) tio.inp -349.24954119989445 OK ( 0.11 sec) tio_noheader.inp -349.24954119989445 OK ( 0.16 sec) H2O-MNDO-si.inp -351.41062850810101 OK ( 0.07 sec) H2O-MNDO-si-nc.inp -351.41062851273358 OK ( 0.07 sec) h2o_gks.inp -312.50238362395925 OK ( 0.09 sec) h2o_gks_p.inp -312.50255232278306 OK ( 1.14 sec) h2o_gks_e.inp -312.28506268669122 OK ( 0.95 sec) ice-ewald-mol.inp -2502.02061965270059 OK ( 0.55 sec) ice-ewald-nomol.inp -2502.02061965270059 OK ( 0.51 sec) ice-ewald-r_cut.inp -2502.01852258319195 OK ( 0.53 sec) dimer_atprop.inp -697.08211512092100 OK ( 0.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/SE/regtest (111 of 230) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-admm-3 (128 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245524878 OK ( 7.73 sec) CH3-BP-NONE_DM.inp -7.36784986949230 OK ( 6.99 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787150447 OK ( 8.54 sec) CH4-BP-NONE_DM.inp -8.07630758920086 OK ( 5.42 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364429 OK ( 5.52 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448824590 OK ( 4.62 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554813 OK ( 5.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-admm-dm (113 of 230) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-gw-cubic (129 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.407240364456371 OK ( 24.99 sec) H2O_DSD-BLYP.inp -76.445481876244088 OK ( 28.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-double-hybrid-2 (110 of 230) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-double-hybrid-1 (130 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.418589977568658 OK ( 17.61 sec) CH3_B2PLYP_allelec.inp -39.776989558289053 OK ( 24.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-double-hybrid-3 (115 of 230) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-mp2-4 (131 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134796 OK ( 26.48 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400041278 OK ( 14.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-ps-implicit-2-3 (116 of 230) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-sym-3 (132 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674841392 OK ( 5.68 sec) H2O-meta.inp -17.16168353864567 OK ( 3.96 sec) H2O-meta_res0.inp -17.16173774136354 OK ( 1.80 sec) H2O-meta_res1.inp -17.16200759021188 OK ( 1.07 sec) H2O-meta_res2.inp -17.16019189138903 OK ( 2.40 sec) H2O-meta_res3.inp -17.16211383661781 OK ( 2.49 sec) H2O-tpss.inp -34.47564039699694 OK ( 1.71 sec) H2O-tpss_new.inp -34.47564039699694 OK ( 1.59 sec) farming.inp - OK ( 5.03 sec) H2O-meta_coord.inp -0.171568202244E+02 OK ( 4.32 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 2.54 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 2.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-gpw-2-2 (117 of 230) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-gpw-6-4 (133 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.18 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 ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.17 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 -0.040180698535282 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.21 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 ( 0.18 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 ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.17 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 ( 0.15 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 ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.15 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.18 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 ( 0.17 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.18 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 ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.17 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-2019-08-23_19-02-57/tests/Fist/regtest-excl-R (122 of 230) done in 28.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.24 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 0.69 sec) nh3-meta-ref.inp - OK ( 0.42 sec) nh3-meta-ref2.inp - OK ( 0.12 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 0.62 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 0.52 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 0.61 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 0.60 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 0.60 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 0.69 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 0.98 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.07 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.23 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.22 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.20 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.16 sec) H2O-restraint_3x3.inp 0.769155421055E-03 OK ( 0.07 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.21 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.26 sec) loop.inp -0.110975214201E+01 OK ( 0.46 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.17 sec) cyhex.inp 0.334467445119E-01 OK ( 0.18 sec) cycbut.inp 0.146699955633E+00 OK ( 0.22 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.12 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.08 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.11 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.11 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.09 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.09 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.12 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.09 sec) acn_respa.inp -0.161228239673E+00 OK ( 0.93 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.17 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.36 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.23 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.18 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.25 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 0.55 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 0.64 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.16 sec) H2O-restraint_2r.inp 0.232271778519E-03 OK ( 0.13 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 0.53 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 0.72 sec) nh3-meta-walks_1r.inp 0.955868401521E-02 OK ( 0.77 sec) nh3-meta-walks_2r.inp 0.146633526480E-01 OK ( 0.60 sec) H2O-meta-combine.inp 0.103117811762E-02 OK ( 0.16 sec) lewis.inp -25.423499443424976 OK ( 0.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-4 (119 of 230) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-5-vib (135 of 230) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/LIBTEST (134 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.18 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 ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.18 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 ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.15 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.21 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.15 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.16 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 ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.18 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 ( 0.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-excl-G (124 of 230) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-hfx-stress (136 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.26 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.38 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.29 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.72 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.24 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.37 sec) al2o3.inp -0.281494799779E+03 OK ( 0.82 sec) al2o3-res.inp -0.281518554272E+03 OK ( 2.54 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.38 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.39 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.40 sec) nh3_dist_npt.inp -0.612567549412E+00 OK ( 0.51 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.23 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.26 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.26 sec) cu_eam_3.inp -0.089118611086518 OK ( 2.72 sec) NaCl.inp -0.754271873807E+02 OK ( 0.61 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.48 sec) water_2_TS.inp -0.0007023080 OK ( 3.06 sec) water_2_TS_CG.inp -0.0034700359 OK ( 6.70 sec) argon.inp -0.0001787063 OK ( 2.07 sec) 2d_pot.inp -0.3565450054 OK ( 0.05 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.36 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.32 sec) ace_ala_nme-amber.inp -0.1257394724 OK ( 0.50 sec) agpt.inp -0.292077327941E+01 OK ( 0.62 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.14 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-2019-08-23_19-02-57/tests/Fist/regtest-3 (120 of 230) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-admm-1 (137 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.24 sec) He_1.inp -1.399307796698 OK ( 0.03 sec) He_2.inp -1.336212351224 OK ( 0.03 sec) He_3.inp -1.416270865184 OK ( 0.03 sec) He_4.inp -1.344280962964 OK ( 0.03 sec) He_5.inp -1.408879880907 OK ( 0.03 sec) F_1.inp -24.171954774816 OK ( 0.10 sec) F_2.inp -24.171954774816 OK ( 0.08 sec) F_3.inp -24.171954774816 OK ( 0.09 sec) F_4.inp -23.517790822115 OK ( 0.06 sec) F_5.inp -23.437623684262 OK ( 0.07 sec) U.inp -25598.253318868879 OK ( 5.34 sec) Ru.inp -15.9518066199 OK ( 2.38 sec) Ru_basis.inp -15.951806619855 OK ( 0.09 sec) Ru_conf.inp -15.9897774741 OK ( 3.80 sec) atom_1.inp -0.462506882641 OK ( 0.06 sec) atom_2.inp -0.356859139125 OK ( 0.07 sec) atom_3.inp -0.462506882641 OK ( 0.06 sec) atom_4.inp -0.146531730136 OK ( 0.07 sec) atom_5.inp -0.462506882641 OK ( 0.12 sec) atom_c1.inp -0.460470116001 OK ( 0.03 sec) atom_c2.inp -0.348633649362 OK ( 0.03 sec) atom_c3.inp -0.460470116001 OK ( 0.04 sec) atom_c4.inp -0.038182392054 OK ( 0.03 sec) atom_c5.inp -0.460470116001 OK ( 0.03 sec) slater_0.inp -2.847630187388 OK ( 0.01 sec) slater_1.inp -526.292493965898 OK ( 0.01 sec) slater_2.inp -24.243036046116 OK ( 0.23 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 ( 0.05 sec) slater_6.inp 3762956.0629514181 OK ( 0.17 sec) slater_7.inp -2.8616551247 OK ( 0.74 sec) slater_8.inp -0.1875976021 OK ( 0.05 sec) slater_9.inp -525.7615443522 OK ( 0.23 sec) slater_10.inp -2.841058209720 OK ( 0.01 sec) Hg.inp -19601.624766751313 OK ( 2.72 sec) C.inp -37.799871796427 OK ( 0.23 sec) C_ADMM.inp -37.758721798835 OK ( 0.20 sec) C_tpss.inp -37.801438870459 OK ( 0.