StartDate: 2019-06-14 19:02:12+00:00 CpuId: Intel Core i7-5000 Extreme Edition (Haswell R2) / Xeon E5-x600 / Xeon E5-4800 / Xeon E5-8800 v3 (Haswell-EP), 22nm CommitSHA: d0d6bfb54711c7ac3e6254c1e6db53e084d68db7 CommitTime: 2019-06-14 18:18:04 +0200 CommitAuthor: Juerg Hutter CommitSubject: CORE guess for OT, xTB charge tests, xTB default guess = CORE (#414) Trying to pull image cp2k-toolchain... success :-) Trying to pull image cp2k-ssmp... success :-) #################### Running Image cp2k-ssmp #################### ========== Fetching Git Commit ========== From https://github.com/cp2k/cp2k * branch master -> FETCH_HEAD e7ec290..d0d6bfb master -> origin/master HEAD is now at d0d6bfb CORE guess for OT, xTB charge tests, xTB default guess = CORE (#414) CommitSHA: d0d6bfb54711c7ac3e6254c1e6db53e084d68db7 CommitTime: 2019-06-14 18:18:04 +0200 CommitAuthor: Juerg Hutter CommitSubject: CORE guess for OT, xTB charge tests, xTB default guess = CORE (#414) ========== Running Test ========== ========== Running Regtests ========== Discovering programs ... cd /workspace/cp2k/regtesting/local/ssmp; /workspace/cp2k/tools/regtesting/do_regtest -quick -arch local -version ssmp -cp2kdir ../../../ *************************** testing started ****************************** started on Fri Jun 14 19:03:48 UTC 2019 configuration: local-ssmp regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48 regtesting location last dir: /workspace/cp2k/regtesting/local/ssmp/LAST-local-ssmp ---------------------------- Settings ------------------------------------ maxtasks = 32 numprocs = 1 OMP_NUM_THREADS = 2 cp2k_run_prefix = cp2k_run_postfix = cp2k_prefix = /workspace/cp2k/regtesting/local/ssmp/../../..//exe/local/cp2k.ssmp cp2k_postfix = cp2k_version = ssmp dir_triplet = local job_max_time = 1800 leakcheck = NO doretest = no nobuild = build quick = quick noreset = reset shard = 1 / 1 skiptest = noskiptest do_unit_test = yes farming = no maxbuildtasks = 32 --------------------------- GIT ------------------------------------------ CommitSHA: d0d6bfb54711c7ac3e6254c1e6db53e084d68db7 Commmit SHA of submodule in exts/dbcsr: 6de25b481648968e56d3759715c7e61bcd9141fe Commmit SHA of submodule in exts/dbcsr/modules/tools/fprettify: 8f78aa8d3bcc2948f03bc3158ca8be7afe72f8f7 Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 679566c6a4b67d5484aafe2accd513b8bd9eacd8 CommitTime: 2019-06-14 18:18:04 +0200 CommitAuthor: Juerg Hutter CommitAuthorEmail: hutter@chem.uzh.ch CommitSubject: CORE guess for OT, xTB charge tests, xTB default guess = CORE (#414) --------------------------- Resource limits ------------------------------ RESOURCE DESCRIPTION SOFT HARD UNITS AS address space limit unlimited unlimited bytes CORE max core file size 0 0 bytes CPU CPU time unlimited unlimited seconds DATA max data size unlimited unlimited bytes FSIZE max file size unlimited unlimited bytes LOCKS max number of file locks held unlimited unlimited locks MEMLOCK max locked-in-memory address space 65536 65536 bytes MSGQUEUE max bytes in POSIX mqueues 819200 819200 bytes NICE max nice prio allowed to raise 0 0 NOFILE max number of open files 1048576 1048576 files NPROC max number of processes unlimited unlimited processes RSS max resident set size unlimited unlimited bytes RTPRIO max real-time priority 0 0 RTTIME timeout for real-time tasks unlimited unlimited microsecs SIGPENDING max number of pending signals 115641 115641 signals STACK max stack size 8388608 unlimited bytes --------------------------- SELinux -------------------------------------- No SELinux installation found --------------------------- Preparations --------------------------------- Quick testing, no realclean --------------------------- ARCH-file ------------------------------------ CC = /opt/cp2k-toolchain/install/gcc-8.3.0/bin/gcc CXX = /opt/cp2k-toolchain/install/gcc-8.3.0/bin/g++ CPP = AR = ar -r FC = /opt/cp2k-toolchain/install/gcc-8.3.0/bin/gfortran LD = /opt/cp2k-toolchain/install/gcc-8.3.0/bin/gfortran # DFLAGS = -D__LIBXSMM -D__FFTW3 -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__LIBXC -D__HAS_smm_dnn -D__QUIP -D__SPGLIB -D__JSON # WFLAGS = -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only # FCDEBFLAGS = -ffree-form -std=f2008 -fimplicit-none CFLAGS = -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I'/opt/cp2k-toolchain/install/openblas-0.3.5/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.8/include' -I'/opt/cp2k-toolchain/install/libint-1.1.6/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.10.0/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -I'/opt/cp2k-toolchain/install/gsl-2.5/include' -I/opt/cp2k-toolchain/install/spglib-1.12.2/include -I/opt/cp2k-toolchain/install/hdf5-1.10.4/include -I'/opt/cp2k-toolchain/install/json_fortran-7.0.0/include' $(DFLAGS) FCFLAGS = -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I'/opt/cp2k-toolchain/install/openblas-0.3.5/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.8/include' -I'/opt/cp2k-toolchain/install/libint-1.1.6/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.10.0/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -I'/opt/cp2k-toolchain/install/gsl-2.5/include' -I/opt/cp2k-toolchain/install/spglib-1.12.2/include -I/opt/cp2k-toolchain/install/hdf5-1.10.4/include -I'/opt/cp2k-toolchain/install/json_fortran-7.0.0/include' $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) # LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -L'/opt/cp2k-toolchain/install/openblas-0.3.5/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/openblas-0.3.5/lib' -L'/opt/cp2k-toolchain/install/fftw-3.3.8/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/fftw-3.3.8/lib' -L'/opt/cp2k-toolchain/install/libint-1.1.6/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libint-1.1.6/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/libsmm/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libsmm/lib' -L'/opt/cp2k-toolchain/install/libxsmm-1.10.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.10.0/lib' -L'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/lib' -L'/opt/cp2k-toolchain/install/gsl-2.5/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/gsl-2.5/lib' -L'/opt/cp2k-toolchain/install/spglib-1.12.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.12.2/lib' -L'/opt/cp2k-toolchain/install/hdf5-1.10.4/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/hdf5-1.10.4/lib' -L'/opt/cp2k-toolchain/install/json_fortran-7.0.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/json_fortran-7.0.0/lib' LIBS = -ljsonfortran -lsymspg -lquip_core -latoms -lFoX_sax -lFoX_common -lFoX_utils -lFoX_fsys -lxsmmf -lxsmm -ldl -lpthread -lsmm_dnn -lxcf03 -lxc -Wl,-Bstatic -lderiv -lint -Wl,-Bdynamic -lfftw3 -lfftw3_omp -lopenblas_omp -lstdc++ # FYPPFLAGS = -n --line-marker-format=gfortran5 -------------------------- Build-Tools ----------------------------------- =========== FC (ssmp) =========== /opt/cp2k-toolchain/install/gcc-8.3.0/bin/gfortran --version GNU Fortran (GCC) 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) =========== /opt/cp2k-toolchain/install/gcc-8.3.0/bin/gcc --version gcc (GCC) 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 2.7.15rc1 ----------------------- External Modules --------------------------------- DBCSR Version: 2.0.0-alpha1 (2019-04-16) ---------------------------- Modules ------------------------------------- Module system not installed. ------------------------ compiling cp2k ---------------------------------- make -j 32 ARCH=local VERSION=ssmp (make output is written to /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/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 (0x00007ffc37bfe000) libjsonfortran.so.7.0 => /opt/cp2k-toolchain/install/json_fortran-7.0.0/lib/libjsonfortran.so.7.0 (0x00007f65f8a41000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.12.2/lib/libsymspg.so.1 (0x00007f65f87f6000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007f65f85f2000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007f65f83d3000) libopenblas_omp.so.0 => /opt/cp2k-toolchain/install/openblas-0.3.5/lib/libopenblas_omp.so.0 (0x00007f65f7500000) libstdc++.so.6 => /opt/cp2k-toolchain/install/gcc-8.3.0/lib64/libstdc++.so.6 (0x00007f65f7177000) libgfortran.so.5 => /opt/cp2k-toolchain/install/gcc-8.3.0/lib64/libgfortran.so.5 (0x00007f65f6d08000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007f65f696a000) libgomp.so.1 => /opt/cp2k-toolchain/install/gcc-8.3.0/lib64/libgomp.so.1 (0x00007f65f673b000) libgcc_s.so.1 => /opt/cp2k-toolchain/install/gcc-8.3.0/lib64/libgcc_s.so.1 (0x00007f65f6523000) libquadmath.so.0 => /opt/cp2k-toolchain/install/gcc-8.3.0/lib64/libquadmath.so.0 (0x00007f65f62e3000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007f65f5ef2000) /lib64/ld-linux-x86-64.so.2 (0x00007f65f8c6e000) libz.so.1 => /lib/x86_64-linux-gnu/libz.so.1 (0x00007f65f5cd5000) -------------------------------------------------------------------------- Copying tests into working directory ... Inside Docker, using normal copy ... done! CP2K supports: cp2kflags: omp libint fftw3 libxc quip smm_dnn smm xsmm libderiv_max_am1=5 libint_max_am=6 spglib json Skipping QS/regtest-cdft-hirshfeld-2 : missing required feature : parallel Skipping QS/regtest-cdft-hirshfeld-2 : missing required feature : mpiranks>1 Skipping SIRIUS/regtest-1 : missing required feature : sirius Skipping SIRIUS/regtest-1 : missing required feature : elpa Skipping SIRIUS/regtest-1 : missing required feature : scalapack Skipping SIRIUS/regtest-1 : missing required feature : sirius Skipping SIRIUS/regtest-1 : missing required feature : elpa Skipping SIRIUS/regtest-1 : missing required feature : scalapack Skipping QS/regtest-elpa-2 : missing required feature : elpa Skipping QMMM/QS/regtest-cdft : missing required feature : parallel Skipping QMMM/QS/regtest-cdft : missing required feature : mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 Skipping QS/regtest-rma : missing required feature : mpi3 Skipping QS/regtest-cdft-3 : missing required feature : parallel Skipping QS/regtest-cdft-3 : missing required feature : mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 Skipping QS/regtest-pexsi : missing required feature : pexsi Skipping QS/regtest-rma-3D : missing required feature : mpi3 Skipping QS/regtest-rma-3D : missing required feature : mpiranks==8 Skipping QS/regtest-rpa-cubic-scaling : missing required feature : mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 Skipping TMC/regtest_ana_on_the_fly : missing required feature : parallel Skipping TMC/regtest_ana_on_the_fly : missing required feature : mpiranks>2 Skipping TMC/regtest : missing required feature : parallel Skipping TMC/regtest : missing required feature : mpiranks>1 Skipping QS/regtest-elpa-qr : missing required feature : elpa Skipping TMC/regtest_ana_post_proc : missing required feature : parallel Skipping TMC/regtest_ana_post_proc : missing required feature : mpiranks>1 Skipping QS/regtest-elpa : missing required feature : elpa Skipping Fist/regtest-plumed2 : missing required feature : plumed2 Skipping QS/regtest-ri-laplace-mp2-cubic : missing required feature : mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/test/UNIT/libcp2k_unittest (1 of 228) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-ri-rpa-axk (2 of 228) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-cdft-hirshfeld (3 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/UNIT/libcp2k_unittest (1 of 228) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/xTB/regtest-1 (4 of 228) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/xTB/regtest-3 (6 of 228) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/xTB/regtest-2 (5 of 228) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/xTB/regtest-4 (7 of 228) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/xTB/regtest-5 (8 of 228) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-almo-strong (9 of 228) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-cdft-5 (10 of 228) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-mp2-grad (13 of 228) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-kp-2 (14 of 228) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Pimd/regtest-1 (11 of 228) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-pao-2 (15 of 228) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-tddfpt-2 (16 of 228) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Pimd/regtest-2 (12 of 228) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-p-efield (17 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615058 OK ( 1.24 sec) He+-noconstraint.inp -2.05007934458371 OK ( 0.28 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.34 sec) HeH-cdft-1.inp 1.135281644087 OK ( 0.37 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.32 sec) HeH-cdft-3.inp 1.197176202084 OK ( 0.43 sec) HeH-cdft-4.inp 1.567706385954 OK ( 0.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-cdft-hirshfeld (3 of 228) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-mp2-stress (18 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327563704 OK ( 1.06 sec) H2O-32-xtb-ls-2.inp -46.150675466684653 OK ( 0.47 sec) H2O-32-xtb-ls-3.inp -92.315985245115925 OK ( 0.54 sec) H2O-32-xtb-ls-4.inp -92.315984055511109 OK ( 0.79 sec) H2O-32-xtb-ls-5.inp -92.315984901303835 OK ( 0.70 sec) H2O-32-xtb-ls-6.inp -92.315984055511109 OK ( 0.77 sec) H2O-32-xtb-ls-7.inp -92.315984880742974 OK ( 0.71 sec) H2O-32-xtb-ls-8.inp -92.315984904027985 OK ( 0.77 sec) H2O-xtb-tc2-1.inp -92.315984177976205 OK ( 0.79 sec) H2O-xtb-tc2-2.inp -92.315984177974826 OK ( 0.70 sec) H2O-32-xtb-trs4.inp -46.150675498716275 OK ( 0.43 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498716275 OK ( 0.47 sec) h2o_vib.inp 1465.675518 OK ( 3.59 sec) tmol.inp -41.908538858132424 OK ( 0.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/xTB/regtest-4 (7 of 228) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-ri-rpa (19 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102481 OK ( 0.66 sec) He2H-cdft-state-1a.inp 1.594524947126 OK ( 1.49 sec) He2H-cdft-state-1b.inp 0.515235783266 OK ( 3.15 sec) He2H-cdft-state-2a.inp 1.994632273676 OK ( 3.03 sec) He2H-cdft-state-2b.inp 1.852668458848 OK ( 1.39 sec) He2H-mixed-cdft-1.inp -6.84813719557481 OK ( 1.32 sec) He2H-mixed-cdft-2.inp -7.90368523878531 OK ( 1.16 sec) He2H-mixed-cdft-3.inp -5.78009324692073 OK ( 0.99 sec) He2H-mixed-cdft-4.inp -6.73674733682868 OK ( 5.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-cdft-5 (10 of 228) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-kg (20 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-almo-strong atomic-water.inp -33.939454719891778 OK ( 8.84 sec) bn.inp -50.599959228858140 OK ( 9.47 sec) BNH2-sheet.inp -13.641848381243719 OK ( 10.69 sec) FH-chain.strong.inp -98.638850796080760 OK ( 2.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-almo-strong (9 of 228) done in 33.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/xTB/regtest-3 NdF3.inp -16.30904020314353 OK ( 0.15 sec) h2o_rtp.inp -5.76549019125162 OK ( 6.18 sec) h2o_emd.inp -5.76683221361978 OK ( 3.12 sec) si8_wan.inp -14.36403406798008 OK ( 2.37 sec) si_kp.inp -14.75266668089125 OK ( 4.19 sec) tmol.inp -41.90853885813244 OK ( 0.95 sec) ch2o.inp -7.84456570305607 OK ( 0.24 sec) ch2o_print.inp -7.84456570305607 OK ( 0.29 sec) ch2o_cube.inp -7.84456570305607 OK ( 0.93 sec) ch2o_loc.inp -13.55045387785779 OK ( 1.18 sec) ch2o_mos.inp -7.84456570305607 OK ( 0.81 sec) si_print.inp -14.75266668088235 OK ( 3.79 sec) si_band.inp -14.75266668088235 OK ( 3.08 sec) H2O-geo-pdos.inp -5.76984102059289 OK ( 0.29 sec) graphite-stm.inp -7.91352193418523 OK ( 5.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/xTB/regtest-3 (6 of 228) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-gpw-8 (22 of 228) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-gpw-4 (21 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.244989274615605 OK ( 40.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-ri-rpa-axk (2 of 228) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-gpw-2-3 (23 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010512329 OK ( 0.60 sec) H2O-field-gopt-lsd.inp -5.76960970105321 OK ( 3.53 sec) H2O-field.inp - OK ( 6.25 sec) H2O-field-lsd.inp -5.76948986139990 OK ( 0.89 sec) HF-field.inp -5.62817044142932 OK ( 1.82 sec) HF-field-gopt.inp -5.66007154696317 WRONG RESULT TEST 1 HF-field-debug.inp - OK ( 11.93 sec) HF-dfilter-debug.inp - OK ( 6.49 sec) HF-dfield-gopt.inp -5.66113975858255 OK ( 2.73 sec) HF-dfield.inp -5.66099020967573 OK ( 0.93 sec) HF-dfield-debug.inp - OK ( 7.48 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.20 sec) HF-loc-field-gopt.inp -5.66976248373568 OK ( 1.25 sec) HF-loc-field-debug.inp - OK ( 1.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/xTB/regtest-2 (5 of 228) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-sccs-3 (24 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071194 OK ( 30.36 sec) ice.inp -46.31849039679943 OK ( 11.50 sec) ice2.inp -46.30633640977951 OK ( 31.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/xTB/regtest-5 (8 of 228) done in 75.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 0.67 sec) ch2o_geo.inp -7.84652942485171 OK ( 0.24 sec) ch2o_lsd.inp -7.19650182424155 OK ( 1.34 sec) ch2o_smear.inp -7.19650182424156 OK ( 1.43 sec) tmol.inp -41.90853885813244 OK ( 0.57 sec) h2.inp -1.03458111733093 OK ( 0.35 sec) h2o-md.inp -185.14802701318186 OK ( 12.68 sec) h2o_str.inp -5.76547341028093 OK ( 5.05 sec) h2o-atprop.inp -185.16704903931222 OK ( 14.59 sec) h2o-atprop0.inp -187.45499307089054 OK ( 2.01 sec) si_geo.inp -14.55678348854956 OK ( 2.70 sec) si_kp.inp -14.75431646498811 OK ( 32.68 sec) h2o_dimer.inp -11.54506384130837 OK ( 0.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/xTB/regtest-1 (4 of 228) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-gpw-5 (25 of 228) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-hfx (26 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665379895257 OK ( 15.77 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667238890012 OK ( 20.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-sccs-3 (24 of 228) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-hfx-2 (27 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759380189 OK ( 1.22 sec) H2O-sl.inp -16.68704759380182 OK ( 1.98 sec) H2O-lsd-c.inp -16.68704759380189 OK ( 1.39 sec) H2O-lsd-sl.inp -16.68704759380183 OK ( 2.02 sec) H2O-lsd-c_ic.inp -16.68704759380189 OK ( 1.39 sec) H2O-lsd-sl_ic.inp -16.68704759380183 OK ( 2.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-hfx-2 (27 of 228) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-7-1 (28 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-mp2-stress H2O_stress_an.inp -8.33764715E-01 OK ( 27.45 sec) H2O_stress_numdiag_mme.inp -3.41719492E+00 OK ( 21.64 sec) H2_stress_num.inp -5.60041146E-01 OK ( 27.91 sec) H2_stress_num_mme.inp -5.49509872E-01 OK ( 26.27 sec) CH3_stress_an.inp 4.93418666E-01 OK ( 28.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-mp2-stress (18 of 228) done in 134.