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/ATOM/regtest-2 (125 of 230) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-sym-4 (138 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 7.24 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 9.01 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 8.97 sec) NO2-EPR-keys-1.inp -0.137161E-02 OK ( 6.51 sec) H2Om.inp -75.90112324269238 OK ( 6.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-epr-1 (118 of 230) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-sym-2 (139 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166135154 OK ( 0.67 sec) C4H10-qmmm-gauss-1.inp -27.99615935895865 OK ( 0.45 sec) C4H10-qmmm-gauss-2.inp -14.5644203759 OK ( 0.56 sec) C4H10-qmmm-gauss-3.inp -16.28646466218864 OK ( 1.18 sec) C4H10-qmmm-gauss-4.inp -14.20640099629949 OK ( 1.21 sec) C4H10-qmmm-gauss-5.inp -14.20640099629949 OK ( 1.22 sec) C4H10-qmmm-gauss-6.inp -14.20640099629962 OK ( 1.35 sec) C4H10-qmmm-gauss-7.inp -14.93841856898771 OK ( 1.26 sec) C4H10-qmmm-gauss-9.inp -14.5593809075 OK ( 0.73 sec) C4H10-qmmm-gauss-10.inp -58.7819435512 OK ( 0.74 sec) C4H10-qmmm-gauss-11.inp -69.4186451941 OK ( 1.62 sec) C11H24-qmmm-gauss-0.inp -27.4305594837 OK ( 1.65 sec) sio2-qmmm-gauss-1.inp -487.25602647620713 OK ( 1.61 sec) sio2-qmmm-gauss-2.inp -487.31898447629749 OK ( 1.50 sec) sio2-qmmm-gauss-3.inp -488.02714101493734 OK ( 0.99 sec) constr.inp -28.2314151412 OK ( 2.72 sec) C4H10-qmmm-gauss-12.inp -14.20640099629964 OK ( 1.23 sec) constr_hb_mm.inp -30.72831524242599 OK ( 2.07 sec) constr_hb_qm.inp -30.55019251857211 OK ( 2.14 sec) water_3_dist.inp -0.171314409831E+02 OK ( 1.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QMMM/QS/regtest-3 (123 of 230) done in 32.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.05 sec) c_27_CdSb.inp - OK ( 0.05 sec) c_27_Cementite.inp - OK ( 0.09 sec) c_27_CNCl.inp - OK ( 0.06 sec) c_27_Co2Si.inp - OK ( 0.08 sec) c_27_CrB.inp - OK ( 0.06 sec) c_27_Cu3Sb.inp - OK ( 0.08 sec) c_27_CuSbS2.inp - OK ( 0.09 sec) c_27_CuTe.inp - OK ( 0.04 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 ( 0.08 sec) c_27_GeS.inp - OK ( 0.06 sec) c_27_gPu.inp - OK ( 0.03 sec) c_27_HgCl2.inp - OK ( 0.06 sec) c_27_I2.inp - OK ( 0.03 sec) c_27_KCNS.inp - OK ( 0.08 sec) c_27_MgB2C2.inp - OK ( 0.19 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 ( 0.05 sec) c_27_ReSi2.inp - OK ( 0.05 sec) c_27_Sb2O3.inp - OK ( 0.08 sec) c_27_Sb2S3.inp - OK ( 0.09 sec) c_27_sGa.inp - OK ( 0.03 sec) c_27_SnS.inp - OK ( 0.05 sec) c_27_SSi2.inp - OK ( 0.06 sec) c_27_TiO2.inp - OK ( 0.13 sec) c_27_TiS2.inp - OK ( 0.06 sec) c_27_TlF.inp - OK ( 0.04 sec) c_28_aHg.inp - OK ( 0.02 sec) c_28_arsenic.inp - OK ( 0.03 sec) c_28_bPo.inp - OK ( 0.03 sec) c_28_CO.inp - OK ( 0.04 sec) c_28_corundum.inp - OK ( 0.06 sec) c_28_CoU.inp - OK ( 0.05 sec) c_28_CuPt.inp - OK ( 0.05 sec) c_28_Ga4Ni.inp - OK ( 0.08 sec) c_28_NH3.inp - OK ( 0.08 sec) c_28_NiSSb.inp - OK ( 0.10 sec) c_29_Al12W.inp - OK ( 0.07 sec) c_29_aN2.inp - OK ( 0.04 sec) c_29_BC8.inp - OK ( 0.03 sec) c_29_bixbyite.inp - OK ( 0.23 sec) c_29_SC16.inp - OK ( 0.07 sec) c_29_skutterudite.inp - OK ( 0.08 sec) c_2_aPu.inp - OK ( 0.06 sec) c_2_Cf.inp - OK ( 0.03 sec) c_2_P2I4.inp - OK ( 0.03 sec) c_31_aMn.inp - OK ( 0.17 sec) c_31_AsCu3S4.inp - OK ( 0.11 sec) c_31_C3Pu2.inp - OK ( 0.10 sec) c_31_cl16.inp - OK ( 0.05 sec) c_31_Cu5Zn8.inp - OK ( 0.15 sec) c_31_Fe4C.inp - OK ( 0.06 sec) c_31_MgAgAs.inp - OK ( 0.10 sec) c_31_MgSnCu4.inp - OK ( 0.09 sec) c_31_SiF4.inp - OK ( 0.08 sec) c_31_sulvanite.inp - OK ( 0.09 sec) c_31_zincblende.inp - OK ( 0.07 sec) c_32_Ag2O.inp - OK ( 0.06 sec) c_32_aPo.inp - OK ( 0.04 sec) c_32_aReO3.inp - OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-sym-3 (132 of 230) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-sym-5 (141 of 230) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-gapw-3 (140 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223442 OK ( 6.73 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401847 OK ( 3.01 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312666 OK ( 2.88 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702226 OK ( 8.51 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245494997 OK ( 2.44 sec) Li-hybrid-MCY3.inp -7.46323602712932 OK ( 11.13 sec) Ne-hybrid-MCY3.inp -128.86159937487150 OK ( 6.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-hybrid-3 (121 of 230) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-ri-laplace-mp2 (142 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198121 OK ( 4.99 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522376 OK ( 4.58 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105474 OK ( 4.93 sec) CH4-BP-CAUCHY.inp -8.07859057522375 OK ( 4.49 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105474 OK ( 4.94 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554813 OK ( 5.61 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003351063 OK ( 5.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-admm-3 (128 of 230) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-sym-1 (143 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557463601 OK ( 10.80 sec) H2O_ADMM_MP2.inp -17.275288074987238 OK ( 25.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-mp2-4 (131 of 230) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-cdft-4-3 (144 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155212712433777 OK ( 14.54 sec) H2O_B2PLYP.inp -76.418606876210731 OK ( 26.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-double-hybrid-1 (130 of 230) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-1-2 (145 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664195 OK ( 1.62 sec) c8_broy.inp -43.77621008751751 OK ( 1.62 sec) c8_broy_gop.inp -44.22132785405820 OK ( 3.07 sec) c8_broy_gapw.inp -41.31719460954841 OK ( 3.11 sec) c8_broy_gapw_gop.inp -41.82739236902297 OK ( 6.90 sec) Ne_nlcc_md.inp -70.15254024270205 OK ( 4.83 sec) c8_broy_elpa.inp -43.77621008751576 OK ( 1.71 sec) Ne_GAPW_nlcc_md.inp -70.17028025545554 OK ( 4.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-gpw-6-4 (133 of 230) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-1-3 (146 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-gw-cubic G0W0_H2O_PBE0.inp 16.66 OK ( 6.39 sec) G0W0_H2O_PBE_periodic.inp 15.50 OK ( 20.13 sec) G0W0_OH_PBE.inp 11.65 OK ( 10.06 sec) G0W0_kpoints_H2O.inp 15.20 OK ( 6.52 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 2.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-gw-cubic (129 of 230) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-cdft-diag (147 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.06 sec) c_8_Fe2P.inp - OK ( 0.07 sec) c_8_gSe.inp - OK ( 0.02 sec) c_8_Ni3S2.inp - OK ( 0.04 sec) c_9_LiNbO3.inp - OK ( 0.07 sec) c_9_moissanite.inp - OK ( 0.10 sec) c_9_NiS.inp - OK ( 0.05 sec) c_s24_CrCl3.inp - OK ( 0.10 sec) G_C1.inp - OK ( 0.04 sec) G_C2h.inp - OK ( 0.02 sec) G_C2.inp - OK ( 0.02 sec) G_C2v.inp - OK ( 0.02 sec) G_C3h.inp - OK ( 0.03 sec) G_C3.inp - OK ( 0.02 sec) G_C3v.inp - OK ( 0.02 sec) G_C4h.inp - OK ( 0.03 sec) G_C4.inp - OK ( 0.05 sec) G_C4v.inp - OK ( 0.02 sec) G_C5h.inp - OK ( 0.02 sec) G_C5.inp - OK ( 0.01 sec) G_C5v.inp - OK ( 0.02 sec) G_C6h.inp - OK ( 0.02 sec) G_C6.inp - OK ( 0.05 sec) G_C6v.inp - OK ( 0.02 sec) G_C7h.inp - OK ( 0.03 sec) G_C7.inp - OK ( 0.03 sec) G_C7v.inp - OK ( 0.02 sec) G_C8h.inp - OK ( 0.03 sec) G_C8.inp - OK ( 0.03 sec) G_C8v.inp - OK ( 0.02 sec) G_Ci.inp - OK ( 0.03 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 ( 0.03 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 ( 0.02 sec) G_D4d.inp - OK ( 0.04 sec) G_D4h.inp - OK ( 0.02 sec) G_D4.inp - OK ( 0.01 sec) G_D5d.inp - OK ( 0.02 sec) G_D5h.inp - OK ( 0.02 sec) G_D5.inp - OK ( 0.01 sec) G_D6d.inp - OK ( 0.02 sec) G_D6h.inp - OK ( 0.02 sec) G_D6.inp - OK ( 0.02 sec) G_D7d.inp - OK ( 0.02 sec) G_D7h.inp - OK ( 0.02 sec) G_D7.inp - OK ( 0.02 sec) G_D8d.inp - OK ( 0.02 sec) G_D8h.inp - OK ( 0.02 sec) G_D8.inp - OK ( 0.09 sec) G_Dinfh.inp - OK ( 0.02 sec) G_Ih.inp - OK ( 0.02 sec) G_I.inp - OK ( 0.08 sec) G_Kh.inp - OK ( 0.02 sec) G_Oh.inp - OK ( 0.02 sec) G_O.inp - OK ( 0.04 sec) G_S4.inp - OK ( 0.02 sec) G_S6.inp - OK ( 0.02 sec) G_S8.inp - OK ( 0.02 sec) G_Td.inp - OK ( 0.02 sec) G_Th.inp - OK ( 0.02 sec) G_T.inp - OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-sym-5 (141 of 230) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-rtp-2 (148 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.13 sec) wat_freq_norot.inp 1736.710173 OK ( 0.13 sec) wat_freq_freeze.inp -37.593284 OK ( 0.09 sec) wat_mode_sel.inp 3370.325146 OK ( 0.09 sec) wat_mode_sel_range.inp 1736.718534 OK ( 0.09 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.39 sec) N3dye_geoopt.inp 0.5616272352 OK ( 14.38 sec) N3dye_vib_bfgs.inp 1503.830436 OK ( 3.35 sec) N3dye_vib_bfgs2.inp 1721.151825 OK ( 1.19 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.35 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.23 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.32 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 1.20 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-5-vib (135 of 230) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-gpw-6-3 (149 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.05 sec) c_17_rutile.inp - OK ( 0.06 sec) c_17_sCrFe.inp - OK ( 0.28 sec) c_17_SeTl.inp - OK ( 0.04 sec) c_17_Si2U3.inp - OK ( 0.08 sec) c_17_SiU3.inp - OK ( 0.05 sec) c_17_TCC.inp - OK ( 0.06 sec) c_17_ThH2.inp - OK ( 0.05 sec) c_17_V4Zn5.inp - OK ( 0.08 sec) c_17_zircon.inp - OK ( 0.10 sec) c_1_AsKSe2.inp - OK ( 0.10 sec) c_1_FeS2.inp - OK ( 0.08 sec) c_21_bainite.inp - OK ( 0.11 sec) c_21_bquartz.inp - OK ( 0.07 sec) c_21_CrSi2.inp - OK ( 0.04 sec) c_21_Mg2Ni.inp - OK ( 0.06 sec) c_22_Al5C3N.inp - OK ( 0.12 sec) c_22_bgraphite.inp - OK ( 0.04 sec) c_22_BN.inp - OK ( 0.04 sec) c_22_moissanite4.inp - OK ( 0.06 sec) c_22_moissanite6.inp - OK ( 0.09 sec) c_22_wurzite.inp - OK ( 0.04 sec) c_23_calcite.inp - OK ( 0.07 sec) c_23_Fe2P.inp - OK ( 0.07 sec) c_23_KAgCN2.inp - OK ( 0.11 sec) c_24_aLa.inp - OK ( 0.04 sec) c_24_AlB4Mg.inp - OK ( 0.07 sec) c_24_AlCCr2.inp - OK ( 0.07 sec) c_24_AlN3Ti4.inp - OK ( 0.11 sec) c_24_AsTi.inp - OK ( 0.05 sec) c_24_BNk.inp - OK ( 0.05 sec) c_24_CaCu5.inp - OK ( 0.08 sec) c_24_CaIn2.inp - OK ( 0.04 sec) c_24_CMo.inp - OK ( 0.07 sec) c_24_CoSn.inp - OK ( 0.05 sec) c_24_Ctb.inp - OK ( 0.04 sec) c_24_Cu2Te.inp - OK ( 0.06 sec) c_24_CuS.inp - OK ( 0.08 sec) c_24_graphite.inp - OK ( 0.05 sec) c_24_hcpA3.inp - OK ( 0.03 sec) c_24_idealo.inp - OK ( 0.04 sec) c_24_InNi2.inp - OK ( 0.06 sec) c_24_lavesC14.inp - OK ( 0.06 sec) c_24_lavesC36.inp - OK ( 0.17 sec) c_24_Li3N.inp - OK ( 0.06 sec) c_24_LiBC.inp - OK ( 0.06 sec) c_24_londsalite.inp - OK ( 0.04 sec) c_24_MoS2.inp - OK ( 0.05 sec) c_24_Na3As.inp - OK ( 0.05 sec) c_24_Ni3Sn.inp - OK ( 0.06 sec) c_24_NiAs.inp - OK ( 0.05 sec) c_24_sHex.inp - OK ( 0.03 sec) c_24_tridymite.inp - OK ( 0.07 sec) c_24_W2B5.inp - OK ( 0.11 sec) c_25_AgAuSe.inp - OK ( 0.09 sec) c_25_AlPS4.inp - OK ( 0.07 sec) c_25_BaS3.inp - OK ( 0.08 sec) c_27_aIrV.inp - OK ( 0.04 sec) c_27_aNp.inp - OK ( 0.06 sec) c_27_aS.inp - OK ( 0.13 sec) c_27_aU.inp - OK ( 0.03 sec) c_27_bP.inp - OK ( 0.05 sec) c_27_C3Cr7.inp - OK ( 0.21 sec) c_27_CaCl2.inp - OK ( 0.04 sec) c_27_CaTiO3.inp - OK ( 0.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-sym-2 (139 of 230) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-15 (150 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.23 sec) c_32_B6Cu.inp - OK ( 0.07 sec) c_32_BaHg11.inp - OK ( 0.14 sec) c_32_bcc.inp - OK ( 0.04 sec) c_32_bcristobalite.inp - OK ( 0.15 sec) c_32_Ca33Ge.inp - OK ( 0.16 sec) c_32_Ca7Ge.inp - OK ( 0.24 sec) c_32_causterite.inp - OK ( 0.21 sec) c_32_cferrite.inp - OK ( 0.70 sec) c_32_Cr23C6.inp - OK ( 0.48 sec) c_32_Cr3Si.inp - OK ( 0.08 sec) c_32_CsCl.inp - OK ( 0.06 sec) c_32_Cu2Mg.inp - OK ( 0.17 sec) c_32_Cu3Au.inp - OK ( 0.10 sec) c_32_diamond.inp - OK ( 0.10 sec) c_32_F3W3C.inp - OK ( 0.33 sec) c_32_fcc.inp - OK ( 0.13 sec) c_32_ferrite.inp - OK ( 0.18 sec) c_32_fluorite.inp - OK ( 0.21 sec) c_32_Ga4Ni3.inp - OK ( 0.29 sec) c_32_hausterite.inp - OK ( 0.18 sec) c_32_Heusler.inp - OK ( 0.34 sec) c_32_hferrite16.inp - OK ( 0.14 sec) c_32_hferrite54.inp - OK ( 0.18 sec) c_32_La2O3.inp - OK ( 0.10 sec) c_32_NaCl.inp - OK ( 0.23 sec) c_32_NbO.inp - OK ( 0.06 sec) c_32_NiTi2.inp - OK ( 0.27 sec) c_32_Pt3O4.inp - OK ( 0.09 sec) c_32_Sb2Tl7.inp - OK ( 0.12 sec) c_32_Si34.inp - OK ( 0.29 sec) c_32_Si46.inp - OK ( 0.22 sec) c_32_spinel.inp - OK ( 0.26 sec) c_32_UB12.inp - OK ( 0.22 sec) c_3_Te.inp - OK ( 0.03 sec) c_4_PbZrO3.inp - OK ( 0.04 sec) c_5_AgAuTe4.inp - OK ( 0.06 sec) c_5_AlCl3.inp - OK ( 0.06 sec) c_5_AsCu3S4.inp - OK ( 0.10 sec) c_5_aSe.inp - OK ( 0.15 sec) c_5_AsGa.inp - OK ( 0.04 sec) c_5_AsK3S4.inp - OK ( 0.12 sec) c_5_Au5Mn2.inp - OK ( 0.05 sec) c_5_AuTe2.inp - OK ( 0.07 sec) c_5_B2Pd5.inp - OK ( 0.07 sec) c_5_bSe.inp - OK ( 0.07 sec) c_5_CdTe.inp - OK ( 0.03 sec) c_5_CeNiC2.inp - OK ( 0.06 sec) c_5_CuO.inp - OK ( 0.05 sec) c_5_FeCaSi2O6.inp - OK ( 0.11 sec) c_5_GeS2.inp - OK ( 0.07 sec) c_5_HgBr2.inp - OK ( 0.04 sec) c_5_KClO3.inp - OK ( 0.09 sec) c_5_NiTi.inp - OK ( 0.04 sec) c_5_O2.inp - OK ( 0.02 sec) c_5_P84.inp - OK ( 0.39 sec) c_5_PdSn2.inp - OK ( 0.06 sec) c_5_Pu.inp - OK ( 0.07 sec) c_5_ZrO2.inp - OK ( 0.08 sec) c_7_AgZn.inp - OK ( 0.06 sec) c_7_BiI3.inp - OK ( 0.04 sec) c_7_cubane.inp - OK ( 0.09 sec) c_7_FeTiO3.inp - OK ( 0.08 sec) c_7_PdAl.inp - OK ( 0.16 sec) c_8_AlF3.inp - OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-sym-4 (138 of 230) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-hybrid-2 (151 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.09 sec) c_10_Al3Ni2.inp - OK ( 0.04 sec) c_10_aSm.inp - OK ( 0.05 sec) c_10_BaPtSb.inp - OK ( 0.05 sec) c_10_bB.inp - OK ( 0.77 sec) c_10_Bi2Te3.inp - OK ( 0.04 sec) c_10_bO2.inp - OK ( 0.03 sec) c_10_CaC6.inp - OK ( 0.05 sec) c_10_caswellsiverite.inp - OK ( 0.07 sec) c_10_Fe7W6.inp - OK ( 0.08 sec) c_10_H3Ho.inp - OK ( 0.13 sec) c_10_hgraphite.inp - OK ( 0.04 sec) c_10_LiNbO3.inp - OK ( 0.06 sec) c_10_Mo2B5.inp - OK ( 0.06 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 ( 0.07 sec) c_13_PdS.inp - OK ( 0.07 sec) c_13_Te4Ti5.inp - OK ( 0.05 sec) c_14_cristaobalite.inp - OK ( 0.06 sec) c_14_keatite.inp - OK ( 0.16 sec) c_14_ST12.inp - OK ( 0.05 sec) c_15_BaS3.inp - OK ( 0.05 sec) c_15_chalcopyrite.inp - OK ( 0.06 sec) c_15_PZT.inp - OK ( 0.04 sec) c_15_stannite.inp - OK ( 0.09 sec) c_17_Al2Cu.inp - OK ( 0.06 sec) c_17_Al3Ti.inp - OK ( 0.06 sec) c_17_Al3Zr.inp - OK ( 0.07 sec) c_17_Al4Ba.inp - OK ( 0.05 sec) c_17_anatase.inp - OK ( 0.06 sec) c_17_aPa.inp - OK ( 0.03 sec) c_17_AsCuSiZr.inp - OK ( 0.11 sec) c_17_AuCu.inp - OK ( 0.05 sec) c_17_B50.inp - OK ( 0.32 sec) c_17_bBeO.inp - OK ( 0.06 sec) c_17_BCT5Si.inp - OK ( 0.04 sec) c_17_bNp.inp - OK ( 0.03 sec) c_17_bSn.inp - OK ( 0.03 sec) c_17_bU.inp - OK ( 0.07 sec) c_17_Cu2Sb.inp - OK ( 0.05 sec) c_17_CuTi3.inp - OK ( 0.05 sec) c_17_Ga2Hf.inp - OK ( 0.05 sec) c_17_gCuTi.inp - OK ( 0.05 sec) c_17_HoCoGa5.inp - OK ( 0.04 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 ( 0.08 sec) c_17_MoB.inp - OK ( 0.08 sec) c_17_MoSi2.inp - OK ( 0.04 sec) c_17_N2.inp - OK ( 0.02 sec) c_17_NbNi8.inp - OK ( 0.06 sec) c_17_NbP.inp - OK ( 0.05 sec) c_17_PbO.inp - OK ( 0.03 sec) c_17_PPr4.inp - OK ( 0.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-sym-1 (143 of 230) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-dm-ls-scf-2 (152 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679E+00 OK ( 13.41 sec) ch3.inp 2.83902801E+01 OK ( 5.79 sec) ch4-admm.inp -7.10695116E+00 OK ( 11.46 sec) h2o.inp 1.26297507E+01 OK ( 4.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-hfx-stress (136 of 230) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-cdft-4-2 (153 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731283681 OK ( 10.49 sec) H2_tz2p_lri_diag.inp -1.05776908391463 OK ( 3.15 sec) H2_tz2p_lri_ot.inp -1.10263848157874 OK ( 3.35 sec) O2_opt_lribas.inp 0.0001055025 OK ( 3.87 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 3.96 sec) O2_debug_ints.inp - OK ( 3.80 sec) H2O_lri_stress.inp -17.14960221353892 OK ( 2.68 sec) H2O_lri_inv_autoselect.inp -17.14529622380405 OK ( 1.38 sec) H2O_lri_shg.inp -10.25090613732853 OK ( 1.62 sec) H2O_lri_molopt.inp -17.16069005202292 OK ( 12.56 sec) H2O_lri_ppl.inp 0.00096169 OK ( 11.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-lrigpw (126 of 230) done in 63.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-gapw-3 CO.inp -113.27555193628920 OK ( 3.19 sec) CO_xastpxhh.inp -103.60211898341235 OK ( 8.32 sec) CO_xastpval.inp -113.27555193676167 OK ( 0.73 sec) CO_xastpxhh_loclist.inp -89.94440214386049 OK ( 1.44 sec) CO_xes_core1homo0.inp -112.77416154443803 OK ( 3.93 sec) CO_xes_core0.5.inp -103.51266887220336 OK ( 7.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-gapw-3 (140 of 230) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/DFTB/regtest-nonscc (154 of 230) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-2 (155 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/LIBTEST test_01.inp - OK ( 5.83 sec) test_02.inp - OK ( 1.93 sec) test_pw.inp - OK ( 0.18 sec) test_pw_02.inp - OK ( 0.01 sec) test_pw_03.inp - OK ( 0.01 sec) test_pw_04.inp - OK ( 11.97 sec) test_pw_05.inp - OK ( 0.01 sec) test_cp_fm_gemm_01.inp - OK ( 0.10 sec) test_cp_fm_gemm_02.inp - OK ( 0.14 sec) eig.inp - OK ( 0.01 sec) dbcsr_mm_blas.inp - OK ( 0.09 sec) dbcsr_multistack.inp - OK ( 0.29 sec) dbcsr_types.inp - OK ( 0.24 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.40 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.37 sec) dbcsr_blocks_03.inp 21561533688.640675 OK ( 0.32 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.39 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.29 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.21 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.22 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.21 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.20 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.22 sec) dbcsr_io_1.inp - OK ( 0.08 sec) dbcsr_order_N.inp 1910924.8949438259 OK ( 4.40 sec) test_eri_mme_accuracy.inp - OK ( 1.34 sec) test_eri_mme_accuracy_longrange.inp - OK ( 1.55 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 1.25 sec) test_eri_mme_performance.inp - OK ( 3.60 sec) test_minimax.inp - OK ( 0.79 sec) test_shg_integrals_01.inp - OK ( 2.00 sec) test_shg_integrals_02.inp - OK ( 0.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/LIBTEST (134 of 230) done in 48.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615057 OK ( 1.88 sec) HeH-cdft-newton-fd1.inp -2.432124887113958 OK ( 6.31 sec) HeH-cdft-md-newton-1-1.inp -2.438122049206440 OK ( 3.69 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661478038 OK ( 5.21 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661477899 OK ( 4.47 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966301759 OK ( 4.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-cdft-4-3 (144 of 230) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/SE/regtest-4 (156 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2148543016 OK ( 4.12 sec) si8_lsd_broy_wc_list.inp 992.1692767370 OK ( 3.91 sec) si8_lsd_broy_wc_list_rst.inp 991.9475503850 OK ( 4.07 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 3.91 sec) c8_kerker.inp -44.11857062837850 OK ( 0.97 sec) c8_pmix.inp -43.56688833744322 OK ( 0.88 sec) c8_pmix_gapw.inp -41.11266625407769 OK ( 1.