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-mom-2 (29 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420861347 OK ( 2.08 sec) H2O-field-gopt-lsd.inp -16.84348812830030 OK ( 4.48 sec) H2O-field.inp -15.90320150373287 OK ( 0.61 sec) H2O-field-lsd.inp -15.92914916395184 OK ( 1.09 sec) HF-field.inp -24.70767796237127 OK ( 4.38 sec) HF-field-gopt.inp -24.70292863028869 OK ( 12.95 sec) HF-field-debug.inp - OK ( 23.33 sec) HF-dfilter-debug.inp - OK ( 14.48 sec) HF-dfield-gopt.inp -24.70417205608733 OK ( 10.31 sec) HF-dfield.inp -24.70404339826413 OK ( 7.35 sec) HF-dfield-debug.inp - OK ( 23.10 sec) HF-loc-field.inp -24.70412191165759 OK ( 5.17 sec) HF-loc-field-gopt.inp -24.72100063320888 OK ( 14.31 sec) HF-loc-field-debug.inp - OK ( 12.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-p-efield (17 of 228) done in 141.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-gw (30 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764182 OK ( 3.84 sec) hcn_ts_r.inp 0.0841824081 OK ( 3.57 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 3.49 sec) hcn_ts_fix_e.inp -0.0641025118 OK ( 8.19 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 8.25 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 8.22 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 10.27 sec) hcn_md.inp -16.50121471893113 OK ( 4.83 sec) hcn_meta_coord.inp -16.65113632018289 OK ( 5.44 sec) hcn_meta_chaincoord.inp -16.64019903523830 OK ( 5.66 sec) hcn_meta_chaincoord_kind.inp -16.64019903523825 OK ( 5.22 sec) H2O_meta_pop.inp -17.15519749793156 OK ( 4.90 sec) H2O_meta_langevin.inp -17.16840571431727 OK ( 6.10 sec) Au13ico_mtd.inp -433.32355790139690 OK ( 10.32 sec) Au12_rmsd_AB_mtd.inp -397.79481882168596 OK ( 7.04 sec) Au12_rmsd_A_mtd.inp -397.77606915975116 OK ( 7.17 sec) H2O-tpss_lsd.inp -34.34058398102034 OK ( 5.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-gpw-2-3 (23 of 228) done in 113.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-rel (31 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28412117 OK ( 0.61 sec) si8_broy_stm.inp -30.92831595105486 OK ( 2.91 sec) si8_broy_wc.inp 1902.3470749976 OK ( 2.30 sec) si8_broy_wc_crazy.inp 149.4749285604 OK ( 3.02 sec) si8_broy_wc_crazy_ene.inp 154.1072048901 OK ( 2.72 sec) si8_broy_dav_t300.inp -30.97124289400838 OK ( 3.33 sec) si8_broy_dav_t300_r.inp -31.06536104799921 OK ( 4.16 sec) si8_broy_dav_t5000_r.inp -31.15851464194213 OK ( 3.15 sec) si8_broy_dav_t300_lsd.inp -30.97300207092890 OK ( 5.91 sec) si8_broy_std_md.inp -31.06548770704139 OK ( 7.36 sec) si8_broy_dav_md.inp -31.07283550679303 OK ( 9.97 sec) si8_broy_davsparse_md.inp -31.06607603272767 OK ( 7.17 sec) si8_broy_ch.inp -30.95911274380950 OK ( 5.71 sec) mao_1.inp -34.30168601782023 OK ( 12.55 sec) mao_2.inp -34.30168601782019 OK ( 12.42 sec) mao_3.inp -34.30168601782034 OK ( 13.44 sec) mao_4.inp -16.76483187199736 OK ( 13.26 sec) mao_5.inp -17.15424637319666 OK ( 3.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-gpw-8 (22 of 228) done in 119.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-admm-qps (32 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535885578 OK ( 0.87 sec) H2O-6.inp -17.14603641576940 OK ( 0.37 sec) H2-geo-1.inp -0.58531808517941 OK ( 0.56 sec) H2-geo-2.inp -1.12365243716354 OK ( 1.72 sec) H2-geo-3.inp -1.12364549811055 OK ( 1.45 sec) H2-geo-4.inp -1.09108573590438 OK ( 4.44 sec) H2-geo-5.inp -1.15154865141618 OK ( 13.85 sec) Cu.inp -64.51883502592329 OK ( 0.94 sec) H2O-debug-1.inp -8.12084591824420 OK ( 1.96 sec) H2O-debug-2.inp -16.00183627256370 OK ( 0.90 sec) H2O-debug-3.inp -15.74262975087414 OK ( 0.58 sec) H2O-debug-4.inp -15.74262975087415 OK ( 0.64 sec) C2H4-meta.inp -14.34735860769281 OK ( 0.85 sec) test-pdb.inp -115.77996962493077 OK ( 3.05 sec) H2O+SC.inp - OK ( 1.80 sec) spin_restraint.inp -4.63868802467259 OK ( 3.27 sec) H2O-meta_g.inp -17.16168353864566 OK ( 5.00 sec) H2O-meta_hydro.inp -77.65379785725386 OK ( 3.58 sec) H2O-7.inp -17.14737299477586 OK ( 1.54 sec) H2O_wavelet_free.inp -16.59417144697735 OK ( 1.32 sec) H2O_wavelet_free2.inp -16.58217277102577 OK ( 1.34 sec) H2O_wavelet_XZ.inp -16.58705134777258 OK ( 1.01 sec) NO2-EFG-1.inp 0.2895206349786790E+00 OK ( 0.82 sec) H2O-8.inp -16.99998002341023 OK ( 1.24 sec) H2O-9.inp -17.16151288983609 OK ( 6.43 sec) H.inp -0.40345508311902 OK ( 1.00 sec) basis_none_1.inp -17.10569678703700 OK ( 11.33 sec) basis_none_2.inp -17.11076726662852 OK ( 7.80 sec) cell-1.inp -21.0495583581 OK ( 0.74 sec) cell-2.inp -21.0496558677 OK ( 0.73 sec) He3_multi_ddapc.inp -7.33496693617057 OK ( 2.28 sec) N.inp -9.66927782045851 OK ( 0.60 sec) N_notfixedMM.inp -9.66080047890003 OK ( 0.61 sec) h2o-otdiag.inp -17.09951347001526 OK ( 2.23 sec) h2o-diag.inp -16.10105776220370 OK ( 0.40 sec) h2o-diag-sub.inp -17.10796281400149 OK ( 0.85 sec) h2o-otdiag-lsd.inp -12.43939517292085 OK ( 2.22 sec) H2O-extpot.inp -17.140002715561543 OK ( 4.29 sec) H-extpot.inp 0.367583149161544 OK ( 2.35 sec) H2O-analytic_vee.inp -17.165089831978857 OK ( 6.85 sec) H2O-read_cube.inp -17.165069594465521 OK ( 3.37 sec) 2H2O_meta_welltemp.inp -34.16302155141459 OK ( 2.85 sec) ND3_meta_welltemp.inp -11.80921591725915 OK ( 1.54 sec) H2O-gapw.inp -17.13880431623736 OK ( 1.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-gpw-4 (21 of 228) done in 127.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-sccs-1 (33 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812326313 OK ( 1.36 sec) H2O_pao_exp.inp -17.202700832965462 OK ( 8.09 sec) H2O_pao_fock.inp -17.202700809205787 OK ( 17.35 sec) H2O_pao_rotinv.inp -17.202692126956464 OK ( 40.67 sec) H2O_pao_eq_prim.inp -17.202700829851945 OK ( 0.76 sec) H2O_pao_gth.inp -17.202684748187256 OK ( 20.96 sec) H2O_pao_exp_cluster.inp -17.202700830164332 OK ( 0.85 sec) H2O_pao_exp_cluster_sp.inp -17.202701431177267 OK ( 0.76 sec) H2O_pao_exp_sp.inp -17.202700166327237 OK ( 0.64 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 17.09 sec) H2O_pao_exp_hybrid.inp -17.202700830084275 OK ( 3.42 sec) H2O_pao_fock_hybrid.inp -17.202700806798653 OK ( 5.18 sec) H2O_pao_rotinv_hybrid.inp -17.202694072105093 OK ( 15.50 sec) H2O_pao_gth_hybrid.inp -17.202681595944753 OK ( 2.04 sec) H2O_ref2.inp -17.202822380853700 OK ( 1.38 sec) H2O_pao_rotinv_restart.inp -17.202811347276690 OK ( 1.41 sec) H2O_pao_check_grad.inp - OK ( 8.28 sec) H2O_pao_mixing.inp -17.204697953022379 OK ( 13.98 sec) H2O_pao_minimal.inp -17.140031230468168 OK ( 1.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-pao-2 (15 of 228) done in 168.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-kp-1 (34 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300646947 OK ( 4.33 sec) si8_kerker.inp -31.15224294850921 OK ( 3.57 sec) si8_pulay.inp -31.16058546016103 OK ( 3.11 sec) si8_broy.inp -31.14863007616837 OK ( 2.77 sec) si8_pulay_md.inp -31.16148751725103 OK ( 11.57 sec) si8_pulay_skip.inp -31.16145405088855 OK ( 5.29 sec) si8_pulay_reduce.inp -31.16058546016088 OK ( 3.09 sec) si8_pulay_restore.inp -31.16058546016096 OK ( 3.04 sec) si8_pulay_inverse.inp -31.16058546016059 OK ( 3.04 sec) si8_pulay_inv_dbcsr.inp -31.16058546015966 OK ( 2.92 sec) si8_pulay_off.inp -33.01431207828574 OK ( 2.93 sec) si8_pmix_nosmear_mocubes.inp -31.18760296982244 OK ( 4.44 sec) si8_pulay_mocubes.inp -31.16058546016076 OK ( 2.76 sec) si7c_kerker_test4.inp -32.89092890918083 OK ( 3.22 sec) si7c_kerker_test4_nopmix.inp -32.96309487108208 OK ( 3.48 sec) si7c_pulay_gapw.inp -32.83710556023743 OK ( 4.21 sec) si7c_broy_gapw.inp -32.76991775855247 OK ( 4.94 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474205782 OK ( 7.33 sec) si7c_broy_gapw_a04_restart.inp -32.70494373736452 OK ( 1.43 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168871446 OK ( 6.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-gpw-5 (25 of 228) done in 91.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-kp-3 (35 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -17.082601806526849 OK ( 13.98 sec) H2O_grad_gpw.inp -17.082584774404598 OK ( 25.32 sec) H2_H2_no_freeHFX.inp -2.307711033963854 OK ( 7.12 sec) O2_dyn.inp -31.653804574525584 OK ( 31.41 sec) O2_dyn_mme.inp 0.62545275 OK ( 20.76 sec) CH3_dyn_screen.inp -7.038302228521194 OK ( 31.32 sec) MOM_MP2_geoopt.inp -16.803428372954674 OK ( 32.83 sec) H2O_MD_mme.inp -17.056807611794738 OK ( 15.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-mp2-grad (13 of 228) done in 181.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-slab (36 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.85331 OK ( 26.31 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21231 OK ( 28.89 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.90427 OK ( 35.00 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.18879 OK ( 27.34 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87158 OK ( 28.32 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.87076 OK ( 22.62 sec) no_pbe_uks_d_tddfpt.inp 0.27364 OK ( 17.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-tddfpt-2 (16 of 228) done in 189.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/ATOM/regtest-pseudo (37 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-kg H2_MD.inp -3.154884787691217 OK ( 13.14 sec) H2_MD-2.inp -3.154887392343104 OK ( 9.94 sec) H2_MD-3.inp -2.128219661816161 OK ( 6.94 sec) H2-libxc.inp -3.045352311648391 OK ( 0.66 sec) H2-libxc-ot.inp -3.045352311439548 OK ( 2.45 sec) H2-libxc-diag.inp -3.045352311652290 OK ( 1.29 sec) geo-phase-1.inp -2.229629660965367 OK ( 16.89 sec) geo-phase-2.inp - OK ( 0.15 sec) H2_KG-1.inp -3.085715086489010 OK ( 0.81 sec) H2_KG-2.inp -3.226998859603426 OK ( 4.00 sec) H2_H2O-xcLC.inp -18.143825547885850 OK ( 2.05 sec) H2_H2O-xcLLP.inp -18.143534964747055 OK ( 1.34 sec) H2_H2O-xcPW86.inp -18.143043340247036 OK ( 1.03 sec) H2_H2O-xcPW91.inp -18.142668216945410 OK ( 1.10 sec) H2_H2O-xcT92.inp -18.143724634599984 OK ( 1.06 sec) H2_H2O-xcLLP_ec.inp -18.1323810074 OK ( 1.16 sec) H2_H2O_ks.inp -18.130229622911159 OK ( 1.73 sec) H2_H2O_lsks.inp -18.130225854904943 OK ( 1.48 sec) H2_H2O_ec.inp -18.4641086282 OK ( 2.92 sec) H2_H2O_ecprim.inp -18.4071025433 OK ( 2.45 sec) 2H2O_ecmao.inp -34.0838901711 OK ( 12.71 sec) 2H2O_ecmao2.inp -34.5024586832 OK ( 63.22 sec) H2-none.inp -3.359680075978964 OK ( 1.83 sec) H2_H2O-vdW.inp -18.149003390914359 OK ( 2.20 sec) H2_H2O-lri.inp 0.00011458 OK ( 6.75 sec) H2_H2O-kglri.inp -18.315742994709812 OK ( 6.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-kg (20 of 228) done in 174.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-kp-3 cc1.inp -45.38964266770500 OK ( 27.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-kp-3 (35 of 228) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/DFTB/regtest-scc-2 (39 of 228) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/DFTB/regtest-scc (38 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 33.45 sec) Ar_2.inp -1055.79170847236128 OK ( 2.50 sec) Ar_3.inp -1055.30526447111060 OK ( 3.01 sec) Al_1_4.inp -8.27931596226331 OK ( 20.15 sec) H_sym.inp - OK ( 0.71 sec) cc1.inp -45.64761389790399 OK ( 28.38 sec) cc2.inp -46.03625569798452 OK ( 26.78 sec) C_bs.inp -11.26359819449280 OK ( 1.95 sec) C_band1.inp -45.08915810859656 OK ( 8.38 sec) C_band2.inp -45.08915810859656 OK ( 9.66 sec) C_band3.inp -45.08903830930089 OK ( 10.47 sec) ccn1.inp 12.8455 OK ( 7.42 sec) ccn2.inp 12.8456 OK ( 13.28 sec) ccn3.inp 3.7586 OK ( 3.40 sec) ccn4.inp 3.7586 OK ( 7.40 sec) cc2_lri.inp -55.63725191230088 OK ( 17.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-kp-2 (14 of 228) done in 200.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913258754 OK ( 16.48 sec) H2O_sccs_td_cd5_fg.inp -17.23638536454363 OK ( 19.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-sccs-1 (33 of 228) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-gpw-3 (40 of 228) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-ot (41 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089180 OK ( 3.10 sec) H2O-hfx-2.inp -75.88215405089187 OK ( 2.15 sec) H2O-hfx-3.inp -75.90339016479534 OK ( 2.11 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 5.59 sec) CH-hfx-md-2.inp -0.382647034599E+02 OK ( 6.12 sec) H2O_pw.inp -3.7204188635 OK ( 4.53 sec) 4H2O-disk.inp -301.75610704459717 OK ( 5.92 sec) 4H2O-mix-disk-ram.inp -301.75610704459967 OK ( 6.14 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704459928 OK ( 16.21 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 16.77 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 10.62 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 10.99 sec) H2O-hfx-atprop.inp -16.95511512921175 OK ( 2.49 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 12.68 sec) H2O-hfx-ls-rtp.inp -16.83980778496522 OK ( 5.43 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496522 OK ( 5.74 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 8.50 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 12.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-hfx (26 of 228) done in 144.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-gpw-1 (42 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.160124539933886 OK ( 20.77 sec) RI_RPA_H2O_overlap_metric.inp -17.159915456242778 OK ( 16.97 sec) RI_RPA_CH3.inp -7.416548172701910 OK ( 25.53 sec) RI_RPA_H2O_SYRK.inp -17.160124539933655 OK ( 20.31 sec) RI_RPA_minimax_H_atom.inp -0.510122901484683 OK ( 3.80 sec) RI_RPA_H2O_minimax.inp -17.160123825539110 OK ( 20.44 sec) RI_RPA_H2O_im_time_minimax.inp -17.160043265155327 OK ( 5.88 sec) RI_RPA_H2O_PBE0.inp -17.137291323357648 OK ( 21.49 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.139647828523181 OK ( 26.84 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463745359 OK ( 4.42 sec) RPA_kpoints_H2O.inp -17.384611910789019 OK ( 16.77 sec) RPA_kpoints_H2O_non_zero_group_sizes.inp -17.384611923796410 OK ( 20.75 sec) RPA_kpoints_from_Gamma_H2O.inp -17.384614981790143 OK ( 10.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-ri-rpa (19 of 228) done in 220.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-ps-implicit-2-1 (43 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190631E-003 OK ( 43.31 sec) water-micro-helium-therminit.inp 1.0713749938279322E-003 OK ( 42.91 sec) w512_pint_nose.inp 9.5780711530209146 OK ( 2.34 sec) w512_pint_gle.inp -3.5646497002020099 OK ( 3.08 sec) w512_pint_pile.inp 3.1079980573535217 OK ( 4.80 sec) w512_pint_piglet.inp 218.99114652708764 OK ( 33.06 sec) w512_pint_qtb_fp0.inp 3.1097152626527209 OK ( 5.64 sec) w512_pint_qtb_fp1.inp 3.1102704018032643 OK ( 5.36 sec) w512_pint_qtb_fp1-1.restart 8.5170440538050656 OK ( 6.45 sec) centroid_velocity_init.inp 0.32999751991202314 OK ( 0.50 sec) he32_density.inp -6.8432379611996024E-005 OK ( 10.80 sec) he32_only_worm.inp -7.4218580526706106E-005 OK ( 26.46 sec) he32_only_worm_restart.inp -7.4132839644739615E-005 OK ( 9.89 sec) water-in-helium-worm.inp -4.2313594800857311E-004 OK ( 24.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Pimd/regtest-2 (12 of 228) done in 239.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-rtp-3 (44 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 2.02 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 2.50 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 2.60 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 3.67 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 3.32 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 2.64 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 2.40 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 2.42 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.14 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.38 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.35 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 1.09 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.15 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 1.05 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 1.08 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 1.95 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 2.56 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 2.30 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 2.36 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 2.47 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 2.94 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 2.79 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 4.07 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 2.27 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 2.69 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 2.58 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 2.51 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 2.16 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 2.50 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 2.92 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 2.72 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 2.99 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 4.32 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 2.75 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 2.83 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 6.10 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 5.55 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 5.77 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 5.49 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 4.55 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 10.53 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 3.69 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 3.49 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 1.13 sec) UO2-4x4x4-core-shell-debug.inp 0.0000141162 OK ( 2.21 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 1.14 sec) UO2-4x4x4-autofit.inp -948.240950200334737 OK ( 1.39 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.18 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.30 sec) UO2-2x2x2-coord-0.inp -77.461096471996413 OK ( 0.18 sec) UO2-2x2x2-coord-1.inp -77.461096471996385 OK ( 0.18 sec) UO2-2x2x2-coord-2.inp -77.461096471996470 OK ( 0.18 sec) UO2-2x2x2-coord-3.inp -77.461096471996427 OK ( 0.17 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482420359 OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-7-1 (28 of 228) done in 149.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-dft-vdw-corr-3 (45 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-rel h2o-1.inp -75.93975427735383 OK ( 6.31 sec) h2o-2.inp -75.93978939363390 OK ( 6.20 sec) h2o-3.inp -75.94409355474940 OK ( 20.19 sec) h2o-4.inp -75.95928404047461 OK ( 20.44 sec) h2o-5.inp -75.51398967190451 OK ( 19.02 sec) Hg_rel.inp -19596.66535594695597 OK ( 34.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-rel (31 of 228) done in 109.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-opt (46 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-kp-1 c_1.inp -45.10384660417802 OK ( 7.58 sec) c_2.inp -45.68042106170793 OK ( 17.29 sec) c_3.inp -45.66762356228013 OK ( 9.85 sec) c_4.inp -45.66762356228011 OK ( 10.23 sec) c_5.inp -46.02680478900347 OK ( 5.80 sec) c_6.inp -45.65758013574595 OK ( 5.75 sec) c_gapw.inp -302.06260708400970 OK ( 13.56 sec) c_gapwxc.inp -45.66746891705026 OK ( 10.72 sec) cn_1.inp -49.27303752713767 OK ( 12.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-kp-1 (34 of 228) done in 97.