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-gpw-6-3 (149 of 230) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QMMM/QS/regtest-shell-pol (158 of 230) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-nmr-5 (157 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.006619055781798 OK ( 17.84 sec) RI_laplace_MP2_CH3.inp -7.261684323126701 OK ( 21.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-ri-laplace-mp2 (142 of 230) done in 41.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 1.23 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 1.18 sec) water_3_dist.inp -0.146090953012E-03 OK ( 1.15 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.30 sec) water_hbonds_dist.inp 0.757996144597E-04 OK ( 1.15 sec) ethene.inp 0.300193181240E-02 OK ( 0.28 sec) butane.inp 0.465913117368E-01 OK ( 1.00 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.41 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.30 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.46 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.35 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.33 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.35 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.31 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.29 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.14 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.34 sec) h2po4.inp -0.793833783008E+01 OK ( 0.66 sec) multi_psf.inp -0.379512460146E+01 OK ( 1.64 sec) multi_frag.inp -0.417322869047E+01 OK ( 4.02 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 3.31 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.12 sec) water_intern.inp 0.326709021725E-02 OK ( 0.06 sec) argon_msst.inp 0.400621469679E+03 OK ( 0.11 sec) argon_msst_damped.inp 0.393987889378E+03 OK ( 0.13 sec) h2.inp 0.0031286159 OK ( 0.01 sec) h2_parse.inp 0.0031286159 OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-1-2 (145 of 230) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-stress (159 of 230) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-hirshfeld (160 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 1.06 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 1.58 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 1.26 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 1.05 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 1.17 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 1.06 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 0.59 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 1.03 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 0.49 sec) H2-rtp-efield.inp -0.82968796540245 OK ( 1.52 sec) H2-emd-efield.inp -0.894866854822E+00 OK ( 2.27 sec) H2-emd-efield-ramp.inp -0.886674608725E+00 OK ( 2.17 sec) H2-emd-efield-custom.inp -0.902238072010E+00 OK ( 1.84 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349550 OK ( 1.02 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701466985 OK ( 3.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-rtp-2 (148 of 230) done in 27.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38600291155890 OK ( 11.49 sec) 2H2O_dpa_2.inp -34.38595423241640 OK ( 11.04 sec) 2H2O_dpa_3.inp -34.38555801060370 OK ( 12.71 sec) 2H2O_dpa_4.inp -34.32111677395301 OK ( 8.66 sec) 2H2O_dpa_5.inp -34.38555810637383 OK ( 17.01 sec) 2H2O_dpa_6.inp -34.32111664523213 OK ( 13.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-lrigpw-2 (127 of 230) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QMMM/QS/regtest-image (161 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.34 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.48 sec) H+.inp 0.016349647995117 OK ( 0.60 sec) ef.inp 0.000237442973528 OK ( 0.02 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.30 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.07 sec) multipole_charge.inp -15.287642442896619 OK ( 0.06 sec) multipole_charge_check.inp -15.287641646632455 OK ( 0.05 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 ( 2.02 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 1.52 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855536 OK ( 2.26 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717447 OK ( 2.90 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400946 OK ( 0.81 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 0.86 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783034 OK ( 4.81 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514105129 OK ( 3.15 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.16 sec) multipole_charge.dbg_f_real.inp -0.445548301020534 OK ( 1.39 sec) multipole_charge.dbg_f_rec.inp -0.448621623307337 OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-1-3 (146 of 230) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/NEB/regtest-4 (162 of 230) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-meta (163 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246289275 OK ( 6.86 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246289275 OK ( 6.82 sec) CH3-BP-NONE.inp -7.36784986949232 OK ( 6.84 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794174099 OK ( 7.91 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636704019 OK ( 6.76 sec) CH3-BP-NO_CORR_GAPW.inp -38.83876742762529 OK ( 9.01 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 7.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-admm-1 (137 of 230) done in 55.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977777 OK ( 0.43 sec) ace_ala_nme_pm6_01.inp -67.527159993648183 OK ( 1.78 sec) ace_ala_nme_pm6_02.inp -67.527159993648183 OK ( 1.69 sec) ace_ala_nme_pm6_03.inp -67.527159993648183 OK ( 1.84 sec) ace_ala_nme_pm6_04.inp -67.527160019355051 OK ( 0.98 sec) ace_ala_nme_pm6_05.inp -67.527160019355051 OK ( 0.94 sec) ace_ala_nme_pm6_06.inp -67.527160019355279 OK ( 1.01 sec) ace_ala_nme_pm6_07.inp -67.527154480494573 OK ( 1.61 sec) ace_ala_nme_pm6_08.inp -67.527152167718668 OK ( 1.75 sec) ace_ala_nme_pm6_09.inp -67.527151251020769 OK ( 1.70 sec) ace_ala_nme_pm6_10.inp -67.527164560790197 OK ( 0.88 sec) ace_ala_nme_pm6_11.inp -67.527164857033085 OK ( 1.04 sec) ace_ala_nme_pm6_12.inp -67.527164857033085 OK ( 0.92 sec) H2O-32-dftb-trs4.inp -32.574186126112366 OK ( 0.35 sec) H2O-32-dftb-ls-5.inp -65.156508922082040 OK ( 0.57 sec) H2O-32-dftb-ls-6.inp -65.156509160977791 OK ( 0.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-dm-ls-scf-2 (152 of 230) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-mp2-2 (164 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581142 OK ( 3.06 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728380 OK ( 4.56 sec) CH3-hybrid-handh-lsd.inp -39.50416074421450 OK ( 3.58 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535644 OK ( 3.90 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303293 OK ( 3.73 sec) NE-hybrid-HSE03-lda.inp -128.91384797313998 OK ( 3.89 sec) NE-hybrid-HSE06-lda.inp -128.80112152310463 OK ( 3.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-hybrid-2 (151 of 230) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-gpw-2-1 (166 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615057 OK ( 1.71 sec) HeH-cdft-newton-fd1backward.inp -2.80098856512914 OK ( 1.57 sec) HeH-cdft-newton-fd2.inp -2.71320137918173 OK ( 2.04 sec) HeH-cdft-newton-fd1central.inp -2.76357382085343 OK ( 2.27 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852467515458 OK ( 5.61 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516493 OK ( 1.15 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211811925575 OK ( 7.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-cdft-4-2 (153 of 230) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-dft-vdw-corr-1 (167 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.12 sec) ch2o-2.inp -5.82159061359820 OK ( 0.13 sec) ch2o-3.inp -5.81373413468792 OK ( 0.13 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 ( 0.03 sec) h2-3.inp -0.70875565358819 OK ( 0.03 sec) h2-4.inp -0.71042952969308 OK ( 0.13 sec) h2o-32_1.inp -131.08636939008764 OK ( 0.71 sec) h2o-32_2.inp -131.07999691054351 OK ( 0.67 sec) h2o-32_3.inp -131.07520911566397 OK ( 0.41 sec) h2o-32_4.inp -131.07520911521172 OK ( 2.59 sec) MoS.inp -2.99616182900092 OK ( 0.40 sec) n2.inp -4.86560729572791 OK ( 0.59 sec) s2.inp -4.83731808711857 OK ( 0.15 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.09 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.44 sec) h2o-32_atprop.inp -131.08636939008764 OK ( 0.65 sec) co2_1.inp -8.55586246566686 OK ( 0.07 sec) co2_2.inp -8.55586246566685 OK ( 0.05 sec) co2_3.inp -8.55586246566685 OK ( 0.04 sec) si_kp1.inp -10.06358203475393 OK ( 0.75 sec) si_kp2.inp - OK ( 9.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/DFTB/regtest-nonscc (154 of 230) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QMMM/DFTB/regtest (168 of 230) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-ot-refine-2 (165 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.33 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.33 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.34 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.34 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.36 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.34 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.26 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.33 sec) fixed_points.inp 17.200199874623507 OK ( 0.01 sec) mtd_test0.inp -0.752844452887E-02 OK ( 6.07 sec) mtd_test0_hill.inp -0.827793953455E-02 OK ( 5.98 sec) mtd_test0_cuthill.inp -0.876148634914E-02 OK ( 5.98 sec) mtd_test0_hillslow.inp -0.975271933343E-02 OK ( 5.96 sec) mtd_test0_cuthillslow.inp -0.980794744891E-02 OK ( 6.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-15 (150 of 230) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QMMM/xTB/regtest (169 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429174797 OK ( 8.79 sec) input_shell.inp -178.836492432746724 OK ( 9.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QMMM/QS/regtest-shell-pol (158 of 230) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-gpw-9 (170 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.30 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.40 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.32 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.10 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.08 sec) H2O-32_SPME_res_2.inp -0.589934803324E+00 OK ( 0.09 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.11 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.14 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.33 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.16 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.56 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.14 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.10 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.28 sec) water_IPBV.inp -0.774426618721E+01 OK ( 0.74 sec) water_IPBV_flex.inp -0.642809999464E+01 OK ( 0.57 sec) sod.inp 0.119421504330E+02 OK ( 0.23 sec) sod2.inp 0.119421504330E+02 OK ( 0.19 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 0.99 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 1.07 sec) nacl_wat.inp -0.911029622425E+01 OK ( 2.20 sec) H2O-ST_debug.inp 0.0000019833 OK ( 5.78 sec) H2O-32_SPME_fixed_clv.inp -0.802202744327E-04 OK ( 0.28 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.28 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 4.00 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 3.59 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-2 (155 of 230) done in 33.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/SE/regtest-4 4ring1.inp -596.99320481436609 OK ( 2.08 sec) 4ring2.inp -596.99253708574588 OK ( 2.16 sec) 5ring1.inp -747.21035426292133 OK ( 2.00 sec) 5ring2.inp -747.21035426293577 OK ( 2.13 sec) 5ring3.inp -747.20965558443982 OK ( 2.01 sec) 6ring1.inp -896.90110401255129 OK ( 2.22 sec) 6ring2.inp -896.90118006227215 OK ( 2.29 sec) 6ring3.inp -896.90058084917689 OK ( 2.00 sec) 6ring4.inp -896.90057395779047 OK ( 2.15 sec) 6ring5.inp -896.90289319869919 OK ( 2.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/SE/regtest-4 (156 of 230) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-cdft-4-1 (172 of 230) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QMMM/QS/regtest-gapw (171 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641576939 OK ( 0.38 sec) htest_2.inp -17.14603641576940 OK ( 0.37 sec) htest_3.inp -17.14603641576939 OK ( 0.48 sec) htest_4.inp -17.14603641576940 OK ( 0.43 sec) htest_5.inp -17.14603641576940 OK ( 0.91 sec) htest_6.inp -17.14603641576940 OK ( 0.88 sec) htest_7.inp -17.13771713040776 OK ( 0.55 sec) htest_8.inp -17.13771713040777 OK ( 0.52 sec) htest_9.inp -17.13771713040776 OK ( 1.13 sec) hlsd_1.inp -16.81101156919300 OK ( 0.98 sec) hlsd_2.inp -16.81101156919302 OK ( 1.05 sec) hlsd_3.inp -16.81101156919301 OK ( 0.84 sec) hlsd_4.inp -16.81101156919300 OK ( 1.01 sec) hlsd_5.inp -16.81101156919301 OK ( 1.09 sec) hlsd_6.inp -16.80070757657566 OK ( 0.92 sec) hlsd_7.inp -16.80070757657569 OK ( 1.27 sec) hlsd_8.inp -16.80070757657569 OK ( 1.30 sec) hlsd_9.inp -16.80070757657568 OK ( 1.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-hirshfeld (160 of 230) done in 23.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.432173E-02 OK ( 2.18 sec) LiH-stress-lda-uks.inp -5.413E-02 OK ( 4.77 sec) LiH-stress-pbe-rks.inp 3.105924E-01 OK ( 3.85 sec) LiH-stress-pbe-uks.inp 1.151E-01 OK ( 7.14 sec) SiC-stress-pbe-nlcc.inp -1.846324E+01 OK ( 2.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-stress (159 of 230) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-1-1 (174 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 2.34 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 3.10 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 2.06 sec) o2-gapw-uks-1.inp 0.754427E+03 OK ( 6.39 sec) o2-gapw-uks-3.inp 0.106827E+04 OK ( 6.29 sec) o2-gapw-uks-4.inp 0.766188E+03 OK ( 3.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-nmr-5 (157 of 230) done in 27.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.524137 OK ( 6.45 sec) H2-vib_tc.inp -5.75148845 OK ( 5.77 sec) H2O-2.inp -17.14619644954590 OK ( 1.09 sec) H2O-3.inp -17.14553123459408 OK ( 1.04 sec) H2O-4.inp -17.14677584574921 OK ( 0.92 sec) ZrO.inp -62.20520122489678 OK ( 0.49 sec) Ar-12.inp -21.04251999575906 OK ( 0.95 sec) Ar-13.inp -21.12624107439709 OK ( 0.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-gpw-2-1 (166 of 230) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QMMM/QS/regtest-4 (173 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390000E+02 OK ( 20.93 sec) acid_water_meta.inp -79.84585655592817 OK ( 3.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-meta (163 of 230) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-14 (176 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.20 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.22 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.20 sec) wdimmc_nonscc.inp -4.10169797261567 OK ( 0.11 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 ( 0.19 sec) epc_4.inp -4.07358020377115 OK ( 0.31 sec) fdeb_1.inp - OK ( 1.32 sec) fdeb_2.inp - OK ( 1.02 sec) fdeb_3.inp - OK ( 0.77 sec) fdeb_4.inp - OK ( 1.26 sec) fdeb_5.inp - OK ( 0.94 sec) fdeb_6.inp - OK ( 0.96 sec) fdeb_7.inp - OK ( 1.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QMMM/DFTB/regtest (168 of 230) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-chi-1 (175 of 230) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-10 (177 of 230) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-ot-refine (178 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117666935 OK ( 0.32 sec) h2o_ot_chol_diis_1.inp -17.13847256793131 OK ( 0.44 sec) h2o_ot_lwdn_1.inp -17.09607220195587 OK ( 0.47 sec) h2o_ot_lwdn_diis_1.inp -17.13832134599279 OK ( 0.34 sec) o2_ot_chol_1.inp -31.70785812512160 OK ( 0.82 sec) o2_ot_chol_diis_1.inp -31.82229826057909 OK ( 0.48 sec) o2_ot_lwdn_1.inp -31.70373819277020 OK ( 0.48 sec) o2_ot_lwdn_diis_1.inp -31.81621403028392 OK ( 0.49 sec) h2o_ot_precond_2.inp -15.99989407894977 OK ( 0.16 sec) h2o_ot_precond_3.inp -15.99989407894977 OK ( 0.14 sec) h2o_ot_precond_5.inp -15.99918948158304 OK ( 0.19 sec) h2o_ot_precond_6.inp -15.99918948158304 OK ( 0.15 sec) h2o_ot_precond_7.inp -15.97103079410610 OK ( 0.14 sec) h2o_ot_precond_8.inp -15.97103079410609 OK ( 0.26 sec) h2o_ot_precond_10.inp -16.03148125381919 OK ( 0.14 sec) h2o_ot_precond_11.inp -16.03148125381919 OK ( 0.28 sec) no_ot_precond_2.inp -24.42342773825242 OK ( 0.19 sec) no_ot_precond_3.inp -24.42342773825242 OK ( 0.24 sec) no_ot_precond_5.inp -24.52785846603323 OK ( 0.41 sec) no_ot_precond_6.inp -24.52785846603321 OK ( 0.23 sec) no_ot_precond_7.inp -24.50843741738434 OK ( 0.21 sec) no_ot_precond_8.inp -24.50843741738434 OK ( 0.25 sec) no_ot_precond_10.inp -24.51330398784122 OK ( 0.23 sec) no_ot_precond_11.inp -24.51330398784122 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-ot-refine-2 (165 of 230) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-cdft-1 (179 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976103 OK ( 5.30 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976103 OK ( 5.99 sec) Cu-H2-qmmm-image-2.inp -1.15440438006382 OK ( 5.75 sec) Cu-H2-qmmm-image-3.inp -1.11673069976121 OK ( 8.42 sec) Cu-H2-qmmm-image-4.inp -1.11520145054302 OK ( 1.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QMMM/QS/regtest-image (161 of 230) done in 30.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260907 OK ( 3.45 sec) 2gly_IT-NEB-CV.inp -1.78745287531806 OK ( 4.99 sec) 2gly_IT-NEB-CV-res.inp -1.79824935524247 OK ( 1.80 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379295050053 OK ( 8.86 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84533535474509 OK ( 7.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/NEB/regtest-4 (162 of 230) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-mp2-1 (181 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.27 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.24 sec) wdimmc_scc.inp -5.76659939309740 OK ( 0.25 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 0.20 sec) epc_1.inp -5.77019903377017 OK ( 0.42 sec) epc_2.inp -5.77017237051011 OK ( 0.22 sec) epc_3.inp -5.77019903377017 OK ( 0.24 sec) epc_4.inp -5.77021119370205 OK ( 0.26 sec) fdeb_1.inp - OK ( 0.95 sec) fdeb_2.inp - OK ( 1.31 sec) fdeb_3.inp - OK ( 0.86 sec) fdeb_4.inp - OK ( 1.31 sec) fdeb_5.inp - OK ( 1.22 sec) fdeb_6.inp - OK ( 1.36 sec) fdeb_7.inp - OK ( 1.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QMMM/xTB/regtest (169 of 230) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-gapw-2 (182 of 230) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QMMM/SE/regtest_2 (180 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612482432 OK ( 13.47 sec) H2O-02.inp -17.157097357547684 OK ( 12.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-mp2-2 (164 of 230) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QMMM/QS/regtest-2-erf (183 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052094150 OK ( 2.77 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.24 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.07 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.07 sec) dftd2_t4.inp -0.02785607360072 OK ( 1.93 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.36 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.22 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.33 sec) dftd3src1.inp -0.02610167828267 OK ( 6.33 sec) dftd3src2.inp -0.01190472609911 OK ( 10.