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-hfx-block (47 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.137164502735160 OK ( 23.42 sec) G0W0_H2O_PBE_ev_sc.inp -17.102011700621514 OK ( 23.25 sec) G0W0_OH_PBE_ev_sc.inp -16.449688522985436 OK ( 22.68 sec) G0W0_H2O_PBE_ev_sc_RI_HFX.inp -13.159626708381319 OK ( 20.25 sec) G0W0_H2O_PBE_periodic.inp -17.143194694011640 OK ( 10.58 sec) G0W0_H2O_PBE_pade.inp 16.38 OK ( 21.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-gw (30 of 228) done in 125.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-ls-rtp (48 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24953726498480 OK ( 21.31 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94460291504247 OK ( 21.59 sec) h2o_pbe0_admm-none_mom_s2.inp -16.85700206144972 OK ( 25.91 sec) h2o_pbe0_admm-none_t1.inp -16.95601021348504 OK ( 33.12 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87732775152200 OK ( 28.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-mom-2 (29 of 228) done in 134.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QMMM/SE/regtest-force-mixing (49 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74956799 OK ( 18.29 sec) hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 17.36 sec) hbn3_1h2o_dipcor_ff.inp 13.98723226 OK ( 17.90 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.32531993 OK ( 18.76 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 16.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-slab (36 of 228) done in 91.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-xc (50 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083593310 OK ( 9.74 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083501390 OK ( 29.09 sec) H2O-ADMMP-OPTX.inp -16.85527517093383 OK ( 2.66 sec) H2O-ADMMS.inp -16.85334183947312 OK ( 3.95 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905326 OK ( 28.76 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257261 OK ( 36.35 sec) O2-triplett-ADMMS.inp -31.21968910734441 OK ( 6.65 sec) H2O-ADMMS-OPTX.inp -16.85655784132828 OK ( 3.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-admm-qps (32 of 228) done in 123.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-hfx-wfn-fitting (51 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-ot C2H4-init.inp -12.67942274233262 OK ( 0.35 sec) C2H4.inp -13.40449179372095 OK ( 1.91 sec) He2_ddapc_constraint.inp -5.12409717641059 OK ( 2.13 sec) He2_ddapc_constraint-2.inp -45.93910798624928 OK ( 2.13 sec) He2_ddapc_constraint-3.inp -6.83736408092497 OK ( 2.96 sec) He2_none.inp -5.14307655580282 OK ( 1.19 sec) He2_none_full_all.inp -5.14633419449011 OK ( 2.79 sec) He2_none_full_single.inp -5.14635296460527 OK ( 2.36 sec) He2_none_full_inverse.inp -5.14635321344108 OK ( 2.32 sec) He2_lumos.inp - OK ( 6.18 sec) H2O-geo-ot-evals.inp -16.79779859561352 OK ( 1.06 sec) H2O-geo-ot-mols.inp -33.56384349081977 OK ( 2.07 sec) H2O-geo-ot-pdos.inp -17.11010057083330 OK ( 4.16 sec) H2O-geo-pdos.inp -17.11090886162138 OK ( 3.51 sec) H2O-geo-pdos_comp.inp -17.11090886166301 OK ( 4.50 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083333 OK ( 6.04 sec) H2O-geo-pdos_comp_list.inp -17.11090886166301 OK ( 5.07 sec) H2O-geo-ot-lumo-all.inp -17.08951226957505 OK ( 3.47 sec) sic_ddapc_rt.inp -13.49756230181604 OK ( 1.08 sec) He2_ddapc_constraint-4.inp -5.11306984458344 OK ( 1.95 sec) H2-BECKE-MD.inp -1.22343353229853 OK ( 8.35 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115981 OK ( 5.48 sec) sic_energy.inp -16.68885651350377 OK ( 0.54 sec) C2H4-elf.inp -13.40989428665441 OK ( 1.34 sec) He_a_xyz.inp -2.79892971636464 OK ( 0.21 sec) He_a_xz.inp -2.79892418663782 OK ( 0.23 sec) He_a_yz.inp -2.79892418663782 OK ( 0.22 sec) He_a_xy.inp -2.79892418663782 OK ( 0.21 sec) He_a_x.inp -2.79893091482718 OK ( 0.23 sec) He_a_y.inp -2.79893091482718 OK ( 0.25 sec) He_a_z.inp -2.79893091482718 OK ( 0.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-ot (41 of 228) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-tddfpt (52 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-gpw-3 H+.inp 0.01842623370778 OK ( 0.64 sec) H+.TI.inp 0.01842623370778 OK ( 0.69 sec) He2H-.inp -0.64219584509871 OK ( 0.48 sec) H+-bloechl.inp 0.01842328533385 OK ( 0.43 sec) He2H-bloechl-md.inp -0.53855807719401 OK ( 0.86 sec) He2H-bloechl.inp -0.33998448719932 OK ( 0.50 sec) H2O-bloechl.inp -17.15579833538240 OK ( 2.83 sec) H2O-bloechl-Spl.inp -17.15578542659986 OK ( 2.86 sec) H2O-bloechl-restraint.inp -17.14839328275370 OK ( 3.58 sec) CN.inp 0.751382 OK ( 0.48 sec) rsgrid-dist-1.inp -1.71460240870923 OK ( 2.20 sec) 2H2O_bsse.inp -0.000221 OK ( 1.32 sec) 2H2O_bsse_r.inp -0.000221 OK ( 0.98 sec) 3H2O_bsse.inp -1.271091 OK ( 2.49 sec) 3H2O_bsse_multi_LIST.inp -1.271091 OK ( 2.36 sec) OH-H2O-bsse.inp -0.112213 OK ( 6.12 sec) H2O-langevin-1.inp -17.14549194477159 OK ( 1.00 sec) H2O-langevin-2.inp -17.14566019283183 OK ( 0.68 sec) H2O-ref-1.inp -17.14023455321826 OK ( 0.97 sec) H2O-ref-2.inp -17.14023455852142 OK ( 0.69 sec) H2O-ata.inp -17.14619644954590 OK ( 0.84 sec) CN-lowdin.inp 1.000000 OK ( 0.48 sec) H-ROKS.inp -0.47437344090953 OK ( 0.65 sec) N-ROKS.inp -9.72861898224371 OK ( 0.86 sec) O2-ROKS.inp -31.86289250210089 OK ( 2.83 sec) H+solv1.inp -0.10460403923649 OK ( 2.29 sec) H2O-solv.inp -14.76967241572265 OK ( 2.36 sec) H2O-solv2.inp -14.76967241572263 OK ( 2.38 sec) H2O-xc_none.inp -13.34544335665427 OK ( 1.40 sec) dynamics.inp -15.53408184180725 OK ( 0.40 sec) CH3OH.inp - OK ( 0.59 sec) rsgrid-dist-2.inp -17.15330028497961 OK ( 1.86 sec) rsgrid-dist-3.inp -16.47649111001176 OK ( 1.97 sec) dynamics-2.inp -17.19699427513456 OK ( 2.40 sec) ghost_overlap.inp -17.10554013166116 OK ( 1.93 sec) ghost_overlap_vdw.inp -17.10561530236853 OK ( 1.92 sec) NO2-mulliken.inp 1.000000 OK ( 2.09 sec) NO2-lowdin.inp 1.000000 OK ( 2.17 sec) O2-UKS-GPW-relax_multip.inp -31.86509210046759 OK ( 0.75 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069235402 OK ( 5.95 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209571110 OK ( 13.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-gpw-3 (40 of 228) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-libxc (53 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718077E-002 OK ( 0.12 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629529E-002 OK ( 0.17 sec) h2o_pint_qs_nve.inp -17.137404051108660 OK ( 7.50 sec) h2o_pint_qs_nose.inp -17.129537082523932 OK ( 8.19 sec) h2o_pint_qs_nose_restart.inp -17.129536882869264 OK ( 8.24 sec) h2o_pint_exact_harm.inp 2.8542777100474962E-003 OK ( 0.15 sec) h2o_pint_rpmd.inp 1.1503487725277858E-002 OK ( 0.15 sec) he32_only.inp -6.8432379611996024E-005 OK ( 48.00 sec) he32_only_restart.inp -6.9355037438371308E-005 OK ( 50.37 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 52.78 sec) water-in-helium-restart.inp 1.0716120146125447E-003 OK ( 42.62 sec) water-in-helium-lastforce.inp 1.0708166830830544E-003 OK ( 50.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Pimd/regtest-1 (11 of 228) done in 302.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-ps-implicit-2-2 (54 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/ATOM/regtest-pseudo C-HF-q4.inp 0.0493498916 OK ( 13.62 sec) H-B3LYP-q1.inp 2.5421524947 OK ( 13.40 sec) O-B97-q6.inp 0.0006817003 OK ( 13.29 sec) O-PBE0-q6.inp 2055.4453185355 OK ( 22.29 sec) O_KG.inp 0.9385716531E-01 OK ( 0.07 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.10 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.32 sec) C_nlcc_3.inp 21.5252916887 OK ( 7.13 sec) C_nlcc_4.inp 1226.0047992185 OK ( 38.65 sec) upf1.inp -5.352864657647 OK ( 0.76 sec) upf2.inp -5.363886120382 OK ( 0.52 sec) ecp1.inp -5.362932801635 OK ( 0.09 sec) ecp2.inp -5.362932801635 OK ( 0.09 sec) ecp3.inp -14.882766372377 OK ( 0.10 sec) C_basis1.inp -37.747721651890 OK ( 0.27 sec) C_basis2.inp -37.728835366125 OK ( 0.06 sec) C_basis3.inp -13.923782735900 OK ( 0.29 sec) C_grb.inp -5.360945665362 OK ( 0.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/ATOM/regtest-pseudo (37 of 228) done in 117.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-gpw-1 Ar.inp -21.04944232945007 OK ( 0.71 sec) NO2_lsd.inp -41.80953286582599 OK ( 1.85 sec) Ar-2.inp -21.04944232945006 OK ( 0.62 sec) Ar-3.inp -21.04610871679239 OK ( 0.44 sec) H2O_tddfpt.inp - OK ( 2.81 sec) H2O-tddfpt-saop.inp -17.25120086999038 OK ( 6.66 sec) Ar-4.inp -21.02354170107186 OK ( 1.39 sec) Ar-5.inp -20.99356122928001 OK ( 0.60 sec) pyridine.inp -57.88808977114640 OK ( 1.67 sec) Ar-12.inp -20.98454527375586 OK ( 0.17 sec) Ar-6.inp -63.10192148105189 OK ( 0.41 sec) Ar-7.inp -63.10192148105187 OK ( 0.41 sec) Ar-8.inp -63.10192148105186 OK ( 0.44 sec) Ar-9.inp -63.29915444324064 OK ( 0.65 sec) Ar-10.inp -63.29916456439324 OK ( 0.61 sec) Ar-11.inp -63.29916456439324 OK ( 0.66 sec) Ar-13.inp -21.19887771998747 OK ( 1.83 sec) K2.inp -0.37652979291129 OK ( 1.27 sec) H2.inp -1.06345574964568 OK ( 0.30 sec) H2O-geoopt.inp -17.15265558923486 OK ( 1.66 sec) H2O-fixed.inp -17.15247383311389 OK ( 1.44 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.48 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.55 sec) H2-inpp.inp - OK ( 0.36 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.41 sec) core_pp_1.inp -17.06757316657722 OK ( 0.28 sec) core_pp_2.inp -16.52445511125475 OK ( 0.46 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.08 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.47 sec) Ar-fine-1.inp -21.10344502369164 OK ( 0.30 sec) H2O-none.inp -17.64549062021286 OK ( 0.22 sec) H2O-noheader.inp -17.64549062021286 OK ( 0.20 sec) h4.t1.inp -2.09271001057167 OK ( 0.36 sec) h4.t2.inp -1.16908577342979 OK ( 0.47 sec) h4.t3.inp -2.02728809228231 OK ( 0.47 sec) h4.t4.inp 2.20545334176726 OK ( 0.46 sec) h4.t5.inp -2.09271001057167 OK ( 0.32 sec) h2.t1.inp -1.13667556231480 OK ( 4.17 sec) h2.t2.inp -1.13667556231480 OK ( 4.41 sec) Li2-0-SCF-PBE.inp -3.49794779473778 OK ( 19.42 sec) Li2-1-nSCF-EV.inp -3.56444711606907 OK ( 0.70 sec) Li2-2-nSCF-EV93.inp -3.88603502173859 OK ( 0.74 sec) Li2-3-nSCF-EV93.inp 0.054495957291 OK ( 0.68 sec) Li2-4-nSCF-EV93.inp -0.128988862489 OK ( 0.71 sec) Ne_debug.inp -34.33457110273915 OK ( 2.00 sec) ghost_md.inp 0.00000000000000 OK ( 2.53 sec) hf.inp -19.51410572442491 OK ( 0.21 sec) He_PBE.inp -1.14398524502663 OK ( 0.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-gpw-1 (42 of 228) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-gpw-6-2 (56 of 228) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QMMM/QS/regtest-1 (55 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732554 OK ( 0.27 sec) ch2o-2.inp -5.75087368892706 OK ( 0.14 sec) ch2o-3.inp -5.75463060809440 OK ( 0.38 sec) H+.inp 0.23499952945092 OK ( 0.82 sec) ch2o-4.inp -5.75087369849491 OK ( 0.50 sec) ch2o-5.inp -5.75463063389098 OK ( 1.01 sec) ch2o.inp -5.75087391751536 OK ( 0.11 sec) ch2o-r.inp -5.75087391754637 OK ( 0.11 sec) ch2o-p.inp -5.75087391754637 OK ( 0.13 sec) co.inp -5.04980895105760 OK ( 0.07 sec) h2o-1.inp -130.55701160134774 OK ( 2.46 sec) h2o-2.inp -130.54671457542992 OK ( 1.79 sec) h2o-3.inp -130.53135445145830 OK ( 2.36 sec) h2o-4.inp -130.55701202522690 OK ( 2.74 sec) h2o.inp -130.41378131485675 OK ( 1.33 sec) h2o_hb_corr.inp -12.22019537999129 OK ( 1.69 sec) ch2o-ot1.inp -5.75817760657273 OK ( 0.18 sec) ch2o-ot2.inp -5.60300975790436 OK ( 0.18 sec) ch2o-ot3.inp -5.74238713882779 OK ( 0.18 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.18 sec) ch2o-ot6.inp -5.72519022607779 OK ( 0.17 sec) h2o-5.inp -130.55701160134774 OK ( 2.68 sec) test-lsd.inp -5.75878702495212 OK ( 0.70 sec) fa_atprop.inp -5.75463073188988 OK ( 0.26 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.10 sec) h2o_atprop.inp -130.55609411129308 OK ( 7.75 sec) h2o_md.inp -130.43511524968483 OK ( 3.94 sec) h2o_emd.inp -4.06522754234820 OK ( 2.30 sec) h2o_rtp.inp -4.06552855730937 OK ( 0.87 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 3.28 sec) h2o_hb_corr_1.inp -12.22019537999129 OK ( 1.76 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 1.80 sec) h2o_disp1.inp -130.41378131485675 OK ( 1.50 sec) h2o_disp2.inp -130.75835613183949 OK ( 1.57 sec) h2o_disp3.inp -130.76542984866686 OK ( 6.24 sec) h2o-6.inp -131.25337252595781 OK ( 6.45 sec) h2o-7.inp -131.26536755467671 OK ( 8.12 sec) h2o-atprop1.inp -130.77763634728404 OK ( 8.65 sec) h2o-atprop2.inp -131.68099550861814 OK ( 8.44 sec) h2o-atprop3.inp -131.33465894123009 OK ( 5.64 sec) c_kp1.inp -13.76936383448729 OK ( 7.32 sec) c_kp2.inp -13.76786043591555 OK ( 7.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/DFTB/regtest-scc (38 of 228) done in 116.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-12 (57 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718461 OK ( 4.40 sec) wfn_mix_1.inp -16.04727317022507 OK ( 1.86 sec) wfn_mix_2.inp -17.19408422718462 OK ( 9.36 sec) wfn_mix_loc-0.inp -17.18852591875699 OK ( 5.47 sec) wfn_mix_loc-1.inp -16.86459883779058 OK ( 2.90 sec) wfn_mix_loc_mark-0.inp -17.18852591875699 OK ( 6.61 sec) wfn_mix_loc_mark-1.inp -16.75084004876692 OK ( 1.84 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 4.30 sec) H2O-delta-01.inp -16.81088193410585 OK ( 9.76 sec) H2O-delta-02.inp -17.17819891050732 OK ( 4.27 sec) H2O-delta-03.inp -16.81088185881393 OK ( 10.08 sec) H2O-delta-04.inp -17.17819854564469 OK ( 4.89 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 5.92 sec) H2O_added_mos_emd.inp -17.16616425765393 OK ( 3.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-rtp-3 (44 of 228) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-lvlshift (58 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105673132 OK ( 37.31 sec) H2plus2_implicit_md.inp -0.480570779543834 OK ( 24.42 sec) Hplus_dbl_cstr_md.inp -0.240556884150052 OK ( 13.98 sec) H2O_dbl_cstr_otcg.inp -17.21985837788912 OK ( 17.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-ps-implicit-2-1 (43 of 228) done in 95.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954554 OK ( 0.75 sec) base2.inp -4.08611630192435 OK ( 3.87 sec) base3.inp -4.08519715577319 OK ( 7.13 sec) str1.inp -4.08612900850098 OK ( 10.13 sec) str2.inp -32.67544573650541 OK ( 57.19 sec) str3.inp -4.08521550626912 OK ( 53.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/DFTB/regtest-scc-2 (39 of 228) done in 135.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-embed (60 of 228) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-plus_u (59 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.03330689863475 OK ( 5.81 sec) argon06.inp -85.19494678034607 OK ( 3.24 sec) argon07.inp -85.02985035983632 OK ( 6.77 sec) argon08.inp -85.02799062154804 OK ( 6.53 sec) argon09.inp -85.03363749232177 OK ( 3.39 sec) argon10.inp -85.03362446785528 OK ( 3.87 sec) argon11.inp -84.67837136853488 OK ( 6.98 sec) argon12.inp -84.67843111943695 OK ( 9.43 sec) argon13.inp -84.82011292829989 OK ( 5.56 sec) argon14.inp -84.69943317947254 OK ( 3.60 sec) argon-beef.inp -42.46387625350552 OK ( 12.61 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.40 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 2.04 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 7.48 sec) dftd3bj_t4.inp -84.2983390350 OK ( 4.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-dft-vdw-corr-3 (45 of 228) done in 87.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-ps-implicit-1-3 (61 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543696 OK ( 0.42 sec) geo_opt_cg_2pnt.inp -35.282422123859654 OK ( 0.44 sec) geo_opt_cg_fit.inp -35.282422125840050 OK ( 0.98 sec) geo_opt_cg_gold.inp -35.282422125930850 OK ( 0.90 sec) geo_opt_lbfgs.inp -35.282422125160878 OK ( 0.27 sec) cell_opt_direct_bfgs.inp -35.644084205321548 OK ( 0.69 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340810 OK ( 0.90 sec) cell_opt_direct_cg_gold.inp -35.644084195146604 OK ( 2.59 sec) cell_opt_direct_lbfgs.inp -35.644084204221322 OK ( 0.47 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653742 OK ( 2.60 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084152046261 OK ( 1.65 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203939386 OK ( 4.03 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084176128281 OK ( 2.69 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084201784608 OK ( 1.27 sec) cs_geo_opt_bfgs.inp -34.165775691655028 OK ( 0.44 sec) cs_geo_opt_cg_2pnt.inp -34.165775860242121 OK ( 0.51 sec) cs_geo_opt_cg_fit.inp -34.165775838192296 OK ( 1.27 sec) cs_geo_opt_cg_gold.inp -34.165775835825706 OK ( 1.36 sec) cs_geo_opt_lbfgs.inp -34.165775670048362 OK ( 0.24 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233462 OK ( 0.67 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049013 OK ( 0.74 sec) cs_cell_opt_direct_cg_gold.inp -34.187395869391203 OK ( 2.91 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212150 OK ( 0.34 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767897 OK ( 1.36 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395701407802 OK ( 1.09 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859437423 OK ( 2.18 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395840107847 OK ( 1.30 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395816311792 OK ( 1.13 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266640 OK ( 0.45 sec) cell_sym_cubic.inp -129.122479142727798 OK ( 2.16 sec) cell_sym_hexagonal.inp -129.052065322644864 OK ( 2.62 sec) cell_sym_monoclinic.inp -129.286370371272227 OK ( 2.96 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702756904 OK ( 2.62 sec) cell_sym_none.inp -129.286370295151130 OK ( 2.85 sec) cell_sym_orthorhombic.inp -129.286369452856832 OK ( 2.63 sec) cell_sym_rhombohedral.inp -129.034371050827303 OK ( 2.07 sec) cell_sym_tetragonal_ab.inp -129.236924462243792 OK ( 2.30 sec) cell_sym_tetragonal_ac.inp -129.221951263720712 OK ( 2.40 sec) cell_sym_tetragonal_bc.inp -129.123186086826564 OK ( 2.12 sec) cell_sym_tetragonal.inp -129.236924446956436 OK ( 2.22 sec) cell_sym_triclinic.inp -129.286370308639761 OK ( 3.07 sec) cell_opt_constraint_none.inp -1210.562919202254307 OK ( 1.37 sec) cell_opt_constraint_xy.inp -1210.460826328307576 OK ( 1.58 sec) cell_opt_constraint_z.inp -1210.524637046947646 OK ( 1.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-opt (46 of 228) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-admm-4 (62 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104414315 OK ( 12.90 sec) H2-block-02.inp -5.92585104414315 OK ( 12.77 sec) H2-block-03.inp -5.92585104414315 OK ( 12.35 sec) H2-block-04.inp -5.92585104414315 OK ( 12.46 sec) H2-block-05.inp -6.05772455347402 OK ( 3.46 sec) H2-block-06.inp -5.79943194406138 OK ( 26.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-hfx-block (47 of 228) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/ATOM/regtest-1 (63 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.02 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.02 sec) 1He_PBE0.inp -2.894541926125 OK ( 0.02 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.02 sec) 3He_PBE.inp -1.898978064584 OK ( 0.02 sec) 3He_PBEsol.inp -1.865368393941 OK ( 0.02 sec) 3He_PBE0.inp -1.898189558770 OK ( 0.02 sec) 3He_PBEsol0.inp -1.874085008704 OK ( 0.01 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 -128.596981446281 OK ( 0.03 sec) 1H2_PBE.inp -1.15888443194966 OK ( 14.49 sec) 3H2_PBE.inp -0.79527067237464 OK ( 23.77 sec) 1H2_PBEsol.inp -1.14060061541862 OK ( 14.07 sec) 3H2_PBEsol.inp -0.77570074529717 OK ( 24.