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-dft-vdw-corr-1 (167 of 230) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-md-lgvregion (184 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.21 sec) pot_input.inp 0.427871243040E-01 OK ( 0.04 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.11 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 ( 0.06 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.06 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 ( 0.11 sec) argon_muc.inp -0.417066334171E+00 OK ( 1.04 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 1.02 sec) argon.inp -0.211229963864E+00 OK ( 0.75 sec) argon_npt.inp -0.205974024480E+00 OK ( 0.81 sec) water_1.inp 0.374760458659E-02 OK ( 0.87 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.14 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.15 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.18 sec) water_2.inp 0.268336530288E-02 OK ( 0.98 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 0.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-1-1 (174 of 230) done in 16.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615057 OK ( 2.12 sec) HeH-cdft-secant.inp -2.43380161366955 OK ( 2.84 sec) HeH-cdft-broyden-bt1.inp -2.43247404298096 OK ( 4.23 sec) HeH-cdft-broyden-bt2.inp -2.43226496743063 OK ( 4.41 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270791734505 OK ( 3.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-cdft-4-1 (172 of 230) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-8 (186 of 230) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QMMM/QS/regtest-2-swave (185 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046728130 OK ( 2.25 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973525 OK ( 2.59 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475010 OK ( 6.84 sec) H2O-qmmm-hfx.inp -0.176043379385E+02 OK ( 7.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QMMM/QS/regtest-gapw (171 of 230) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-cdft-2 (187 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 0.82 sec) argon-nose.inp -0.169562375558E+00 OK ( 1.05 sec) argon-csvr.inp -0.170032262039E+00 OK ( 1.08 sec) argon-gle.inp -0.178882251343E+00 OK ( 1.08 sec) argon-gle_r.inp -0.170320310333E+00 OK ( 0.88 sec) water_mm3.inp 0.003534941656640 OK ( 0.01 sec) lamol.inp 0.734695738723E+00 OK ( 1.97 sec) imp_test_11.inp 0.804574647188983 OK ( 0.02 sec) imp_test_12.inp 0.804574647188983 OK ( 0.07 sec) imp_test_21.inp 0.804574647188983 OK ( 0.02 sec) imp_test_22.inp 0.804574647188983 OK ( 0.06 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 ( 0.05 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-2019-08-23_19-02-57/tests/Fist/regtest-14 (176 of 230) done in 16.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10962552566520 OK ( 21.07 sec) C2H4_GRRM.inp -13.92453880691045 OK ( 0.40 sec) h2o_GRRM.inp 1465.675518 OK ( 3.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-gpw-9 (170 of 230) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-almo-eda (188 of 230) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-gauss (189 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668711 OK ( 1.94 sec) water-cdft-1.inp 7.980507208154 OK ( 0.45 sec) water-cdft-2.inp 7.980507208154 OK ( 0.47 sec) water-cdft-3.inp 7.980507208154 OK ( 0.42 sec) water-cdft-4.inp 7.980507208154 OK ( 0.48 sec) water-cdft-5.inp 7.980507208154 OK ( 0.38 sec) water-cdft-6.inp 7.980507208154 OK ( 0.42 sec) water-cdft-9.inp 9.993315307080 OK ( 5.67 sec) water-cdft-7.inp 7.895327942825 OK ( 0.38 sec) water-cdft-8.inp 7.980463707323 OK ( 0.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-cdft-1 (179 of 230) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/SE/regtest-3-3 (190 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.16 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.17 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.25 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.21 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.15 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.14 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 0.61 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 0.64 sec) nh3-meta-2.inp 0.646119453294E-02 OK ( 0.52 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 0.66 sec) nh3-meta-4.inp 0.152944525814E-01 OK ( 1.10 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 1.43 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 1.40 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.29 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 0.96 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 0.90 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 0.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-10 (177 of 230) done in 18.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440731388 OK ( 2.72 sec) crys_per_qmmm_anal.inp -0.03306937241365 OK ( 2.49 sec) crys_per_qmmm_spln.inp -0.03306936676700 OK ( 2.42 sec) crys_per_qmmm_none.inp -0.08375440731412 OK ( 1.64 sec) acn-qmmm-re.inp -14.78512402428117 OK ( 0.91 sec) acn-conn-1.inp -291.98859623986260 OK ( 2.93 sec) wat_nacl.inp -16.691503876219254 OK ( 2.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QMMM/QS/regtest-4 (173 of 230) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-ot-1-vib (192 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 2.64 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 2.47 sec) O2-uks-chi-gpw-1.inp 0.102373E+03 OK ( 5.60 sec) O2-uks-chi-gpw-2.inp 0.102373E+03 OK ( 5.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-chi-1 (175 of 230) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-all-electron (193 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994162 OK ( 1.43 sec) NO2-ROKS.inp -203.77833570926910 OK ( 3.11 sec) C-levelshift.inp -37.44694658478213 OK ( 1.65 sec) H2-pbe-restart-run.inp -0.60698327541571 OK ( 5.03 sec) H2-pbe-restart-rerun.inp -0.60698327541577 OK ( 1.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-gapw-2 (182 of 230) done in 15.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 0.68 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 0.74 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 0.71 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 0.70 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.65 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 0.84 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 0.61 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 0.70 sec) Si_tersoff_qmmm.inp -3418.06809308978563 OK ( 5.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QMMM/SE/regtest_2 (180 of 230) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-hybrid-1 (194 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830622524 OK ( 1.13 sec) h2o_ot_refine_2.inp -17.09533893326596 OK ( 0.93 sec) h2o_ot_refine_diis_1.inp -17.16034285285233 OK ( 1.14 sec) h2o_ot_refine_diis_2.inp -17.13286784413786 OK ( 0.99 sec) o2_ot_refine_1.inp -31.50322326962441 OK ( 1.76 sec) o2_ot_refine_2.inp -31.29867256671145 OK ( 1.41 sec) o2_ot_refine_diis_1.inp -31.68975974949591 OK ( 1.74 sec) o2_ot_refine_diis_2.inp -31.26277230138734 OK ( 1.76 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 1.59 sec) o2_ot_refine_roks.inp -31.23722653728601 OK ( 1.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-ot-refine (178 of 230) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/FARMING/regtest-1 (195 of 230) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-epr-2 (191 of 230) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/FE/regtest-1 (196 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/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 ( 0.38 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560862245 OK ( 0.40 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633920 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602230405 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653664 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584684 OK ( 0.36 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178599 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069126080 OK ( 0.50 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474165066 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340555361 OK ( 0.36 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093563 OK ( 0.45 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456139047 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773840 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146546 OK ( 0.39 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718382165 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753631509 OK ( 0.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QMMM/QS/regtest-2-erf (183 of 230) done in 12.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235012396 OK ( 7.92 sec) Li.inp -7.442887463667664 OK ( 9.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-mp2-1 (181 of 230) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-9 (197 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/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 ( 0.07 sec) g_d.g_d.inp 0.002890736790409 OK ( 0.01 sec) g_d.p_d.inp 0.001676117356686 OK ( 0.01 sec) pcd.gcd.inp -0.210803365501400 OK ( 0.01 sec) pcd.pcd.inp -0.247802765044786 OK ( 0.01 sec) pc_.gcd.inp -0.186788602367862 OK ( 0.01 sec) pc_.gq_.inp -0.212546527552354 OK ( 0.01 sec) pc_.pcd.inp -0.190337985083343 OK ( 0.01 sec) pc_.pq_.inp -0.251871329336476 OK ( 0.01 sec) p_d.g_d.inp 0.001676117356686 OK ( 0.01 sec) p_d.p_d.inp 0.003912081049702 OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-gauss (189 of 230) done in 10.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350376127469 OK ( 1.35 sec) langevin_regions-2.inp -34.29677997265436 OK ( 1.33 sec) langevin_regions-3.inp -34.28350376127469 OK ( 1.46 sec) langevin_regions-4.inp -34.28727275621165 OK ( 1.53 sec) langevin_regions-5.inp -34.36743837328399 OK ( 2.03 sec) langevin_regions-6.inp -34.36335765695711 OK ( 1.88 sec) langevin_regions-7.inp -34.37404052082775 OK ( 1.