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-xc (50 of 228) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-gw-ic-model (64 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964072625 OK ( 12.28 sec) CH3-PBE0.inp -7.36936246289276 OK ( 8.01 sec) CH3-PBE0_TC.inp -7.35880126708415 OK ( 22.09 sec) CH4-HSE06.inp -8.07752172778408 OK ( 8.69 sec) CH4-PBE0.inp -8.07859057522399 OK ( 7.04 sec) CH4-PBE0_TC.inp -8.06493647353927 OK ( 14.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-hfx-wfn-fitting (51 of 228) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-almo-md (65 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055455 OK ( 3.71 sec) H2O-ls-emd-ewindow.inp 0.05293807927657 OK ( 2.86 sec) H2O-ls-emd-ngs.inp -17.02550719537104 OK ( 1.27 sec) H2O-ls-rtp-bch.inp -17.08907706661389 OK ( 1.38 sec) H2O-ls-rtp.inp -17.08907732640687 OK ( 2.27 sec) H2O-ls-rtp-scf-restart.inp -17.08907732640686 OK ( 0.59 sec) H2O-ls-emd-scf-restart.inp -17.08906866055455 OK ( 0.98 sec) H2O-ls-emd-mcweeny.inp -17.08906866055439 OK ( 3.08 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336001 OK ( 1.05 sec) emd-KG.inp -18.11820168793887 OK ( 2.17 sec) H2plus-ls-rtp.inp -0.52809706445746 OK ( 1.86 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 1.54 sec) H2O-ls-emd-mixing.inp -17.08894042535960 OK ( 5.85 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556817139 OK ( 68.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-ls-rtp (48 of 228) done in 101.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-pao-1 (66 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.604250E+00 OK ( 3.20 sec) H2O_tddfpt-t-1.inp 0.304926E+00 OK ( 4.53 sec) NO_tddfpt-s-1.inp 0.403576E+00 OK ( 10.60 sec) NO_tddfpt-t-1.inp 0.370439E+00 OK ( 10.61 sec) H2O_tddfpt-s-2.inp 0.547986E+00 OK ( 3.15 sec) H2O_tddfpt-t-2.inp 0.548674E+00 OK ( 3.81 sec) NO_tddfpt-t-2.inp 0.409701E+00 OK ( 10.88 sec) H2O_tddfpt-s-3.inp 0.549866E+00 OK ( 3.09 sec) H2O_tddfpt-t-3.inp 0.588369E+00 OK ( 4.18 sec) NO_tddfpt-s-3.inp 0.504784E+00 OK ( 8.66 sec) NO_tddfpt-t-3.inp 0.443382E+00 OK ( 10.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-tddfpt (52 of 228) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-ri-mp2 (67 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205271738 OK ( 0.31 sec) H2O-qmmm-gauss-1.inp -16.70851092183909 OK ( 4.48 sec) H2O-qmmm-gauss-2.inp -16.86188849951898 OK ( 0.67 sec) H2O-qmmm-gauss-3.inp -16.83342020737357 OK ( 0.88 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 1.67 sec) H2O-qmmm-gauss-5.inp -16.86188849951898 OK ( 0.65 sec) H2O-qmmm-gauss-6.inp -16.78375982392697 OK ( 0.65 sec) H2O-qmmm-gauss-7.inp -16.89896479547879 OK ( 0.64 sec) H2O-qmmm-gauss-8.inp -16.87501328402680 OK ( 0.67 sec) H2O-qmmm-gauss-9.inp -16.69361998788066 OK ( 0.51 sec) H2O-qmmm-gauss-10.inp -16.76034008277381 OK ( 0.51 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 1.00 sec) H2O-qmmm-gauss-12.inp -16.85836829399452 OK ( 0.73 sec) H2O-qmmm-gauss-13.inp -16.67363982385442 OK ( 1.66 sec) H2O-qmmm-none-1.inp -16.8984814277 OK ( 1.29 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 2.96 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 0.68 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 1.37 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 1.58 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 2.13 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 2.13 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414134167 OK ( 13.61 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620359774 OK ( 18.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QMMM/QS/regtest-1 (55 of 228) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-almo-2 (68 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.664207876421E+03 OK ( 84.89 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 18.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QMMM/SE/regtest-force-mixing (49 of 228) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-nonortho (69 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 1.42 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 1.43 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.11 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.11 sec) water_massive.inp -0.643671130284E+01 OK ( 0.87 sec) water_3_dist_startC.inp -0.145189973903E-03 OK ( 1.69 sec) acn-3.inp - OK ( 1.02 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.18 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.14 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.15 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.12 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 0.67 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.35 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 0.91 sec) test_pair.inp -0.138093943980071 OK ( 0.07 sec) test_ub1.inp 3.217393655177664 OK ( 0.02 sec) test_ub2.inp 2.580760859555949 OK ( 0.01 sec) mfi.inp 0.433855168086E+00 OK ( 0.91 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 1.36 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 1.29 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 1.36 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.15 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.15 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.37 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.39 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 2.03 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 1.44 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 1.40 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 1.30 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 1.38 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 1.01 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 1.41 sec) water_3_dist_2_restr.inp 0.705966204145E-03 OK ( 1.54 sec) interface.inp -0.582242994901E+00 OK ( 0.10 sec) interface-2.inp - OK ( 0.08 sec) mfi_geo.inp 0.1229559807 OK ( 0.63 sec) mfi_geo2.inp 0.0119785072 OK ( 1.12 sec) mfi_geo3.inp 0.0000039863 OK ( 1.61 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.75 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.76 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.74 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.78 sec) argon_opt_cell.inp -0.1961398078 OK ( 6.94 sec) argon_opt_cell_ks.inp -0.1951755510 OK ( 5.05 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 0.96 sec) Si_tersoff.inp -4.9278652447 OK ( 1.85 sec) nptf_ortho.inp -0.168009364660E+01 OK ( 0.55 sec) nptf_ortho_screen.inp -0.168087079523E+01 OK ( 0.50 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.09 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.10 sec) ch4legendre.inp 0.000337730329915 OK ( 0.01 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-12 (57 of 228) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-gapw-4 (70 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886947 OK ( 28.07 sec) H2O_mixed_periodic_planar.inp -17.23057683721552 OK ( 31.63 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192665 OK ( 18.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-ps-implicit-2-2 (54 of 228) done in 80.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249488 OK ( 14.62 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698964 OK ( 14.47 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272538 OK ( 14.58 sec) si8_noort_broy_wc_direct_ene.inp 555.1772185316 OK ( 13.67 sec) si8_lsd_broy_stm.inp -30.92831595105484 OK ( 5.16 sec) si8_lsd_broy_wc_ene.inp 1440.4657847478 OK ( 4.12 sec) si8_lsd_broy_wc.inp 2032.3804975553 OK ( 4.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-gpw-6-2 (56 of 228) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-7-2 (72 of 228) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QMMM/SE/regtest (71 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581146 OK ( 4.57 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251469095 OK ( 3.33 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833454130 OK ( 3.02 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251473407 OK ( 6.71 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581146 OK ( 3.49 sec) H2O-hybrid-tpssh_libxc.inp -76.40464600997493 OK ( 3.93 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833454520 OK ( 5.86 sec) H2O-tpssx_libxc.inp -33.88300963207325 OK ( 2.11 sec) diamond_br89_libxc_uks.inp -11.06581614935769 OK ( 33.00 sec) diamond_br89_libxc.inp -11.06581614935769 OK ( 15.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-libxc (53 of 228) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-nmr-uks-1 (73 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388133894 OK ( 1.87 sec) H2O-rks-otcg.inp 0.00810424613648 OK ( 2.82 sec) H2O-uks-diag.inp 0.00708260994890 OK ( 1.80 sec) H2O-uks-otcg.inp 0.00708256763162 OK ( 3.38 sec) H2O-rks-diag-mulliken.inp 0.04016461184324 OK ( 1.87 sec) H2O-rks-otcg-mulliken.inp 0.04016161505141 OK ( 2.75 sec) H2O-uks-diag-mulliken.inp 0.04340477284229 OK ( 1.88 sec) H2O-uks-otcg-mulliken.inp 0.04340807278262 OK ( 2.70 sec) H2O-rks-diag-lowdin.inp 0.03063888608549 OK ( 0.93 sec) H2O-rks-otcg-lowdin.inp 0.03063889566710 OK ( 0.27 sec) H2O-uks-diag-lowdin.inp 0.03279091877786 OK ( 1.20 sec) H2O-uks-otcg-lowdin.inp 0.03279099850954 OK ( 1.51 sec) H2O-rks-u_ramping.inp 0.04016157927898 OK ( 6.12 sec) H2O-uks-u_ramping.inp 0.04016672581722 OK ( 9.87 sec) H2O-rks-u_ramping_reset.inp 0.04016030386990 OK ( 8.11 sec) H2O-uks-u_ramping_reset.inp 0.04016518527029 OK ( 12.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-plus_u (59 of 228) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-hfx-periodic (74 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.40 OK ( 25.73 sec) IC_wavefunction_update.inp -2.50 OK ( 19.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-gw-ic-model (64 of 228) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-hybrid-4 (75 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/ATOM/regtest-1 Ac.inp -24338.791030114291 OK ( 0.09 sec) Ag.inp -5315.691187428879 OK ( 0.46 sec) Al.inp -242.815232497790 OK ( 0.21 sec) Am.inp -30427.792798441962 OK ( 0.44 sec) Ar.inp -526.694446799817 OK ( 0.21 sec) As.inp -2260.822276847682 OK ( 0.40 sec) At.inp -21838.167125322845 OK ( 0.07 sec) Au.inp -19017.203789898318 OK ( 0.16 sec) Ba.inp -8135.267022793147 OK ( 0.11 sec) Be.inp -12.028666750855 OK ( 0.04 sec) Bi.inp -21538.492056252489 OK ( 0.60 sec) B.inp -24.642996122822 OK ( 0.31 sec) Bk.inp -29092.102935137129 OK ( 0.27 sec) Br.inp -2573.230344502084 OK ( 0.04 sec) Ca.inp -36.624348718726 OK ( 0.07 sec) Cd.inp -4755.162250522528 OK ( 0.03 sec) Ce.inp -7580.953295739650 OK ( 0.18 sec) Cf.inp -32945.088998311214 OK ( 0.13 sec) C.inp -37.800453482379 OK ( 0.27 sec) Cl.inp -12.014421996940 OK ( 0.07 sec) Cm.inp -32145.587504855914 OK ( 0.13 sec) Co.inp -1380.064008932948 OK ( 0.24 sec) Cr.inp -1048.280115347612 OK ( 0.25 sec) Cs.inp -7783.852858866957 OK ( 0.39 sec) Cu.inp -1660.947580362264 OK ( 0.44 sec) Dy.inp -12424.359254432457 OK ( 0.35 sec) Er.inp -13365.376348109785 OK ( 0.28 sec) Es.inp -28975.418149043559 OK ( 0.03 sec) Eu.inp -11038.900942216274 OK ( 0.28 sec) Fe.inp -1269.185907354049 OK ( 0.04 sec) F.inp -24.155930244393 OK ( 0.07 sec) Fm.inp -31274.345815344779 OK ( 0.28 sec) Fr.inp -24256.533496930293 OK ( 0.27 sec) Ga.inp -141.305136524845 OK ( 0.09 sec) Gd.inp -10382.687670791609 OK ( 0.15 sec) Ge.inp -2076.605271023543 OK ( 0.44 sec) He.inp -2.855160426154 OK ( 0.03 sec) Hf.inp -14315.157855084755 OK ( 0.20 sec) Hg.inp -18489.969415112235 OK ( 0.59 sec) H.inp -0.457648648451 OK ( 0.03 sec) Ho.inp -12061.463640656375 OK ( 0.24 sec) I.inp -6277.337937891359 OK ( 0.03 sec) In.inp -5742.002592064523 OK ( 0.37 sec) Ir.inp -16809.392853649319 OK ( 0.34 sec) K.inp -599.894767798057 OK ( 0.03 sec) Kr.inp -1202.238539503375 OK ( 0.09 sec) La.inp -8907.178393448170 OK ( 0.10 sec) Li.inp -7.448964316275 OK ( 0.02 sec) Lr.inp -33560.761446558667 OK ( 0.14 sec) Lu.inp -13847.754838320032 OK ( 0.09 sec) Md.inp -32034.920390459178 OK ( 0.14 sec) Mg.inp -199.838235999814 OK ( 0.03 sec) Mn.inp -1148.426745992360 OK ( 0.19 sec) Mo.inp -7.280764062212 OK ( 0.06 sec) Na.inp -162.164361900050 OK ( 0.48 sec) Nb.inp -3788.706944734596 OK ( 0.16 sec) Nd.inp -9285.360557295473 OK ( 0.48 sec) Ne.inp -128.741292431383 OK ( 0.40 sec) Ni.inp -1507.584369129009 OK ( 0.38 sec) N.inp -54.324392743876 OK ( 0.09 sec) No.inp -32781.062987846970 OK ( 0.12 sec) Np.inp -26324.227023421885 OK ( 0.11 sec) O.inp -74.916452218172 OK ( 0.08 sec) Os.inp -16293.593739778909 OK ( 0.22 sec) Pa.inp -25009.637645804305 OK ( 0.21 sec) Pb.inp -19523.620036653585 OK ( 0.43 sec) Pd.inp -4937.941493761919 OK ( 0.48 sec) P.inp -341.025422074613 OK ( 0.65 sec) Pm.inp -9651.249736044891 OK ( 0.30 sec) Po.inp -20670.502303047509 OK ( 0.26 sec) Pr.inp -8895.969300207928 OK ( 0.22 sec) Pt.inp -16995.855824396451 OK ( 0.16 sec) Pu.inp -27028.459891878869 OK ( 0.48 sec) Ra.inp -14723.104398983773 OK ( 0.12 sec) Rb.inp -2936.319637163677 OK ( 0.48 sec) Re.inp -15779.783125021502 OK ( 0.14 sec) Rh.inp -4682.991529519688 OK ( 0.07 sec) Rn.inp -21819.776384259421 OK ( 0.48 sec) Ru.inp -4438.882360361501 OK ( 0.25 sec) Sb.inp -6310.230407621439 OK ( 0.23 sec) Sc.inp -758.665287388329 OK ( 0.19 sec) Se.inp -2401.120959563852 OK ( 0.35 sec) Si.inp -289.360567005379 OK ( 0.28 sec) S.inp -398.093297681921 OK ( 0.26 sec) Sm.inp -10038.122558654828 OK ( 0.46 sec) Sn.inp -6019.814831869672 OK ( 0.23 sec) Sr.inp -3129.388218546494 OK ( 0.21 sec) Ta.inp -14795.474901677368 OK ( 0.26 sec) Tb.inp -11229.649115708409 OK ( 0.16 sec) Tc.inp -4206.714144398883 OK ( 0.11 sec) Te.inp -6614.277191170435 OK ( 0.39 sec) Th.inp -24362.665311389974 OK ( 0.41 sec) Ti.inp -849.069869775763 OK ( 0.26 sec) Tl.inp -18964.980392422684 OK ( 0.14 sec) Tm.inp -12943.673231341236 OK ( 0.46 sec) U.inp -25598.130377186139 OK ( 0.65 sec) V.inp -941.660675122608 OK ( 0.07 sec) W.inp -15283.018032218450 OK ( 0.26 sec) Xe.inp -5307.534782330835 OK ( 0.17 sec) Yb.inp -13395.794054369186 OK ( 0.15 sec) Y.inp -3333.557345854186 OK ( 0.13 sec) Zn.inp -1699.535304184785 OK ( 0.07 sec) Zr.inp -3536.662607697585 OK ( 0.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/ATOM/regtest-1 (63 of 228) done in 51.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109222237 OK ( 9.77 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 10.29 sec) c2h2-gpw-off.inp -12.47387109222236 OK ( 9.94 sec) c2h2-gpw-off.inp 0.261219 OK ( 10.02 sec) c2h2-gpw-reduce.inp -12.47387109222237 OK ( 10.12 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 10.04 sec) c2h2-gpw-restore.inp -12.47387109222236 OK ( 9.87 sec) c2h2-gpw-restore.inp 0.261219 OK ( 10.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-lvlshift (58 of 228) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-gapw (76 of 228) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-nmr-6 (77 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845206653748 OK ( 12.32 sec) almo-md-full-x-then-scf.inp -136.986095053499326 OK ( 18.44 sec) almo-md-no-aspc.inp -136.473484271103189 OK ( 6.93 sec) xalmo-scf-md.inp -136.705599282831770 OK ( 13.75 sec) almo-md.inp -136.622582483465834 OK ( 7.97 sec) almo-md-wannier.inp -136.473478972490170 OK ( 4.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-almo-md (65 of 228) done in 66.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525916 OK ( 5.67 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448824591 OK ( 4.49 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205540835 OK ( 4.52 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448824592 OK ( 4.77 sec) MD-1.inp -8.09070010110491 OK ( 17.09 sec) MD-2_OT.inp -8.08815690727485 OK ( 17.04 sec) MD-2_no_OT.inp -8.08817594712357 OK ( 19.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-admm-4 (62 of 228) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/SE/regtest-2-2 (79 of 228) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-ot-1 (78 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012413 OK ( 18.84 sec) Ar_mixed_planar.inp -21.07446762463988 OK ( 17.39 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739782 OK ( 2.70 sec) Ar_spatial_dep_dielec.inp -33.08869360710991 OK ( 12.96 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132566 OK ( 42.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-ps-implicit-1-3 (61 of 228) done in 97.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-gapw-1 (80 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966911984 OK ( 1.20 sec) H2_pao_exp.inp -1.160920889690758 OK ( 11.56 sec) H2_pao_fock.inp -1.160920879095719 OK ( 9.70 sec) H2_pao_rotinv.inp -1.160920882471484 OK ( 3.20 sec) H2_pao_gth.inp -1.160920853941374 OK ( 6.00 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 6.56 sec) H2_pao_exp_checkgrad.inp - OK ( 3.23 sec) H2_pao_fock_checkgrad.inp - OK ( 2.78 sec) H2_pao_rotinv_checkgrad.inp - OK ( 1.95 sec) H2_pao_gth_checkgrad.inp - OK ( 5.70 sec) H2_pao_fock_checkforces.inp - OK ( 4.25 sec) H2_pao_rotinv_checkforces.inp - OK ( 3.76 sec) H2O_hybrid_ML.inp -17.187378917520196 OK ( 1.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-pao-1 (66 of 228) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-ps-implicit-1-1 (81 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420359 OK ( 0.20 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482420373 OK ( 0.18 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549238 OK ( 0.36 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310740 OK ( 0.33 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672444 OK ( 0.44 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547742065 OK ( 0.37 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333470 OK ( 0.45 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839879 OK ( 0.48 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699309 OK ( 0.56 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934863 OK ( 0.57 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535921 OK ( 0.37 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410218 OK ( 0.36 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843927 OK ( 0.44 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997906 OK ( 0.29 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055792 OK ( 0.41 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735452 OK ( 0.43 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106090 OK ( 0.58 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522517 OK ( 0.53 sec) UO2-switch2binary_restart-1.inp -77.426302152735019 OK ( 0.51 sec) UO2-switch2binary_restart-2.inp -77.379440574248108 OK ( 0.50 sec) UO2-switch2binary_restart-3.inp -77.372160495540030 OK ( 0.36 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184095763465 OK ( 0.67 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600911559258 OK ( 0.49 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969662520738 OK ( 0.70 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440297889293419 OK ( 1.09 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246617041 OK ( 1.38 sec) UO2-2x2x2-genpot_units.inp -77.461096432231315 OK ( 0.52 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232681 OK ( 0.37 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309699 OK ( 1.05 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722274 OK ( 0.73 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219568 OK ( 1.34 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455246 OK ( 0.65 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101404 OK ( 0.57 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618056 OK ( 0.43 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020460007 OK ( 0.78 sec) UO2-2x2x2-cascade-1.inp -77.223324647988520 OK ( 2.58 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455303 OK ( 0.35 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043115150 OK ( 0.44 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089809 OK ( 0.35 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549252 OK ( 0.33 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266506 OK ( 0.42 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972952 OK ( 0.35 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232709 OK ( 0.33 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377283 OK ( 0.42 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543800 OK ( 0.34 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549266 OK ( 0.37 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915095 OK ( 0.42 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499189 OK ( 0.36 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070722 OK ( 0.50 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774069244 OK ( 0.35 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070850 OK ( 0.34 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827845327 OK ( 0.71 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827849704 OK ( 0.24 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827855161 OK ( 0.26 sec) UO2-4x4x4-fixd.inp -619.588154772230382 OK ( 0.79 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 1.25 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 1.21 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 1.53 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 1.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-7-2 (72 of 228) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-pao-4 (82 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-nonortho graphite.inp -0.192814784532E+02 OK ( 1.36 sec) graphite2.inp -0.192700098888E+02 OK ( 1.43 sec) graphite3.inp -0.192814784326E+02 OK ( 1.10 sec) graphite-stm.inp - OK ( 10.20 sec) graphite-lumo.inp -15.517030 OK ( 2.91 sec) graph_b111.inp 2.15955388E+01 OK ( 17.93 sec) graph_b111_gapw.inp 1.70661153E+01 OK ( 21.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-nonortho (69 of 228) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-pod (83 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-gapw-4 CO.inp -111.98853660284678 OK ( 0.78 sec) CO_xastpxfh.inp -92.34078808086264 OK ( 1.97 sec) CO_xastpxfh_locall.inp -92.76703520816079 OK ( 2.69 sec) CO_xastpxfh_150Ry.inp -92.84739365620341 OK ( 3.67 sec) CO_xastpxfh_pdos.inp -92.34078808086255 OK ( 2.80 sec) H2O_gpw.inp -17.10774257571060 OK ( 3.48 sec) Ne-BP.inp -128.04346037104065 OK ( 3.09 sec) H2O_gpw_full_gapw.inp -17.10774257571060 OK ( 3.87 sec) H2O_Onopaw.inp -17.10774257571072 OK ( 6.21 sec) H2O_allnopaw.inp -16.14000416606555 OK ( 12.85 sec) H2O_Hnopaw_pp.inp -14.67461511721939 OK ( 0.51 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 1.91 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 1.92 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 1.85 sec) H2O_Onopaw_gop.inp -17.10699808931049 OK ( 2.62 sec) Fe.inp -1169.32261586004392 OK ( 0.69 sec) H2O_constant_extpot_GAPW.inp -17.15693243216039 OK ( 3.85 sec) H2O_uniform_efield_GAPW.inp -17.15696477358602 OK ( 6.00 sec) O2_xas_beta_spin.inp -20.79715367779687 OK ( 5.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-gapw-4 (70 of 228) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-5 (84 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681317E+03 OK ( 5.26 sec) O2-UKS-NMR-2.inp 0.681851E+03 OK ( 5.40 sec) O2-UKS-NMR-3.inp 0.681173E+03 OK ( 5.59 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 4.27 sec) O2-UKS-NMR-5.inp 0.681804E+03 OK ( 5.57 sec) O2-UKS-NMR-6.inp 0.681793E+03 OK ( 5.48 sec) O2-UKS-NMR-7.inp 0.681231E+03 OK ( 6.21 sec) O2-UKS-NMR-8.inp 0.681793E+03 OK ( 5.18 sec) O2-UKS-NMR-9.inp 0.681173E+03 OK ( 5.21 sec) O2-UKS-NMR-10.inp 0.681338E+03 OK ( 5.30 sec) O2-UKS-NMR-11.inp 0.681851E+03 OK ( 5.38 sec) O2-UKS-NMR-12.inp 0.681093E+03 OK ( 5.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-nmr-uks-1 (73 of 228) done in 68.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414226 OK ( 0.69 sec) H2O-gapw-all.inp -75.88129901176882 OK ( 1.00 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.64 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.66 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.55 sec) H2O-gapwxc-gth.inp -17.16421780562204 OK ( 2.36 sec) H2S-gapw.inp -11.26886317833802 OK ( 0.66 sec) HF_gapw_all_LB.inp -98.78814781392630 OK ( 0.80 sec) OF_gapw_all_lsd_LB.inp -174.10093735008550 OK ( 2.06 sec) H-gapw-all.inp -0.49303180665610 OK ( 0.52 sec) He2-all.inp -5.00398521082517 OK ( 0.75 sec) He2-all-md.inp -5.02915069972334 OK ( 3.47 sec) H2O-gapw-gth-pvh.inp -17.16034506414224 OK ( 0.69 sec) H2O-gapw-all_noortho.inp -75.88145710711670 OK ( 1.50 sec) H2O-gapw-all_localize_noortho.inp 7.0317611595 OK ( 0.74 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 0.75 sec) Be_GAPW.inp -14.78558413889888 OK ( 0.47 sec) Na_atom.inp -154.80563563673149 OK ( 3.17 sec) h2o_dist.inp -17.10541211310299 OK ( 2.27 sec) H2S-gapw-gop.inp -11.25667348915571 OK ( 1.42 sec) H2S-gapw-ot.inp -11.03318649902915 OK ( 0.68 sec) H2S-gapw-gop-ot.inp -11.25777225793767 OK ( 1.60 sec) xrd.inp - OK ( 1.38 sec) HF_gapw_TPSS.inp -100.48458714819654 OK ( 18.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-gapw (76 of 228) done in 56.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.46 sec) mol.inp -0.713831957463E+02 OK ( 19.07 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.23 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.20 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.10 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.12 sec) water_3_fdbg.inp -348.94150458005100 OK ( 2.54 sec) water_3_fdbg_inv.inp -352.12828908277044 OK ( 1.67 sec) water_3_full.inp -12.8190719912 OK ( 0.75 sec) water_3_full_num.inp -12.8190719693 OK ( 0.74 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 3.60 sec) water_3_walls.inp -0.127764135533E+02 OK ( 3.25 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 3.53 sec) zwitt.inp -0.336338875788E+02 OK ( 3.84 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 6.34 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 6.64 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 7.40 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 8.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QMMM/SE/regtest (71 of 228) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-almo-1 (87 of 228) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-nmr-1 (85 of 228) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-ot-2 (86 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504501114 OK ( 2.89 sec) H2O-trunc-auto.inp -75.99943504501111 OK ( 3.15 sec) H2O-coul-0.inp -76.02314790926960 OK ( 3.12 sec) H2O-trunc-auto-md.inp -0.752385976692E+02 OK ( 6.16 sec) CH3-trunc-auto.inp -39.13005530740313 OK ( 3.76 sec) CH3-trunc-1.inp -39.36116309699599 OK ( 4.28 sec) CH3-trunc-auto-md.inp -0.387264302018E+02 OK ( 8.23 sec) CH3-coul-0.inp -39.39910229688965 OK ( 3.87 sec) h2o-respa.inp -76.02310918726113 OK ( 19.22 sec) h2o-respa_restart.inp -76.02267217092286 OK ( 12.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-hfx-periodic (74 of 228) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-1-4 (88 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 2.46 sec) CH4-PBE0_TC.inp -7.94392207396088 OK ( 8.75 sec) CH3-PBE0_TC.inp -7.34351803812912 OK ( 6.72 sec) CH3-PBE0_TC_LRC.inp -7.35848767040132 OK ( 11.77 sec) CH4-PBE0_TC_LRC.inp -7.96099821194780 OK ( 7.96 sec) farming-1.inp - OK ( 12.03 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853599 OK ( 1.54 sec) Ne-periodic-shortrange.inp -772.98184640120962 OK ( 10.42 sec) wB97X-V.inp -1.11098988553660 OK ( 4.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-hybrid-4 (75 of 228) done in 70.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 2.60 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 1.05 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 2.42 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 2.28 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 1.78 sec) no-gapw-1.inp 0.239535E+04 OK ( 5.13 sec) no-gapw-2.inp 0.134947E+05 OK ( 1.77 sec) no-gapw-3.inp 0.135135E+05 OK ( 2.46 sec) no-gapw-4.inp 0.380131E+03 OK ( 4.11 sec) no-gapw-5.inp 0.163574E+05 OK ( 1.47 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 2.58 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 2.44 sec) no-gapw-1-distributed.inp 0.243668E+04 OK ( 3.84 sec) no-gapw-1-replicated.inp 0.243668E+04 OK ( 4.26 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 2.19 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 1.92 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 1.35 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 1.09 sec) no-gapw-gpw-1.inp 0.162123E+04 OK ( 1.20 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.53 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 3.04 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 3.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-nmr-6 (77 of 228) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/SE/regtest-3-4 (89 of 228) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-mp2-3 (90 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649992146 OK ( 3.82 sec) almo-no-deloc.inp -137.557304848837788 OK ( 3.31 sec) s-almo-no-deloc.inp -376.101195076451859 OK ( 5.71 sec) FH-chain.inp -98.108319996672193 OK ( 4.95 sec) ion-pair.inp -115.006279649267995 OK ( 43.60 sec) LiF.inp -127.539319485659462 OK ( 10.77 sec) zero-electron-frag.inp -98.728605260047260 OK ( 7.18 sec) matrix-iterate.inp -127.379124535900786 OK ( 13.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-almo-2 (68 of 228) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-sccs-2 (91 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488246764 OK ( 2.27 sec) ZrF2-PM6.inp -986.05934590953086 OK ( 0.87 sec) Hg_cat.inp -17.60873200000000 OK ( 0.21 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.02 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.03 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.04 sec) Fe2.inp -841.18110698087821 OK ( 0.16 sec) FeC.inp -545.05816363206429 OK ( 0.15 sec) FeH_1cat.inp -427.83088810217504 OK ( 0.18 sec) FeH_7cat.inp -144.32569270051383 OK ( 0.13 sec) FeH_8cat.inp -46.77363824958220 OK ( 0.16 sec) FeH_9cat.inp 11798.83943644446845 OK ( 0.04 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968348173 OK ( 2.07 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488246764 OK ( 2.23 sec) CH3Cl2.inp -675.24590158166950 OK ( 1.17 sec) c2h5cl.inp -567.95662868872819 OK ( 11.03 sec) sio2.inp -655.26147156432012 OK ( 3.64 sec) stp1.inp -1789.84713338782262 OK ( 0.19 sec) stp2.inp -1866.80999960501708 OK ( 0.25 sec) stp3.inp -1830.57737362865419 OK ( 0.25 sec) stp4.inp -1855.59205973407529 OK ( 0.22 sec) stp6.inp -1789.84713338782262 OK ( 0.18 sec) scan_zn_1w_cp2k.inp -282.31129947389365 OK ( 2.15 sec) zn_1w_debug.inp -329.29454943647085 OK ( 9.44 sec) H2O-32.inp -10178.11028409491155 OK ( 5.76 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983702 OK ( 0.27 sec) 2h2o_disp1.inp -649.05174548613741 OK ( 0.20 sec) 2h2o_disp2.inp -649.05174548613741 OK ( 0.21 sec) 2h2o_disp3.inp -649.14047694571298 OK ( 0.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/SE/regtest-2-2 (79 of 228) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-dm-ls-scf-3 (92 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-ot-1 H2O.inp -17.13993164015303 OK ( 1.30 sec) H2O-print.inp -17.13993164015303 OK ( 2.21 sec) H2O-OT-1.inp -17.13993288492856 OK ( 1.44 sec) H2O-OT-2.inp -17.13993271168259 OK ( 1.22 sec) H2O-OT-3.inp -17.14010565282610 OK ( 4.06 sec) H2O-OT-4.inp -17.13983663781180 OK ( 0.68 sec) H2O-OT-5.inp -17.14028119979582 OK ( 0.44 sec) H2O-OT-6.inp -17.14023441029536 OK ( 1.97 sec) H2-1.inp -0.81434928939886 OK ( 1.75 sec) H2-2.inp -0.80551808334119 OK ( 1.32 sec) H2-3.inp -0.81893458480537 OK ( 1.79 sec) Ar-14.inp -20.95260103651542 OK ( 0.26 sec) Ar-15.inp -20.94915328744441 OK ( 0.43 sec) Ar-16.inp -20.95260103651541 OK ( 0.32 sec) Ar-17.inp -20.94915310647809 OK ( 0.36 sec) Ar-18.inp -20.95260103651541 OK ( 0.30 sec) Ar-19.inp -20.94915329488925 OK ( 0.39 sec) Ar-20.inp -20.95260103651541 OK ( 0.28 sec) Ar-21.inp -20.94915329581158 OK ( 0.31 sec) H2O-7.inp -16.61131961071498 OK ( 0.41 sec) H2O-8.inp -16.81098264028682 OK ( 1.39 sec) H2O-9.inp -16.81101028499615 OK ( 0.89 sec) H2O-10.inp -16.81101154767016 OK ( 0.95 sec) H2O-OT-ASPC-1.inp -17.13993294716182 OK ( 2.01 sec) H2O-OT-ASPC-2.inp -17.13994191007622 OK ( 1.51 sec) H2O-OT-ASPC-3.inp -17.13994199188305 OK ( 2.36 sec) H2O-OT-ASPC-4.inp -17.13994198373085 OK ( 2.27 sec) H2O-OT-ASPC-5.inp -17.13993068757216 OK ( 1.14 sec) H2O-OT-ASPC-6.inp -17.13941008471566 OK ( 0.99 sec) H2O-bs_input.inp -17.13993294311398 OK ( 0.98 sec) H2O-broyden-1.inp -17.16150836007282 OK ( 2.19 sec) H2O-broyden-2.inp -17.16049547957362 OK ( 2.63 sec) H2O-inverse_up.inp -17.14017488226970 OK ( 2.04 sec) H2O-magnetic.inp 0.00000000 OK ( 0.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-ot-1 (78 of 228) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-hole-funct (93 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.056222251243572 OK ( 20.94 sec) RI_MP2_H2O_MME.inp -17.054236985658868 OK ( 3.31 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399834361 OK ( 4.70 sec) RI_MP2_CH3.inp -7.285019528816034 OK ( 24.70 sec) opt_basis_O_ext_init.inp -0.09704622647641 OK ( 10.02 sec) opt_basis_O_auto_gen.inp -0.09700204965883 OK ( 10.40 sec) opt_basis_O_num_func.inp -0.09706603682350 OK ( 9.65 sec) RI_MP2_CH3_auto.inp -7.284947608511056 OK ( 23.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-ri-mp2 (67 of 228) done in 110.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/MC/regtest (94 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005035 OK ( 6.28 sec) H2_dist_0.9_pao.inp -1.153696829898630 OK ( 7.01 sec) H2_dist_1.2_pao.inp -1.105593015894112 OK ( 5.36 sec) H2_dist_0.9_GP.inp -1.153605590903574 OK ( 0.70 sec) H2_dist_0.9_NN.inp -1.153602373733895 OK ( 2.88 sec) H2_dist_0.9_LAZY.inp -1.153510619359035 OK ( 0.65 sec) H2_GP_pot_checkforces.inp - OK ( 4.33 sec) H2_GP_overlap_checkforces.inp - OK ( 4.12 sec) H2_GP_r12_checkforces.inp - OK ( 4.25 sec) H2_LAZY_checkforces.inp - OK ( 4.67 sec) H2_NN_r12_checkforces.inp - OK ( 6.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-pao-4 (82 of 228) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/SE/regtest-3-2 (95 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049549434 OK ( 15.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-sccs-2 (91 of 228) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-bs (96 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200878431 OK ( 8.79 sec) CH3_GPW.inp -7.299545145780591 OK ( 13.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-mp2-3 (90 of 228) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-dft-filtermat (97 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-gapw-1 CO.inp -110.24233125204854 OK ( 0.38 sec) CO_xastphh.inp -100.25171072119451 OK ( 0.72 sec) CO_xastphh_r.inp -90.51322995242356 OK ( 1.26 sec) CO_xastpfh.inp -79.09997117400216 OK ( 1.61 sec) CH3SH_xastpfh_overlap.inp -430.51912534155190 OK ( 15.12 sec) CH3SH_xastpfh_list.inp -430.51907934798328 OK ( 4.21 sec) c8_pmix_gapw_all.inp -302.63376739633406 OK ( 6.82 sec) c8_pmix_gapw_all_xashh.inp -297.77088288778634 OK ( 5.29 sec) c8_broy_gapw_all.inp -303.76231051465669 OK ( 1.32 sec) c8_broy_gapw_all_xashh.inp -296.95066303780970 OK ( 13.20 sec) CO_xastpfh_gsot.inp -79.09997113686536 OK ( 2.60 sec) CO_xastpflex.inp -104.77564814885730 OK ( 6.50 sec) CO_xastpflex_c0.3l0.7.inp -96.35057107058907 OK ( 0.92 sec) CO_xastpflex_c0.3.inp -96.24333752602618 OK ( 1.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-gapw-1 (80 of 228) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-nmr-4 (98 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725421344 OK ( 7.40 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726265904 OK ( 8.72 sec) Ar_mixed_cuboidal.inp -21.07447022552329 OK ( 18.64 sec) Ar_mixed_cylindrical.inp -21.07447169544877 OK ( 19.54 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467316 OK ( 2.05 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467316 OK ( 1.68 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550815 OK ( 5.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-ps-implicit-1-1 (81 of 228) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-gpw-7 (99 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-almo-1 almo-x.inp -137.653122944336587 OK ( 3.08 sec) almo-guess.inp -137.653042893416256 OK ( 6.75 sec) almo-scf.inp -137.652214083887628 OK ( 7.63 sec) almo-d.inp -85.963944793639399 OK ( 14.37 sec) almo-fullx.inp -137.653899517584335 OK ( 3.61 sec) almo-fullx-then-scf.inp -137.653043387705907 OK ( 5.47 sec) almo-then-wannier.inp -137.653091046048388 OK ( 3.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-almo-1 (87 of 228) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-pol (100 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 2.73 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 2.29 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 2.80 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 2.53 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 2.58 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 3.08 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 2.88 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 2.79 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 3.01 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 2.59 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 2.44 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 2.60 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 2.42 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 2.60 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 9.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-nmr-1 (85 of 228) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-6 (101 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668838517 OK ( 6.15 sec) Al2O3.inp -202.455703790512871 OK ( 5.43 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 3.30 sec) Co_complex.inp -134.129933980148053 OK ( 1.60 sec) N3_rp_md.inp -270.165560049589317 OK ( 10.31 sec) N3_dp_md.inp -270.165693708851904 OK ( 9.62 sec) N3_rp_dp_md.inp -270.165612978410820 OK ( 14.