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-md-lgvregion (184 of 230) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-as (200 of 230) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-ot-refine-3 (198 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130708 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329911 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208430418 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743675 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733718 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918724425 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301941 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786991166 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974590 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888606 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760649 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635717047 OK ( 0.37 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153532482 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491836 OK ( 0.36 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954617378 OK ( 0.37 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259602524 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799581 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QMMM/QS/regtest-2-swave (185 of 230) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-rtp-1 (201 of 230) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-11 (199 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/FARMING/regtest-1 farming-1.inp - OK ( 0.63 sec) farming-2.inp - OK ( 0.61 sec) farming-3.inp - OK ( 0.69 sec) farming-4.inp - OK ( 0.59 sec) farming-5.inp - OK ( 0.74 sec) farming-6.inp - OK ( 0.51 sec) farming-7.inp - OK ( 0.68 sec) farming-8.inp - OK ( 0.64 sec) farming-9.inp - OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/FARMING/regtest-1 (195 of 230) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-13 (202 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073641197 OK ( 12.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-almo-eda (188 of 230) done in 14.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615057 OK ( 1.80 sec) He+-noconstraint.inp -2.05007934458371 OK ( 0.43 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.47 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.41 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.56 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.31 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.47 sec) HeH-cdft-9.inp 0.000000000000 OK ( 0.56 sec) HeH-cdft-5.inp 0.1451730892961 OK ( 0.92 sec) HeH-cdft-6.inp 0.1451730892951 OK ( 1.06 sec) HeH-cdft-7.inp 0.1451730892956 OK ( 0.89 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.47 sec) HeH-cdft-10.inp -0.000000000000 OK ( 0.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-cdft-2 (187 of 230) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-nmr-3 (203 of 230) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/NEB/regtest-2 (204 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 2.94 sec) G87_2.inp -0.145433971013E+01 OK ( 3.13 sec) G96.inp -0.136974966200E+01 OK ( 3.38 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 2.99 sec) water.inp -0.217671791223E-04 OK ( 1.07 sec) water_vel.inp 0.326955141887E-03 OK ( 1.07 sec) water_2.inp 0.210987116850E-02 OK ( 0.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-8 (186 of 230) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-cdft-3-1 (205 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.53 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.32 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.24 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.56 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.48 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.30 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.52 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.45 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.26 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.34 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.46 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.34 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-9 (197 of 230) done in 10.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377880895 OK ( 1.90 sec) wfn_ex2.inp -636.12635360968147 OK ( 1.92 sec) wfn_ex3.inp -636.12635356503961 OK ( 2.04 sec) wfn_ex4.inp -636.12635359101137 OK ( 2.30 sec) H2O-4.inp -636.04298707499015 OK ( 3.45 sec) LiH.inp 1.045281E+01 OK ( 0.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/SE/regtest-3-3 (190 of 230) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-mom-1 (206 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 1.90 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 2.76 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 7.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-all-electron (193 of 230) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/NEB/regtest-1 (207 of 230) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-kind (208 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715681654 OK ( 0.45 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715681653 OK ( 0.50 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200231916 OK ( 0.81 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200231910 OK ( 0.94 sec) h2o_ot_refine_3.inp -17.08884672062652 OK ( 0.31 sec) h2o_ot_refine_4.inp -17.11857283462034 OK ( 0.31 sec) o2_ot_refine_3.inp -31.60858514412411 OK ( 0.65 sec) o2_ot_refine_4.inp -31.58768162894826 OK ( 0.51 sec) h2o_ot_precond_1.inp -16.05766867320427 OK ( 0.18 sec) h2o_ot_precond_2.inp -16.06790080245653 OK ( 0.19 sec) h2o_ot_precond_3.inp -16.02559849773784 OK ( 0.17 sec) h2o_ot_precond_4.inp -15.85782186381705 OK ( 0.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-ot-refine-3 (198 of 230) done in 10.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.26 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.27 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.36 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.28 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.28 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.28 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.34 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.35 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.29 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 ( 0.30 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.27 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-11 (199 of 230) done in 9.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 6.44 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 2.36 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 3.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-epr-2 (191 of 230) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-pao-3 (209 of 230) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/optimize_input/regtest-1 (210 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088566 OK ( 3.07 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104151 OK ( 3.13 sec) H2O-hybrid-pbe0.inp -76.31995335312669 OK ( 3.46 sec) H2O-hybrid-b3lyp.inp -76.37338940401852 OK ( 3.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-hybrid-1 (194 of 230) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-properties/resp (212 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564988 OK ( 1.98 sec) H2plus-rtp-1.inp -0.52809706564988 OK ( 0.87 sec) H2-rtp.inp -0.90223968349591 OK ( 1.07 sec) H2-emd.inp -0.902240019418E+00 OK ( 1.39 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 1.09 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 1.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-rtp-1 (201 of 230) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-nmr-2 (213 of 230) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-spin-spin-1 (211 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.10 sec) driver.inp 0.1072347063760515E+03 OK ( 0.34 sec) driver-restart.inp 0.1076965059321603E+03 OK ( 0.72 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/optimize_input/regtest-1 (210 of 230) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/SE/regtest-3-1 (214 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-as h2o.inp -17.12434837099558 OK ( 2.28 sec) be.inp -14.49107600944466 OK ( 9.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-as (200 of 230) done in 14.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 5.29 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 5.49 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 5.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/FE/regtest-1 (196 of 230) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-field (215 of 230) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/FE/regtest-3 (216 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153457 OK ( 0.89 sec) He_pao_initguess_exp.inp -2.888972913350901 OK ( 0.58 sec) He_pao_initguess_fock.inp -2.888972913350901 OK ( 0.64 sec) He_pao_initguess_rotinv.inp -2.888972913350901 OK ( 0.57 sec) He_pao_initguess_gth.inp -2.888972913350901 OK ( 0.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-pao-3 (209 of 230) done in 6.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-13 pc-222.inp -0.105177118522E+02 OK ( 7.32 sec) check_ex_14.inp 0.005020140884419 OK ( 0.06 sec) test_ex_14.inp 0.005020140884419 OK ( 0.07 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.06 sec) H2O2_auto_excl.inp 1.344430914415782 OK ( 0.01 sec) H2O2_topo_excl.inp 1.351188670996930 OK ( 0.02 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-2019-08-23_19-02-57/tests/Fist/regtest-13 (202 of 230) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-optbas (217 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775263 OK ( 1.17 sec) 2gly_CI-NEB.inp -0.18925537289845 OK ( 1.28 sec) 2gly_EB-NEB.inp 49.32408422891560 OK ( 1.17 sec) 2gly_IT-NEB.inp 0.38518828458658 OK ( 1.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/NEB/regtest-1 (207 of 230) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-linearscaling (218 of 230) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/SWARM/regtest-glbopt-1 (219 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.009948 OK ( 1.27 sec) H2O-VIB-MS-INT-2.inp 0.009948 OK ( 1.18 sec) vib-mixed.inp 2160.694012 OK ( 2.93 sec) dip-mixed.inp -17.248506334900579 OK ( 0.83 sec) vib-int-mixed.inp 2284.491113 OK ( 12.