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/SE/regtest-3-4 (89 of 228) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-ps-implicit-1-2 (102 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-ot-2 N3-1.inp -29.59821176173586 OK ( 0.38 sec) N3-2.inp -29.65932125330292 OK ( 1.65 sec) N3-3.inp -29.49104040672937 OK ( 1.93 sec) N3-4.inp -29.21393266860828 OK ( 2.00 sec) N3-5.inp -29.50636857429722 OK ( 4.08 sec) N3-6.inp -29.47155900771805 OK ( 2.03 sec) N3-7.inp -29.34245996482483 OK ( 2.74 sec) N3-8.inp -27.49588880554480 OK ( 2.08 sec) N3-9.inp -29.51855094443917 OK ( 1.91 sec) N3-10.inp -29.76885496572671 OK ( 1.23 sec) H2O-sic-ad-1.inp -16.09479367270069 OK ( 0.68 sec) H2O-sic-ad-2.inp -16.19211475612122 OK ( 0.81 sec) H-1.inp -0.48747822927140 OK ( 0.32 sec) H-2.inp -0.48747588716604 OK ( 0.28 sec) H2O-1.inp -15.42239209734336 OK ( 0.30 sec) H2O.inp -17.16150637178209 OK ( 1.13 sec) H2O-dist-1.inp -34.28553811387585 OK ( 0.68 sec) H2O-dist-2.inp -34.28553811387586 OK ( 0.61 sec) H2O-dist-3.inp -34.28553811387585 OK ( 0.50 sec) H2O-dist-4.inp -34.28553811387585 OK ( 0.63 sec) H2O-dist-8.inp -33.47012389900128 OK ( 0.26 sec) H2_trip.inp -0.71619563505473 OK ( 0.69 sec) C-sic-1.inp -5.25260234791277 OK ( 1.42 sec) C-sic-2.inp -5.28420620593517 OK ( 0.96 sec) C_ot.inp -5.33746454516253 OK ( 0.44 sec) C_fermi.inp -5.34109284627943 OK ( 0.40 sec) Al_fermi.inp -8.17296838750617 OK ( 2.03 sec) H2O-plan-2.inp - OK ( 1.80 sec) H2O-plan-3.inp - OK ( 14.62 sec) H2O-broy.inp -15.92280592861541 OK ( 0.44 sec) H2O-dist-17.inp -33.47012389900128 OK ( 0.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-ot-2 (86 of 228) done in 58.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931219 OK ( 4.53 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832474 OK ( 5.17 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710761742 OK ( 0.97 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850055908 OK ( 0.90 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290239775 OK ( 0.35 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605729192 OK ( 1.88 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854821465 OK ( 0.87 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835198 OK ( 5.45 sec) CH_GV09_1.0.inp -4.43307760723408 OK ( 8.77 sec) H2O_GV09_1.0.inp -13.36025091212358 OK ( 13.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-hole-funct (93 of 228) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-dft-vdw-corr-2 (104 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 0.61 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818487 OK ( 4.99 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106187 OK ( 1.87 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 1.31 sec) multipole_dipole.dbg_f_real.inp -0.386351982869721 OK ( 1.91 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345748 OK ( 2.40 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 1.92 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 4.41 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621586 OK ( 3.17 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.53 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.35 sec) multipole_ch_dip.dbg_st.inp 0.0000000140 OK ( 1.86 sec) multipole_ch_dip_qu.dbg_st.inp 0.0000000363 OK ( 1.04 sec) multipole_ch_qu.dbg_st.inp 0.0000000514 OK ( 1.15 sec) multipole_charge.dbg_st.inp 0.0000000017 OK ( 0.29 sec) multipole_dip_qu.dbg_st.inp 0.0000000326 OK ( 1.19 sec) multipole_dipole.dbg_st.inp 0.0000000107 OK ( 1.33 sec) multipole_quadrupole.dbg_st.inp 0.0000000579 OK ( 2.38 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 1.11 sec) water_charge_array.inp -0.396436748361E-03 OK ( 1.07 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 0.92 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 0.91 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 1.86 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 1.35 sec) argon_atprop.inp -0.211229963864E+00 OK ( 1.59 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 2.20 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 5.08 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-1-4 (88 of 228) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-sparsity (105 of 228) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/SE/regtest-2-1 (103 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 18.84 sec) JAC_us.inp -0.123302841454E+03 OK ( 17.46 sec) JAC_gen.inp -0.125331681881E+03 OK ( 17.99 sec) arginine.inp 0.109450724370E+00 OK ( 0.30 sec) arginine0.inp 0.115267385339E+00 OK ( 0.23 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.23 sec) water_reord.inp 0.183700943310E-02 OK ( 1.59 sec) phenobenz.inp 0.218738848257E+00 OK ( 0.30 sec) liquid.inp -0.857747949868E+02 OK ( 1.66 sec) wat125.inp -0.201482786158E+01 OK ( 1.09 sec) wat125_Tanneal.inp 125.767 OK ( 1.16 sec) wat125_Tanneal_restart.inp 443.013 OK ( 0.96 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 1.30 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.12 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.10 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.34 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 1.32 sec) acn-2.inp - OK ( 0.97 sec) H2OFe-5_75-2.inp - OK ( 0.62 sec) I3.inp 0.130398739829E+02 OK ( 0.16 sec) water_tip4p.inp -0.111390529409E-01 OK ( 1.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-5 (84 of 228) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-admm-2 (106 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 0.44 sec) H2O-32-dftb-ls-8.inp -65.156509052448342 OK ( 0.37 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112366 OK ( 0.34 sec) H2_curvy-1.inp -27.808687287777044 OK ( 2.16 sec) H2_curvy-2.inp -27.808687287777047 OK ( 5.91 sec) H2_curvy-3.inp -27.808687287777044 OK ( 2.24 sec) H2O-chebyshev-01.inp -32.574187281046825 OK ( 1.01 sec) H2O-ewindow-01.inp -17.178459065016831 OK ( 7.62 sec) H2O-dft-ecube.inp -51.496123150108964 OK ( 5.53 sec) H2O-dipole.inp 0.48621123 OK ( 4.20 sec) H2O-restart-write.inp -51.496123150108978 OK ( 3.88 sec) H2O-restart-read.inp -51.496123419141632 OK ( 2.40 sec) H2O-restart-read-curvy.inp -51.496124074418297 OK ( 3.34 sec) H2O-curvy-prop.inp -17.163926787927863 OK ( 5.49 sec) H2O-dftb-tc2-1.inp -65.156509353902877 OK ( 0.38 sec) H2O-dftb-tc2-2.inp -65.156509348964946 OK ( 0.39 sec) ch4_DIIS-TRS4.inp -7.995026750654151 OK ( 0.63 sec) cho_DIIS-TRS4.inp -22.137028020221504 OK ( 1.01 sec) C_TRS4.inp -5.308558242117886 OK ( 2.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-dm-ls-scf-3 (92 of 228) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-double-hybrid-2 (107 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833304651 OK ( 6.83 sec) cu2cl6_m3_std.inp -169.43148292183912 OK ( 7.55 sec) cu2cl6_m1_clp6cud9.inp -183.98920658853504 OK ( 7.41 sec) cu2cl6_m3_clp6cud9.inp -183.76051966167066 OK ( 10.53 sec) o2.inp -31.67129696553194 OK ( 10.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-bs (96 of 228) done in 45.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641284436 OK ( 7.55 sec) Si_bulk8-2.inp -31.297821641236713 OK ( 7.49 sec) Si_bulk8-3.inp -31.297821641278912 OK ( 8.53 sec) Si_bulk8-4.inp -31.297821641267827 OK ( 9.08 sec) Si_bulk8-5.inp -31.297821642378064 OK ( 7.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-dft-filtermat (97 of 228) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-dm-ls-scf-1 (109 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636385561181 OK ( 15.12 sec) H2O_H2_pbe_mp2.inp -18.317851247003897 OK ( 17.11 sec) H2O_H2_pbe_rpa_restart.inp -18.361086670577919 OK ( 6.67 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805910802 OK ( 54.22 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711921 OK ( 7.72 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558191 OK ( 7.59 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244877 OK ( 15.24 sec) H2O_H2_pbe_grid.inp -18.324624975505891 OK ( 14.57 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387296 OK ( 6.14 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378215 OK ( 6.43 sec) H_H_given_embed.inp -0.490806789474798 OK ( 2.54 sec) H2O_H2_pbe_baerends_uks.inp -18.324676016765938 OK ( 23.93 sec) H2O_H2_pbe_FAB.inp -18.382658543410383 OK ( 24.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-embed (60 of 228) done in 206.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-admm-dm (110 of 228) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/SE/regtest (108 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216396110 OK ( 3.21 sec) si8_broy_kry.inp -31.06534449816884 OK ( 4.50 sec) si8_broy_kry_r.inp -31.06537126804283 OK ( 13.70 sec) H2O-meta-mindisp.inp -0.171442928644E+02 OK ( 3.31 sec) H2O-meta-mindisp2.inp -0.171500041399E+02 OK ( 3.61 sec) si8_broy_lsd.inp -31.14863007675819 OK ( 5.53 sec) md-01.inp -0.116386167908E+01 OK ( 5.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-gpw-7 (99 of 228) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-md-extrap (111 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.02 sec) O2.inp -23.350344185743438 OK ( 2.31 sec) H2O-3.inp -23.374149178307931 OK ( 7.42 sec) N3-rp_colvar.inp -270.215634431172361 OK ( 8.85 sec) Periclase.inp -44.998481897024931 OK ( 2.84 sec) Periclase_2.inp -42.823082233164541 OK ( 7.60 sec) H2O-MNDO-KDSOd.inp -351.37908064005404 OK ( 4.88 sec) LM-KSDO.inp -5270.28169316242565 OK ( 4.38 sec) LM-KSDO-D.inp -5270.37710158078062 OK ( 6.82 sec) SiO2.inp -2190.75485638742612 OK ( 11.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/SE/regtest-3-2 (95 of 228) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-double-hybrid-3 (112 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 0.82 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 2.23 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 2.06 sec) o2-gapw-uks-1.inp 0.754417E+03 OK ( 5.71 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 0.64 sec) c2h2_list-1.inp 0.287950E+03 OK ( 3.96 sec) no_list-1.inp 0.105739E+04 OK ( 6.21 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 4.83 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 7.12 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 3.15 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 1.86 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 1.99 sec) o2-gapw-uks-restart-1.inp 0.754508E+03 OK ( 6.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-nmr-4 (98 of 228) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-ps-implicit-2-3 (113 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 1.86 sec) MC_QS_restart.inp -51.34909000 OK ( 2.48 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 2.08 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 1.76 sec) GEMC_swap_box1.inp 0.55872200 OK ( 2.00 sec) canonical.inp 0.55333815 OK ( 0.15 sec) canonical_bias.inp 0.38566238 OK ( 0.46 sec) virial.inp -.723498E+03 OK ( 0.67 sec) hmc.inp -2.49775342 OK ( 16.67 sec) MC_QS_cluster.inp -123.50714373337344 OK ( 45.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/MC/regtest (94 of 228) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-gpw-2-2 (114 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.10 sec) H2OandI-dangchang.inp -0.264972264737E+01 OK ( 18.23 sec) deca_cg.inp -0.710872118265616 OK ( 0.36 sec) deca_sc.inp -0.252779471272460 OK ( 0.58 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.04 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.06 sec) nacl_cg.inp -160.303854183949881 OK ( 1.76 sec) nacl_sc.inp -160.303854183861347 OK ( 4.17 sec) quartz_cg.inp 0.110910625643E+02 OK ( 13.76 sec) quartz_sc.inp 0.110910625668E+02 OK ( 11.56 sec) flibe.inp -0.117512040363E+01 OK ( 0.14 sec) fli_small1.inp 1.310083443876858 OK ( 0.03 sec) fli_small2.inp -0.280532103030175 OK ( 0.03 sec) fli_small3.inp -0.204261021617205 OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-pol (100 of 228) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-epr-1 (115 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587663 OK ( 1.03 sec) Ar-ref-2.inp -42.09263109461518 OK ( 1.26 sec) Ar-ref-3.inp -42.11488990470016 OK ( 8.95 sec) Ar-ref-4.inp -42.28547136845753 OK ( 11.84 sec) Ar-ref-5.inp -42.11488990470015 OK ( 4.26 sec) Ar-ref-6.inp -42.28547136845758 OK ( 5.06 sec) Ar-ref-7.inp -42.28547136845753 OK ( 5.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-sparsity (105 of 228) done in 40.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273358 OK ( 0.05 sec) c2h4.inp -311.78373390456716 OK ( 0.05 sec) ch2o.inp -475.58698781898659 OK ( 0.10 sec) ch4.inp -180.05471494670999 OK ( 0.06 sec) ch4-restart.inp -180.05471494670985 OK ( 0.04 sec) h2o.inp -348.56201315271994 OK ( 0.21 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.34 sec) h2op.inp -325.35457974557698 OK ( 0.10 sec) hcn.inp -346.49686119222838 OK ( 0.07 sec) hf.inp -499.98506659307861 OK ( 0.21 sec) nh4.inp -256.98965446201572 OK ( 0.12 sec) st.inp -2068.33296097919356 OK ( 0.77 sec) ch4-ot.inp -180.05385433112997 OK ( 0.29 sec) h2o_lsd-ot.inp -348.56201309940298 OK ( 5.04 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509795 OK ( 0.34 sec) NO2-ROKS.inp -746.41195758854064 OK ( 0.31 sec) hf_z.inp -499.28113628477740 OK ( 0.24 sec) h2o_meta.inp -0.127588615393E+02 OK ( 2.62 sec) H2O-PDDG.inp -327.87747718063764 OK ( 0.06 sec) b2h6_pm6.inp -191.26932146375512 OK ( 0.24 sec) ch2o_pm6.inp -440.23051289700743 OK ( 0.21 sec) hcn_pm6.inp -314.52868313880816 OK ( 0.20 sec) md.inp -233.396761017508197 OK ( 3.10 sec) O2-ROKS-PM6.inp -580.14588779285589 OK ( 0.39 sec) hcl.inp -279.22122951626676 OK ( 3.33 sec) hcl_ot.inp -279.22471953340698 OK ( 10.16 sec) hcl_z.inp -279.21403016786422 OK ( 3.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/SE/regtest-2-1 (103 of 228) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-3 (117 of 228) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-4 (116 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 2.20 sec) dftd3_t5.inp -0.00012095226817 OK ( 2.09 sec) dftd3_t6.inp -84.2986351038 OK ( 4.28 sec) dftd3_t7.inp -84.2986244998 OK ( 4.25 sec) dftd3_t8.inp -0.00115782786021 OK ( 7.39 sec) dftd3_t9.inp -0.00115772641844 OK ( 2.81 sec) dftd3_t10.inp -0.00117296325816 OK ( 2.83 sec) dftd3_t11.inp -84.2986400085 OK ( 4.49 sec) dftd3_t12.inp -0.00117296325816 OK ( 2.91 sec) dftd3_t13.inp -0.00045037056834 OK ( 0.77 sec) dftd3_t14.inp -0.00022349123009 OK ( 0.76 sec) argon01.inp -85.04629442522658 OK ( 1.32 sec) argon02.inp -85.20827670474661 OK ( 1.40 sec) argon03.inp -84.84223598446212 OK ( 2.76 sec) argon04.inp -84.50690854765951 OK ( 1.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-dft-vdw-corr-2 (104 of 228) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-hybrid-3 (118 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 1.38 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 2.13 sec) JAC_distr.inp -0.123353543684E+03 OK ( 21.00 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.46 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.13 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 1.26 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.55 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 3.44 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.77 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.21 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.13 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 0.70 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 0.63 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 0.67 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 1.59 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 1.56 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 1.54 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 1.52 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 1.62 sec) cubane_15.inp 0.1143720633 OK ( 0.67 sec) cubane_0.inp 0.1143720633 OK ( 0.70 sec) cf_genpot_debug.inp - OK ( 0.25 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 2.37 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 1.52 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.68 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 ( 0.06 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.43 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.48 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.55 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.53 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-6 (101 of 228) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-excl-R (119 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/SE/regtest H2O-MNDO.inp -351.41062851273358 OK ( 0.06 sec) c2h4.inp -311.78373390456716 OK ( 0.06 sec) ch2o.inp -475.58698781898772 OK ( 0.11 sec) ch4.inp -180.05471494670999 OK ( 0.07 sec) ch4-restart.inp -180.05471494670985 OK ( 0.04 sec) h2o.inp -348.56201315272006 OK ( 0.22 sec) h2o_lsd.inp -348.56201315083581 OK ( 0.33 sec) h2op.inp -325.35457974557698 OK ( 0.09 sec) hcn.inp -346.49686119222838 OK ( 0.06 sec) hf.inp -499.98506659307861 OK ( 0.22 sec) nh4.inp -256.98965446201578 OK ( 0.13 sec) st.inp -2068.33296098785513 OK ( 0.76 sec) ch4-ot.inp -180.05385433112997 OK ( 0.29 sec) h2o_lsd-ot.inp -348.56201309940354 OK ( 5.06 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509648 OK ( 0.34 sec) NO2-ROKS.inp -746.41195754911564 OK ( 0.36 sec) c2h4_rm1.inp -306.76506723639005 OK ( 0.07 sec) h2op_2.inp -329.25843415800335 OK ( 0.89 sec) h2po4.inp -2630.34613336739540 OK ( 3.53 sec) geom.inp -5484.98115383716959 OK ( 4.82 sec) b2h6_pm6.inp -191.26932146375484 OK ( 0.25 sec) ch2o_pm6.inp -440.23051289700646 OK ( 0.22 sec) hcn_pm6.inp -314.52868313880890 OK ( 0.16 sec) H2O-MNDOD.inp -351.41062850631886 OK ( 0.28 sec) hcl.inp -277.98253318495534 OK ( 0.06 sec) brcl.inp -421.70439235613480 OK ( 0.07 sec) sih_x.inp -96.26092844300443 OK ( 0.08 sec) sih_y.inp -96.26092844300442 OK ( 0.07 sec) tio.inp -349.24954119989457 OK ( 0.06 sec) tio_noheader.inp -349.24954119989457 OK ( 0.08 sec) H2O-MNDO-si.inp -351.41062850810084 OK ( 0.06 sec) H2O-MNDO-si-nc.inp -351.41062851273358 OK ( 0.07 sec) h2o_gks.inp -312.50238362395925 OK ( 0.06 sec) h2o_gks_p.inp -312.50255232278835 OK ( 1.13 sec) h2o_gks_e.inp -312.28506268669423 OK ( 1.14 sec) ice-ewald-mol.inp -2502.02061965270286 OK ( 0.53 sec) ice-ewald-nomol.inp -2502.02061965270286 OK ( 0.57 sec) ice-ewald-r_cut.inp -2502.01852258319150 OK ( 0.56 sec) dimer_atprop.inp -697.08211512092521 OK ( 1.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/SE/regtest (108 of 228) done in 36.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596212970 OK ( 15.06 sec) hellium-pbe-4A.inp -4.96152027219945 OK ( 29.47 sec) hellium-pbe-5A.inp -4.96149931110128 OK ( 25.15 sec) ethylene-pbe-4A.inp -26.56120428551344 OK ( 20.03 sec) furane-pbe-4A.inp -80.83277822270708 OK ( 47.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-pod (83 of 228) done in 140.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-excl-G (121 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-md-extrap extrap-1.inp -34.29743948288447 OK ( 1.37 sec) extrap-2.inp -34.29743973262727 OK ( 1.39 sec) extrap-3.inp -34.29743973259222 OK ( 1.33 sec) extrap-4.inp -23.96820372058746 OK ( 1.62 sec) extrap-5.inp -34.29743973259222 OK ( 1.51 sec) extrap-6.inp -34.29743996643140 OK ( 1.48 sec) extrap-7.inp -24.76644638274722 OK ( 1.78 sec) extrap-8.inp -34.29743818524955 OK ( 1.24 sec) extrap-9.inp -34.29743969070997 OK ( 1.72 sec) extrap-10.inp -34.29743973259221 OK ( 1.49 sec) extrap-1-far.inp -34.03789137521022 OK ( 1.20 sec) extrap-2-far.inp -34.03789135561566 OK ( 1.30 sec) extrap-3-far.inp -34.03789135566729 OK ( 1.30 sec) extrap-4-far.inp -34.03789135568096 OK ( 1.33 sec) extrap-5-far.inp -34.03789135566731 OK ( 1.32 sec) extrap-6-far.inp -34.03789123925031 OK ( 1.24 sec) extrap-7-far.inp -34.03789133026791 OK ( 1.43 sec) extrap-8-far.inp -34.03789135566647 OK ( 1.30 sec) extrap-9-far.inp -34.03789156693590 OK ( 2.61 sec) extrap-10-far.inp -34.03789135566730 OK ( 1.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-md-extrap (111 of 228) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/ATOM/regtest-2 (122 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055041152 OK ( 1.44 sec) H2-big-2.inp -27.808422055528283 OK ( 1.47 sec) H2-big-3.inp -27.808586398678838 OK ( 1.41 sec) H2-big-4.inp -27.808505168773824 OK ( 1.60 sec) H2-big-5.inp -18.233645147453611 OK ( 0.65 sec) H2-big-6.inp -18.233645147453611 OK ( 0.60 sec) H2-big-7.inp -27.808422055041149 OK ( 2.93 sec) H2-big-8.inp -27.808422055041152 OK ( 2.65 sec) H2-big-9.inp -27.808395635731483 OK ( 1.40 sec) H2-big-10.inp -27.861568791646757 OK ( 5.95 sec) H2-big-11.inp -27.861590248853283 OK ( 11.51 sec) H2-big-12.inp -27.808422055041152 OK ( 1.46 sec) H2O-32-se-ls-2.inp -91.844809918019422 OK ( 1.21 sec) H2-big-nimages.inp -27.808422055041145 OK ( 2.11 sec) H2O-32-dftb-ls-2.inp -32.574187281046825 OK ( 0.61 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537340 OK ( 1.15 sec) H2O-32-dftb-ls-3.inp -65.156508566365332 OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-dm-ls-scf-1 (109 of 228) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-lrigpw (123 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246289275 OK ( 7.29 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080372851 OK ( 8.25 sec) CH3-BP-CAUCHY.inp -7.36936246289275 OK ( 7.86 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080372850 OK ( 8.90 sec) CH4-BP-MO_DIAG.inp -8.07859057522399 OK ( 4.85 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522400 OK ( 4.93 sec) CH4-BP-NONE.inp -8.07630758920095 OK ( 5.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-admm-2 (106 of 228) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-lrigpw-2 (124 of 228) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QMMM/QS/regtest-3 (120 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.407240364456342 OK ( 24.86 sec) H2O_DSD-BLYP.inp -76.445481876244173 OK ( 28.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-double-hybrid-2 (107 of 228) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-admm-3 (125 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797546 OK ( 8.86 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672462 OK ( 10.41 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209012 OK ( 12.84 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230254 OK ( 1.85 sec) Ar_neumann.inp -21.07453252008566 OK ( 28.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-ps-implicit-1-2 (102 of 228) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-gw-cubic (126 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245524878 OK ( 8.28 sec) CH3-BP-NONE_DM.inp -7.36784986949234 OK ( 7.97 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787150447 OK ( 9.17 sec) CH4-BP-NONE_DM.inp -8.07630758920115 OK ( 4.62 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364429 OK ( 6.80 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448824591 OK ( 4.15 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554813 OK ( 5.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-admm-dm (110 of 228) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-double-hybrid-1 (127 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.418589977568828 OK ( 17.34 sec) CH3_B2PLYP_allelec.inp -39.776989558289067 OK ( 27.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-double-hybrid-3 (112 of 228) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-mp2-4 (128 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674841392 OK ( 4.17 sec) H2O-meta.inp -17.16168353864565 OK ( 4.02 sec) H2O-meta_res0.inp -17.16173774136353 OK ( 1.81 sec) H2O-meta_res1.inp -17.16200759021189 OK ( 1.09 sec) H2O-meta_res2.inp -17.16019189138903 OK ( 2.55 sec) H2O-meta_res3.inp -17.16211383661780 OK ( 2.98 sec) H2O-tpss.inp -34.47564039699694 OK ( 2.38 sec) H2O-tpss_new.inp -34.47564039699694 OK ( 1.65 sec) farming.inp - OK ( 4.32 sec) H2O-meta_coord.inp -0.171568202244E+02 OK ( 4.20 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 2.36 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 2.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-gpw-2-2 (114 of 228) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-sym-3 (129 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134795 OK ( 31.52 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400041272 OK ( 15.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-ps-implicit-2-3 (113 of 228) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-gpw-6-4 (130 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.22 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 0.72 sec) nh3-meta-ref.inp - OK ( 0.38 sec) nh3-meta-ref2.inp - OK ( 0.14 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 0.76 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 1.30 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 1.07 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 0.67 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 0.66 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 0.60 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 0.89 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.08 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.20 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.17 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.16 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.21 sec) H2O-restraint_3x3.inp 0.769155421055E-03 OK ( 0.08 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.23 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.19 sec) loop.inp -0.110975214201E+01 OK ( 0.44 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.18 sec) cyhex.inp 0.334467445119E-01 OK ( 0.14 sec) cycbut.inp 0.146699955633E+00 OK ( 0.20 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.10 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.10 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.10 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.10 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.10 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.12 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.16 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.09 sec) acn_respa.inp -0.161228239673E+00 OK ( 0.91 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.15 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.27 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.13 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.20 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.19 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 0.77 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 0.69 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.18 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.13 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 0.62 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 0.72 sec) nh3-meta-walks_1r.inp 0.955868401521E-02 OK ( 0.80 sec) nh3-meta-walks_2r.inp 0.146633526480E-01 OK ( 0.59 sec) H2O-meta-combine.inp 0.103117811762E-02 OK ( 0.16 sec) lewis.inp -25.423499443424976 OK ( 0.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-4 (116 of 228) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/LIBTEST (131 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.32 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.31 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 ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.17 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 ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.15 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.14 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.13 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 ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-excl-R (119 of 228) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-5-vib (132 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.16 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 ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.12 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.12 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 ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.12 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 ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.14 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 ( 0.14 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 ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-excl-G (121 of 228) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-hfx-stress (133 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 6.92 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 10.23 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 7.95 sec) NO2-EPR-keys-1.inp -0.137161E-02 OK ( 6.47 sec) H2Om.inp -75.90112324269234 OK ( 7.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-epr-1 (115 of 228) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-admm-1 (134 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.15 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.35 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.16 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.67 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.22 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.35 sec) al2o3.inp -0.281494799779E+03 OK ( 0.88 sec) al2o3-res.inp -0.281518554272E+03 OK ( 3.19 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.40 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.40 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.42 sec) nh3_dist_npt.inp -0.612567549412E+00 OK ( 0.47 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.24 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.25 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.29 sec) cu_eam_3.inp -0.089118611086518 OK ( 2.49 sec) NaCl.inp -0.754271873807E+02 OK ( 0.50 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.63 sec) water_2_TS.inp -0.0007023080 OK ( 3.40 sec) water_2_TS_CG.inp -0.0034700359 OK ( 7.41 sec) argon.inp -0.0001787063 OK ( 2.07 sec) 2d_pot.inp -0.3565450054 OK ( 0.06 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.36 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.40 sec) ace_ala_nme-amber.inp -0.1257394724 OK ( 0.35 sec) agpt.inp -0.292077327941E+01 OK ( 0.79 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.09 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 ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-3 (117 of 228) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-sym-4 (135 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.26 sec) He_1.inp -1.399307796698 OK ( 0.03 sec) He_2.inp -1.336212351224 OK ( 0.03 sec) He_3.inp -1.416270865184 OK ( 0.03 sec) He_4.inp -1.344280962964 OK ( 0.03 sec) He_5.inp -1.408879880907 OK ( 0.04 sec) F_1.inp -24.171954774816 OK ( 0.09 sec) F_2.inp -24.171954774816 OK ( 0.09 sec) F_3.inp -24.171954774816 OK ( 0.08 sec) F_4.inp -23.517790822114 OK ( 0.05 sec) F_5.inp -23.437623684262 OK ( 0.06 sec) U.inp -25598.253318868861 OK ( 4.85 sec) Ru.inp -15.9518066199 OK ( 2.73 sec) Ru_basis.inp -15.951806619855 OK ( 0.07 sec) Ru_conf.inp -15.9897774741 OK ( 4.50 sec) atom_1.inp -0.462506882641 OK ( 0.07 sec) atom_2.inp -0.356859139125 OK ( 0.05 sec) atom_3.inp -0.462506882641 OK ( 0.07 sec) atom_4.inp -0.146531730136 OK ( 0.07 sec) atom_5.inp -0.462506882641 OK ( 0.06 sec) atom_c1.inp -0.460470116001 OK ( 0.04 sec) atom_c2.inp -0.348633649362 OK ( 0.04 sec) atom_c3.inp -0.460470116001 OK ( 0.04 sec) atom_c4.inp -0.038182392054 OK ( 0.03 sec) atom_c5.inp -0.460470116001 OK ( 0.04 sec) slater_0.inp -2.847630187388 OK ( 0.01 sec) slater_1.inp -526.292493965898 OK ( 0.02 sec) slater_2.inp -24.243036046116 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 ( 0.04 sec) slater_6.inp 3762956.0624375385 OK ( 0.17 sec) slater_7.inp -2.8616551247 OK ( 0.66 sec) slater_8.inp -0.1875976021 OK ( 0.04 sec) slater_9.inp -525.7615443522 OK ( 0.20 sec) slater_10.inp -2.841058209720 OK ( 0.01 sec) Hg.inp -19601.624766751411 OK ( 2.40 sec) C.inp -37.799871796427 OK ( 0.26 sec) C_ADMM.inp -37.758721798834 OK ( 0.20 sec) C_tpss.inp -37.801438870459 OK ( 0.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/ATOM/regtest-2 (122 of 228) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-sym-2 (136 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166135154 OK ( 0.72 sec) C4H10-qmmm-gauss-1.inp -27.99615935895866 OK ( 0.45 sec) C4H10-qmmm-gauss-2.inp -14.5644203759 OK ( 0.62 sec) C4H10-qmmm-gauss-3.inp -16.28646466218864 OK ( 1.01 sec) C4H10-qmmm-gauss-4.inp -14.20640099629949 OK ( 1.08 sec) C4H10-qmmm-gauss-5.inp -14.20640099629949 OK ( 1.06 sec) C4H10-qmmm-gauss-6.inp -14.20640099629965 OK ( 1.21 sec) C4H10-qmmm-gauss-7.inp -14.93841856898771 OK ( 1.10 sec) C4H10-qmmm-gauss-9.inp -14.5593809075 OK ( 0.67 sec) C4H10-qmmm-gauss-10.inp -58.7819435512 OK ( 0.78 sec) C4H10-qmmm-gauss-11.inp -69.4186451941 OK ( 1.87 sec) C11H24-qmmm-gauss-0.inp -27.4305594837 OK ( 1.58 sec) sio2-qmmm-gauss-1.inp -487.25602647620713 OK ( 1.69 sec) sio2-qmmm-gauss-2.inp -487.31898447629749 OK ( 1.56 sec) sio2-qmmm-gauss-3.inp -488.02714101493734 OK ( 1.08 sec) constr.inp -28.2314151412 OK ( 2.75 sec) C4H10-qmmm-gauss-12.inp -14.20640099629962 OK ( 1.07 sec) constr_hb_mm.inp -30.72831524242599 OK ( 1.96 sec) constr_hb_qm.inp -30.55019251857213 OK ( 2.06 sec) water_3_dist.inp -0.171314409831E+02 OK ( 1.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QMMM/QS/regtest-3 (120 of 228) done in 31.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223328 OK ( 7.86 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401858 OK ( 2.67 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312672 OK ( 2.56 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702220 OK ( 7.66 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245474832 OK ( 2.61 sec) Li-hybrid-MCY3.inp -7.46323602712949 OK ( 10.01 sec) Ne-hybrid-MCY3.inp -128.86159937477510 OK ( 3.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-hybrid-3 (118 of 228) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-sym-5 (138 of 228) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-gapw-3 (137 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.05 sec) c_27_CdSb.inp - OK ( 0.07 sec) c_27_Cementite.inp - OK ( 0.08 sec) c_27_CNCl.inp - OK ( 0.06 sec) c_27_Co2Si.inp - OK ( 0.08 sec) c_27_CrB.inp - OK ( 0.04 sec) c_27_Cu3Sb.inp - OK ( 0.05 sec) c_27_CuSbS2.inp - OK ( 0.06 sec) c_27_CuTe.inp - OK ( 0.04 sec) c_27_Fe2C.inp - OK ( 0.06 sec) c_27_FeB.inp - OK ( 0.07 sec) c_27_FeS2.inp - OK ( 0.04 sec) c_27_Ga3Pt5.inp - OK ( 0.07 sec) c_27_GeS.inp - OK ( 0.05 sec) c_27_gPu.inp - OK ( 0.04 sec) c_27_HgCl2.inp - OK ( 0.06 sec) c_27_I2.inp - OK ( 0.03 sec) c_27_KCNS.inp - OK ( 0.09 sec) c_27_MgB2C2.inp - OK ( 0.19 sec) c_27_MgB4.inp - OK ( 0.11 sec) c_27_MnP.inp - OK ( 0.06 sec) c_27_MoPt2.inp - OK ( 0.04 sec) c_27_PbCl2.inp - OK ( 0.04 sec) c_27_PtSn4.inp - OK ( 0.04 sec) c_27_ReSi2.inp - OK ( 0.05 sec) c_27_Sb2O3.inp - OK ( 0.06 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 ( 0.05 sec) c_27_TiO2.inp - OK ( 0.12 sec) c_27_TiS2.inp - OK ( 0.06 sec) c_27_TlF.inp - OK ( 0.04 sec) c_28_aHg.inp - OK ( 0.03 sec) c_28_arsenic.inp - OK ( 0.02 sec) c_28_bPo.inp - OK ( 0.03 sec) c_28_CO.inp - OK ( 0.04 sec) c_28_corundum.inp - OK ( 0.08 sec) c_28_CoU.inp - OK ( 0.05 sec) c_28_CuPt.inp - OK ( 0.05 sec) c_28_Ga4Ni.inp - OK ( 0.06 sec) c_28_NH3.inp - OK ( 0.09 sec) c_28_NiSSb.inp - OK ( 0.09 sec) c_29_Al12W.inp - OK ( 0.05 sec) c_29_aN2.inp - OK ( 0.04 sec) c_29_BC8.inp - OK ( 0.04 sec) c_29_bixbyite.inp - OK ( 0.15 sec) c_29_SC16.inp - OK ( 0.07 sec) c_29_skutterudite.inp - OK ( 0.08 sec) c_2_aPu.inp - OK ( 0.08 sec) c_2_Cf.inp - OK ( 0.04 sec) c_2_P2I4.inp - OK ( 0.03 sec) c_31_aMn.inp - OK ( 0.16 sec) c_31_AsCu3S4.inp - OK ( 0.06 sec) c_31_C3Pu2.inp - OK ( 0.09 sec) c_31_cl16.inp - OK ( 0.06 sec) c_31_Cu5Zn8.inp - OK ( 0.12 sec) c_31_Fe4C.inp - OK ( 0.05 sec) c_31_MgAgAs.inp - OK ( 0.10 sec) c_31_MgSnCu4.inp - OK ( 0.07 sec) c_31_SiF4.inp - OK ( 0.05 sec) c_31_sulvanite.inp - OK ( 0.07 sec) c_31_zincblende.inp - OK ( 0.05 sec) c_32_Ag2O.inp - OK ( 0.06 sec) c_32_aPo.inp - OK ( 0.03 sec) c_32_aReO3.inp - OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-sym-3 (129 of 228) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-ri-laplace-mp2 (139 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198121 OK ( 5.14 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522400 OK ( 4.61 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105474 OK ( 5.05 sec) CH4-BP-CAUCHY.inp -8.07859057522399 OK ( 4.11 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105474 OK ( 4.46 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554813 OK ( 5.17 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003348434 OK ( 5.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-admm-3 (125 of 228) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-sym-1 (140 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/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 ( 0.25 sec) c_17_SeTl.inp - OK ( 0.06 sec) c_17_Si2U3.inp - OK ( 0.04 sec) c_17_SiU3.inp - OK ( 0.04 sec) c_17_TCC.inp - OK ( 0.06 sec) c_17_ThH2.inp - OK ( 0.04 sec) c_17_V4Zn5.inp - OK ( 0.08 sec) c_17_zircon.inp - OK ( 0.10 sec) c_1_AsKSe2.inp - OK ( 0.07 sec) c_1_FeS2.inp - OK ( 0.07 sec) c_21_bainite.inp - OK ( 0.06 sec) c_21_bquartz.inp - OK ( 0.06 sec) c_21_CrSi2.inp - OK ( 0.04 sec) c_21_Mg2Ni.inp - OK ( 0.07 sec) c_22_Al5C3N.inp - OK ( 0.10 sec) c_22_bgraphite.inp - OK ( 0.04 sec) c_22_BN.inp - OK ( 0.04 sec) c_22_moissanite4.inp - OK ( 0.04 sec) c_22_moissanite6.inp - OK ( 0.07 sec) c_22_wurzite.inp - OK ( 0.03 sec) c_23_calcite.inp - OK ( 0.05 sec) c_23_Fe2P.inp - OK ( 0.07 sec) c_23_KAgCN2.inp - OK ( 0.12 sec) c_24_aLa.inp - OK ( 0.04 sec) c_24_AlB4Mg.inp - OK ( 0.07 sec) c_24_AlCCr2.inp - OK ( 0.08 sec) c_24_AlN3Ti4.inp - OK ( 0.11 sec) c_24_AsTi.inp - OK ( 0.06 sec) c_24_BNk.inp - OK ( 0.05 sec) c_24_CaCu5.inp - OK ( 0.04 sec) c_24_CaIn2.inp - OK ( 0.04 sec) c_24_CMo.inp - OK ( 0.06 sec) c_24_CoSn.inp - OK ( 0.04 sec) c_24_Ctb.inp - OK ( 0.06 sec) c_24_Cu2Te.inp - OK ( 0.05 sec) c_24_CuS.inp - OK ( 0.07 sec) c_24_graphite.inp - OK ( 0.05 sec) c_24_hcpA3.inp - OK ( 0.03 sec) c_24_idealo.inp - OK ( 0.05 sec) c_24_InNi2.inp - OK ( 0.06 sec) c_24_lavesC14.inp - OK ( 0.05 sec) c_24_lavesC36.inp - OK ( 0.11 sec) c_24_Li3N.inp - OK ( 0.05 sec) c_24_LiBC.inp - OK ( 0.07 sec) c_24_londsalite.inp - OK ( 0.05 sec) c_24_MoS2.inp - OK ( 0.04 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 ( 0.02 sec) c_24_tridymite.inp - OK ( 0.07 sec) c_24_W2B5.inp - OK ( 0.10 sec) c_25_AgAuSe.inp - OK ( 0.07 sec) c_25_AlPS4.inp - OK ( 0.05 sec) c_25_BaS3.inp - OK ( 0.06 sec) c_27_aIrV.inp - OK ( 0.06 sec) c_27_aNp.inp - OK ( 0.06 sec) c_27_aS.inp - OK ( 0.11 sec) c_27_aU.inp - OK ( 0.03 sec) c_27_bP.inp - OK ( 0.04 sec) c_27_C3Cr7.inp - OK ( 0.23 sec) c_27_CaCl2.inp - OK ( 0.04 sec) c_27_CaTiO3.inp - OK ( 0.