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-ot-1-vib (192 of 230) done in 21.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555821 OK ( 0.44 sec) H-0.inp -0.319258384771667 OK ( 0.06 sec) H2-0.inp -0.993280881213762 OK ( 0.12 sec) H2.inp -0.037305167769230 OK ( 0.14 sec) H2O-MNDO.inp -12.913048351744976 OK ( 0.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/SE/regtest-3-1 (214 of 230) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615057 OK ( 1.72 sec) HeH-cdft-state-1.inp 0.048406444566 OK ( 2.34 sec) HeH-cdft-state-2-reversed.inp -1.819391902440 OK ( 2.32 sec) HeH-mixed-cdft-reversed-1.inp 616.641603574701 OK ( 0.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-cdft-3-1 (205 of 230) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS (221 of 230) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/TAMC/regtest (220 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-field efield.inp - OK ( 0.18 sec) dfield.inp - OK ( 0.10 sec) efield_md.inp 0.374760458659E-02 OK ( 0.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/Fist/regtest-field (215 of 230) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-polar (223 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604438 OK ( 1.30 sec) 2gly_DIIS-NEB.inp -2.62726002522032 OK ( 1.35 sec) 2gly_DIIS-SD-NEB.inp -0.92697352460279 OK ( 0.82 sec) 2gly_DIIS-SD-2.inp -1.06490775790869 OK ( 1.26 sec) 2gly_DIIS-DNEB.inp -1.91989337360325 OK ( 1.19 sec) 2gly_DIIS-SM.inp 1.75820641299428 OK ( 1.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/NEB/regtest-2 (204 of 230) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/NEB/regtest-3 (222 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 5.06 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 2.98 sec) no-gapw-nics.inp 0.165144E+05 OK ( 1.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-nmr-3 (203 of 230) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QMMM/QS/regtest-lrigpw (225 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524416963 OK ( 0.84 sec) h2o_pbe_mom_s1.inp -16.95846444424902 OK ( 0.75 sec) h2o_pbe_mom_s2.inp -16.85959056542187 OK ( 0.92 sec) h2o_pbe_mom_s3.inp -16.81975343064440 OK ( 0.86 sec) h2o_pbe_t1.inp -16.96729857609426 OK ( 0.94 sec) h2o_pbe_mom_t2.inp -16.87080862223540 OK ( 0.78 sec) h2o_pbe_mom_t3.inp -16.82720533369757 OK ( 0.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-mom-1 (206 of 230) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/FE/regtest-2 (226 of 230) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-lsroks (224 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.56 sec) CH3OH_periodic.inp 2.456029 OK ( 0.50 sec) graphite.inp -1.073313 OK ( 1.51 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.50 sec) graphite_REPEAT.inp 0.006058 OK ( 1.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-properties/resp (212 of 230) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-fftw (227 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 1.02 sec) ch4-gapw-issc-2.inp 0.1124123675275540E+01 OK ( 0.94 sec) no-gapw-issc-1.inp 0.2411285287486810E+03 OK ( 1.03 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 0.42 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 0.75 sec) he-polar-1.inp 0.136258E+02 OK ( 0.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-spin-spin-1 (211 of 230) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/ATOM/regtest-libxc (228 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026095976 OK ( 1.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QMMM/QS/regtest-lrigpw (225 of 230) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.41 sec) LJ10_minhop_2.inp -0.28422124E-01 OK ( 0.22 sec) LJ10_mincrawl_1.inp -0.28422021E-01 OK ( 1.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/SWARM/regtest-glbopt-1 (219 of 230) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 0.66 sec) w3-filter.inp -51.14051793380915 OK ( 1.04 sec) w3-filter-2.inp -78.30555080270767 OK ( 0.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-linearscaling (218 of 230) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-sto (229 of 230) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-dm-ls-scf-4 (230 of 230) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 0.81 sec) 2gly_IT-NEB-res.inp 0.38518828458658 OK ( 0.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/NEB/regtest-3 (222 of 230) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-fftw H2-big-1.inp -28.149134409271142 OK ( 1.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-fftw (227 of 230) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/ATOM/regtest-libxc C_tpss_libxc.inp -37.642908568791 OK ( 0.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/ATOM/regtest-libxc (228 of 230) done in 1.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-lsroks O2.inp -31.43642997434278 OK ( 2.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-lsroks (224 of 230) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845333 OK ( 1.10 sec) opt-1.inp -.46916008E+03 OK ( 3.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-optbas (217 of 230) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 7.03 sec) he2_bug_disp.inp 0.144732E+03 OK ( 1.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-nmr-2 (213 of 230) done in 9.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 3.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/FE/regtest-2 (226 of 230) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/TAMC/regtest dimer.inp -31.336010784324209 OK ( 4.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/TAMC/regtest (220 of 230) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 3.63 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 2.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/FE/regtest-3 (216 of 230) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-sto H2O_t1.inp -75.65968909945219 OK ( 3.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-sto (229 of 230) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS C.inp -5.33863059845551 OK ( 6.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS (221 of 230) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846817 OK ( 2.24 sec) He2-cdft-diag-1.inp -4.526329437291811 OK ( 2.48 sec) He2-cdft-diag-2.inp -4.526329530761161 OK ( 2.60 sec) He2-mixed-cdft-diag-1.inp 444.493157682007 OK ( 2.17 sec) He2-mixed-cdft-diag-2.inp 0.120864933552 OK ( 1.77 sec) He2-mixed-cdft-diag-3.inp 444.493471275986 OK ( 1.89 sec) He2-mixed-cdft-diag-5.inp 444.493471275985 OK ( 1.43 sec) He2-mixed-cdft-diag-6.inp 34.273313989931 OK ( 1.79 sec) He2-mixed-cdft-diag-7.inp 535.869873289152 OK ( 1.82 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112682451 OK ( 2.37 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417832198 OK ( 2.04 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790088331 OK ( 1.88 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520285 OK ( 16.53 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492490 OK ( 12.83 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075433600 OK ( 17.32 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550177386 OK ( 15.02 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401486 OK ( 7.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-cdft-diag (147 of 230) done in 100.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705902113 OK ( 0.84 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705902110 OK ( 0.80 sec) H2O-dft-ls-PROOT3.inp -17.031737715849744 OK ( 0.81 sec) H2O-dft-ls-PROOT4.inp -17.031737702667691 OK ( 0.72 sec) H2O-dft-ls-PROOT5.inp -17.031737600341970 OK ( 0.70 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706145993 OK ( 0.66 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706145986 OK ( 0.67 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706145993 OK ( 0.68 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706145911 OK ( 0.66 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706152427 OK ( 0.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-dm-ls-scf-4 (230 of 230) done in 10.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-polar h2o_LRraman.inp 0.00613 OK ( 0.46 sec) h2o_LRraman_loc.inp 0.00915 OK ( 8.98 sec) h2o_LRraman_noort.inp 0.02330 OK ( 2.46 sec) H2O_md_polar.inp 0.63549 OK ( 15.40 sec) xTB_LRraman.inp 0.00624 OK ( 0.18 sec) xTB_LRraman_loc.inp 0.00868 OK ( 0.17 sec) h2o_LRraman_LRI.inp 0.00426 OK ( 1.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-polar (223 of 230) done in 31.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-kind ch2o_1.inp -22.56644338703049 OK ( 0.65 sec) ch2o_2.inp -22.56644338703048 OK ( 0.67 sec) ch2o_3.inp -59.93603129436736 OK ( 0.84 sec) ch2o_4.inp -59.93603129436690 OK ( 0.59 sec) ch2o_5.inp -22.56644338703049 OK ( 0.64 sec) ch2o_6.inp -59.93603129436710 OK ( 0.69 sec) ch2o_7.inp -22.56644338703049 OK ( 0.73 sec) ch2o_8.inp -22.56644338703049 OK ( 0.59 sec) ch2o_9.inp -22.56644338703049 OK ( 0.64 sec) H2_upf.inp -1.13501863684887 OK ( 7.03 sec) H2O_upf.inp -17.11482669683236 OK ( 9.64 sec) CH2O_upf.inp -22.74202838458240 OK ( 12.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/tests/QS/regtest-kind (208 of 230) done in 39.00 sec -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-08-23_19-02-57 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=96.18, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=34.0825, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=26.483, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=16.363, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=9.846, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=4.73, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3148 Number of NEW tests 0 Total number of tests 3148 GREPME 0 0 3148 0 3148 X Summary: correct: 3148 / 3148; 20min Status: OK -------------------------------------------------------------------------- Regtest took 1195.00 seconds. -------------------------------------------------------------------------- Fri Aug 23 19:22:51 UTC 2019 *************************** testing ended ******************************** EndDate: 2019-08-23 19:22:51+00:00