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-sym-2 (136 of 228) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-cdft-4-3 (141 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664194 OK ( 1.48 sec) c8_broy.inp -43.77621008751681 OK ( 1.40 sec) c8_broy_gop.inp -44.22132785405814 OK ( 3.00 sec) c8_broy_gapw.inp -41.31719460954839 OK ( 2.70 sec) c8_broy_gapw_gop.inp -41.82739236902297 OK ( 6.05 sec) Ne_nlcc_md.inp -70.15254024270206 OK ( 5.61 sec) c8_broy_elpa.inp -43.77621008751655 OK ( 1.60 sec) Ne_GAPW_nlcc_md.inp -70.17028025545554 OK ( 4.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-gpw-6-4 (130 of 228) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-1-2 (142 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.06 sec) c_8_Fe2P.inp - OK ( 0.05 sec) c_8_gSe.inp - OK ( 0.03 sec) c_8_Ni3S2.inp - OK ( 0.05 sec) c_9_LiNbO3.inp - OK ( 0.06 sec) c_9_moissanite.inp - OK ( 0.06 sec) c_9_NiS.inp - OK ( 0.04 sec) c_s24_CrCl3.inp - OK ( 0.08 sec) G_C1.inp - OK ( 0.02 sec) G_C2h.inp - OK ( 0.02 sec) G_C2.inp - OK ( 0.02 sec) G_C2v.inp - OK ( 0.02 sec) G_C3h.inp - OK ( 0.02 sec) G_C3.inp - OK ( 0.02 sec) G_C3v.inp - OK ( 0.02 sec) G_C4h.inp - OK ( 0.02 sec) G_C4.inp - OK ( 0.03 sec) G_C4v.inp - OK ( 0.02 sec) G_C5h.inp - OK ( 0.02 sec) G_C5.inp - OK ( 0.02 sec) G_C5v.inp - OK ( 0.02 sec) G_C6h.inp - OK ( 0.02 sec) G_C6.inp - OK ( 0.02 sec) G_C6v.inp - OK ( 0.02 sec) G_C7h.inp - OK ( 0.03 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 ( 0.04 sec) G_Cinfv.inp - OK ( 0.02 sec) G_Cs.inp - OK ( 0.02 sec) G_D2d.inp - OK ( 0.02 sec) G_D2h.inp - OK ( 0.02 sec) G_D2.inp - OK ( 0.02 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 ( 0.02 sec) G_D4h.inp - OK ( 0.02 sec) G_D4.inp - OK ( 0.02 sec) G_D5d.inp - OK ( 0.02 sec) G_D5h.inp - OK ( 0.02 sec) G_D5.inp - OK ( 0.02 sec) G_D6d.inp - OK ( 0.02 sec) G_D6h.inp - OK ( 0.02 sec) G_D6.inp - OK ( 0.01 sec) G_D7d.inp - OK ( 0.02 sec) G_D7h.inp - OK ( 0.02 sec) G_D7.inp - OK ( 0.02 sec) G_D8d.inp - OK ( 0.02 sec) G_D8h.inp - OK ( 0.02 sec) G_D8.inp - OK ( 0.02 sec) G_Dinfh.inp - OK ( 0.02 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 ( 0.03 sec) G_S4.inp - OK ( 0.01 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 ( 0.03 sec) G_T.inp - OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-sym-5 (138 of 228) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-1-3 (143 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.24 sec) c_32_B6Cu.inp - OK ( 0.06 sec) c_32_BaHg11.inp - OK ( 0.13 sec) c_32_bcc.inp - OK ( 0.06 sec) c_32_bcristobalite.inp - OK ( 0.15 sec) c_32_Ca33Ge.inp - OK ( 0.15 sec) c_32_Ca7Ge.inp - OK ( 0.30 sec) c_32_causterite.inp - OK ( 0.17 sec) c_32_cferrite.inp - OK ( 0.55 sec) c_32_Cr23C6.inp - OK ( 0.51 sec) c_32_Cr3Si.inp - OK ( 0.07 sec) c_32_CsCl.inp - OK ( 0.04 sec) c_32_Cu2Mg.inp - OK ( 0.16 sec) c_32_Cu3Au.inp - OK ( 0.06 sec) c_32_diamond.inp - OK ( 0.12 sec) c_32_F3W3C.inp - OK ( 0.35 sec) c_32_fcc.inp - OK ( 0.12 sec) c_32_ferrite.inp - OK ( 0.17 sec) c_32_fluorite.inp - OK ( 0.22 sec) c_32_Ga4Ni3.inp - OK ( 0.23 sec) c_32_hausterite.inp - OK ( 0.13 sec) c_32_Heusler.inp - OK ( 0.22 sec) c_32_hferrite16.inp - OK ( 0.10 sec) c_32_hferrite54.inp - OK ( 0.24 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 ( 0.24 sec) c_32_Pt3O4.inp - OK ( 0.09 sec) c_32_Sb2Tl7.inp - OK ( 0.15 sec) c_32_Si34.inp - OK ( 0.25 sec) c_32_Si46.inp - OK ( 0.16 sec) c_32_spinel.inp - OK ( 0.24 sec) c_32_UB12.inp - OK ( 0.21 sec) c_3_Te.inp - OK ( 0.03 sec) c_4_PbZrO3.inp - OK ( 0.05 sec) c_5_AgAuTe4.inp - OK ( 0.06 sec) c_5_AlCl3.inp - OK ( 0.05 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 ( 0.04 sec) c_5_AuTe2.inp - OK ( 0.07 sec) c_5_B2Pd5.inp - OK ( 0.08 sec) c_5_bSe.inp - OK ( 0.07 sec) c_5_CdTe.inp - OK ( 0.03 sec) c_5_CeNiC2.inp - OK ( 0.06 sec) c_5_CuO.inp - OK ( 0.05 sec) c_5_FeCaSi2O6.inp - OK ( 0.12 sec) c_5_GeS2.inp - OK ( 0.07 sec) c_5_HgBr2.inp - OK ( 0.04 sec) c_5_KClO3.inp - OK ( 0.06 sec) c_5_NiTi.inp - OK ( 0.05 sec) c_5_O2.inp - OK ( 0.02 sec) c_5_P84.inp - OK ( 0.36 sec) c_5_PdSn2.inp - OK ( 0.04 sec) c_5_Pu.inp - OK ( 0.06 sec) c_5_ZrO2.inp - OK ( 0.05 sec) c_7_AgZn.inp - OK ( 0.06 sec) c_7_BiI3.inp - OK ( 0.03 sec) c_7_cubane.inp - OK ( 0.09 sec) c_7_FeTiO3.inp - OK ( 0.08 sec) c_7_PdAl.inp - OK ( 0.14 sec) c_8_AlF3.inp - OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-sym-4 (135 of 228) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-cdft-diag (144 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155210214390351 OK ( 14.63 sec) H2O_B2PLYP.inp -76.418606876210731 OK ( 25.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-double-hybrid-1 (127 of 228) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-rtp-2 (145 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557463623 OK ( 11.96 sec) H2O_ADMM_MP2.inp -17.275288074989795 OK ( 26.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-mp2-4 (128 of 228) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-gpw-6-3 (146 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.11 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 ( 0.08 sec) wat_mode_sel_range.inp 1736.718534 OK ( 0.10 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.33 sec) N3dye_geoopt.inp 0.5616272352 OK ( 15.79 sec) N3dye_vib_bfgs.inp 1503.830453 OK ( 3.69 sec) N3dye_vib_bfgs2.inp 1721.151823 OK ( 1.34 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.33 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.34 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.33 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 1.46 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-5-vib (132 of 228) done in 31.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-gw-cubic G0W0_H2O_PBE0.inp 16.66 OK ( 6.58 sec) G0W0_H2O_PBE_periodic.inp 15.50 OK ( 19.10 sec) G0W0_OH_PBE.inp 11.65 OK ( 9.20 sec) G0W0_kpoints_H2O.inp 15.20 OK ( 6.50 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 2.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-gw-cubic (126 of 228) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-hybrid-2 (148 of 228) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-15 (147 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731290594 OK ( 9.34 sec) H2_tz2p_lri_diag.inp -1.05776908391661 OK ( 3.25 sec) H2_tz2p_lri_ot.inp -1.10263848157860 OK ( 2.98 sec) O2_opt_lribas.inp 0.0001055025 OK ( 3.58 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 3.69 sec) O2_debug_ints.inp - OK ( 3.27 sec) H2O_lri_stress.inp -17.14960221353732 OK ( 2.23 sec) H2O_lri_inv_autoselect.inp -17.14529622380634 OK ( 1.00 sec) H2O_lri_shg.inp -10.25090613732854 OK ( 1.32 sec) H2O_lri_molopt.inp -17.16068957850513 OK ( 10.92 sec) H2O_lri_ppl.inp 0.00096169 OK ( 11.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-lrigpw (123 of 228) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-dm-ls-scf-2 (149 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679E+00 OK ( 12.21 sec) ch3.inp 2.83902802E+01 OK ( 5.95 sec) ch4-admm.inp -7.10694744E+00 OK ( 10.45 sec) h2o.inp 1.26297507E+01 OK ( 3.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-hfx-stress (133 of 228) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-cdft-4-2 (150 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/LIBTEST test_01.inp - OK ( 5.27 sec) test_02.inp - OK ( 1.47 sec) test_pw.inp - OK ( 0.19 sec) test_pw_02.inp - OK ( 0.01 sec) test_pw_03.inp - OK ( 0.01 sec) test_pw_04.inp - OK ( 6.51 sec) test_pw_05.inp - OK ( 0.01 sec) test_cp_fm_gemm_01.inp - OK ( 0.11 sec) test_cp_fm_gemm_02.inp - OK ( 0.15 sec) eig.inp - OK ( 0.01 sec) dbcsr_mm_blas.inp - OK ( 0.09 sec) dbcsr_multistack.inp - OK ( 0.27 sec) dbcsr_types.inp - OK ( 0.23 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.41 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.33 sec) dbcsr_blocks_03.inp 21561533688.640675 OK ( 0.35 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.35 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.33 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.20 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.17 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.20 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.18 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.21 sec) dbcsr_io_1.inp - OK ( 0.11 sec) dbcsr_order_N.inp 1910924.8949438259 OK ( 4.13 sec) test_eri_mme_accuracy.inp - OK ( 1.02 sec) test_eri_mme_performance.inp - OK ( 3.45 sec) test_minimax.inp - OK ( 0.73 sec) test_shg_integrals_01.inp - OK ( 1.77 sec) test_shg_integrals_02.inp - OK ( 0.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/LIBTEST (131 of 228) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/DFTB/regtest-nonscc (151 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.08 sec) c_10_Al3Ni2.inp - OK ( 0.05 sec) c_10_aSm.inp - OK ( 0.02 sec) c_10_BaPtSb.inp - OK ( 0.04 sec) c_10_bB.inp - OK ( 0.78 sec) c_10_Bi2Te3.inp - OK ( 0.03 sec) c_10_bO2.inp - OK ( 0.03 sec) c_10_CaC6.inp - OK ( 0.06 sec) c_10_caswellsiverite.inp - OK ( 0.07 sec) c_10_Fe7W6.inp - OK ( 0.09 sec) c_10_H3Ho.inp - OK ( 0.11 sec) c_10_hgraphite.inp - OK ( 0.03 sec) c_10_LiNbO3.inp - OK ( 0.08 sec) c_10_Mo2B5.inp - OK ( 0.08 sec) c_10_omega.inp - OK ( 0.05 sec) c_10_WC.inp - OK ( 0.04 sec) c_12_Al2CdS4.inp - OK ( 0.06 sec) c_12_BPO4.inp - OK ( 0.06 sec) c_13_MoNi4.inp - OK ( 0.06 sec) c_13_PdS.inp - OK ( 0.08 sec) c_13_Te4Ti5.inp - OK ( 0.05 sec) c_14_cristaobalite.inp - OK ( 0.06 sec) c_14_keatite.inp - OK ( 0.14 sec) c_14_ST12.inp - OK ( 0.06 sec) c_15_BaS3.inp - OK ( 0.05 sec) c_15_chalcopyrite.inp - OK ( 0.07 sec) c_15_PZT.inp - OK ( 0.05 sec) c_15_stannite.inp - OK ( 0.09 sec) c_17_Al2Cu.inp - OK ( 0.06 sec) c_17_Al3Ti.inp - OK ( 0.05 sec) c_17_Al3Zr.inp - OK ( 0.07 sec) c_17_Al4Ba.inp - OK ( 0.04 sec) c_17_anatase.inp - OK ( 0.05 sec) c_17_aPa.inp - OK ( 0.03 sec) c_17_AsCuSiZr.inp - OK ( 0.08 sec) c_17_AuCu.inp - OK ( 0.05 sec) c_17_B50.inp - OK ( 0.32 sec) c_17_bBeO.inp - OK ( 0.04 sec) c_17_BCT5Si.inp - OK ( 0.04 sec) c_17_bNp.inp - OK ( 0.03 sec) c_17_bSn.inp - OK ( 0.02 sec) c_17_bU.inp - OK ( 0.08 sec) c_17_Cu2Sb.inp - OK ( 0.06 sec) c_17_CuTi3.inp - OK ( 0.05 sec) c_17_Ga2Hf.inp - OK ( 0.06 sec) c_17_gCuTi.inp - OK ( 0.05 sec) c_17_HoCoGa5.inp - OK ( 0.07 sec) c_17_In2S3.inp - OK ( 0.13 sec) c_17_In.inp - OK ( 0.03 sec) c_17_Ir3Si.inp - OK ( 0.05 sec) c_17_Mn12Th.inp - OK ( 0.09 sec) c_17_Mn3O4.inp - OK ( 0.06 sec) c_17_MoB.inp - OK ( 0.06 sec) c_17_MoSi2.inp - OK ( 0.05 sec) c_17_N2.inp - OK ( 0.03 sec) c_17_NbNi8.inp - OK ( 0.08 sec) c_17_NbP.inp - OK ( 0.06 sec) c_17_PbO.inp - OK ( 0.04 sec) c_17_PPr4.inp - OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-sym-1 (140 of 228) done in 19.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246289275 OK ( 6.54 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246289275 OK ( 6.90 sec) CH3-BP-NONE.inp -7.36784986949234 OK ( 6.67 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794174099 OK ( 7.72 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 6.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-admm-1 (134 of 228) done in 37.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-gapw-3 CO.inp -113.27555193628879 OK ( 2.99 sec) CO_xastpxhh.inp -103.60211898341181 OK ( 8.60 sec) CO_xastpval.inp -113.27555193676113 OK ( 0.67 sec) CO_xastpxhh_loclist.inp -89.94440214385872 OK ( 1.46 sec) CO_xes_core1homo0.inp -112.77416154443719 OK ( 4.53 sec) CO_xes_core0.5.inp -103.51266887220291 OK ( 7.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-gapw-3 (137 of 228) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/SE/regtest-4 (153 of 228) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-2 (152 of 228) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-nmr-5 (154 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615058 OK ( 1.66 sec) HeH-cdft-newton-fd1.inp -2.432124886371092 OK ( 5.81 sec) HeH-cdft-md-newton-1-1.inp -2.438122049379861 OK ( 3.28 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661478959 OK ( 4.21 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661478019 OK ( 4.30 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966301743 OK ( 4.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-cdft-4-3 (141 of 228) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QMMM/QS/regtest-shell-pol (155 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38599531168903 OK ( 10.82 sec) 2H2O_dpa_2.inp -34.38594666998560 OK ( 10.60 sec) 2H2O_dpa_3.inp -34.38555822973635 OK ( 11.44 sec) 2H2O_dpa_4.inp -34.32111650612904 OK ( 8.43 sec) 2H2O_dpa_5.inp -34.38555830568260 OK ( 15.81 sec) 2H2O_dpa_6.inp -34.32111645600633 OK ( 12.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-lrigpw-2 (124 of 228) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-stress (156 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2148547796 OK ( 3.96 sec) si8_lsd_broy_wc_list.inp 992.1692767494 OK ( 3.71 sec) si8_lsd_broy_wc_list_rst.inp 991.9475503963 OK ( 4.10 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 4.08 sec) c8_kerker.inp -44.11857062837849 OK ( 0.87 sec) c8_pmix.inp -43.56688833744321 OK ( 0.80 sec) c8_pmix_gapw.inp -41.11266625407769 OK ( 1.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-gpw-6-3 (146 of 228) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-hirshfeld (157 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 1.06 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 1.44 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 1.08 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 0.99 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 0.97 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 1.01 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 0.58 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 0.99 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 0.46 sec) H2-rtp-efield.inp -0.82968796540245 OK ( 1.59 sec) H2-emd-efield.inp -0.894866854822E+00 OK ( 2.09 sec) H2-emd-efield-ramp.inp -0.886674608725E+00 OK ( 2.11 sec) H2-emd-efield-custom.inp -0.902238072010E+00 OK ( 1.96 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349550 OK ( 0.99 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701468629 OK ( 3.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-rtp-2 (145 of 228) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QMMM/QS/regtest-image (158 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.006619055781798 OK ( 19.41 sec) RI_laplace_MP2_CH3.inp -7.261684323126702 OK ( 20.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-ri-laplace-mp2 (139 of 228) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/NEB/regtest-4 (159 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.27 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.44 sec) H+.inp 0.016349647995117 OK ( 0.66 sec) ef.inp 0.000237442973528 OK ( 0.02 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.26 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.06 sec) multipole_charge.inp -15.287642442896619 OK ( 0.05 sec) multipole_charge_check.inp -15.287641646632462 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 ( 0.01 sec) multipole_zero.inp 0.113890035603409 OK ( 0.02 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 2.15 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 1.40 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855536 OK ( 1.97 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717447 OK ( 2.45 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400946 OK ( 0.98 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 0.57 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783034 OK ( 4.55 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514105129 OK ( 3.31 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.22 sec) multipole_charge.dbg_f_real.inp -0.445548301020534 OK ( 1.67 sec) multipole_charge.dbg_f_rec.inp -0.448621623307337 OK ( 0.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-1-3 (143 of 228) done in 29.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 1.36 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 1.47 sec) water_3_dist.inp -0.146090953012E-03 OK ( 1.42 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.26 sec) water_hbonds_dist.inp 0.757996144598E-04 OK ( 1.26 sec) ethene.inp 0.300193181240E-02 OK ( 0.25 sec) butane.inp 0.465913117368E-01 OK ( 0.94 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.31 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.34 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.42 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.34 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.34 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.34 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.32 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.31 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.14 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.37 sec) h2po4.inp -0.793833783008E+01 OK ( 0.58 sec) multi_psf.inp -0.379512460146E+01 OK ( 1.71 sec) multi_frag.inp -0.417322869047E+01 OK ( 3.58 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 3.18 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.12 sec) water_intern.inp 0.326709021725E-02 OK ( 0.07 sec) argon_msst.inp 0.400621469679E+03 OK ( 0.13 sec) argon_msst_damped.inp 0.393987889378E+03 OK ( 0.10 sec) h2.inp 0.0031286159 OK ( 0.01 sec) h2_parse.inp 0.0031286159 OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-1-2 (142 of 228) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-meta (160 of 228) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-mp2-2 (161 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.09 sec) ch2o-2.inp -5.82159061359820 OK ( 0.14 sec) ch2o-3.inp -5.81373413468792 OK ( 0.16 sec) ch2o-r.inp -5.81373413468792 OK ( 0.15 sec) h2-1.inp -0.70875565358819 OK ( 0.04 sec) h2-2.inp -0.70875565358819 OK ( 0.04 sec) h2-3.inp -0.70875565358819 OK ( 0.04 sec) h2-4.inp -0.71042952969308 OK ( 0.11 sec) h2o-32_1.inp -131.08636939008770 OK ( 0.68 sec) h2o-32_2.inp -131.07999691054357 OK ( 0.69 sec) h2o-32_3.inp -131.07520911566402 OK ( 0.39 sec) h2o-32_4.inp -131.07520911521175 OK ( 2.34 sec) MoS.inp -2.99616182900092 OK ( 0.33 sec) n2.inp -4.86560729572791 OK ( 0.55 sec) s2.inp -4.83731808711857 OK ( 0.12 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.09 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.45 sec) h2o-32_atprop.inp -131.08636939008770 OK ( 0.62 sec) co2_1.inp -8.55586246566686 OK ( 0.06 sec) co2_2.inp -8.55586246566686 OK ( 0.06 sec) co2_3.inp -8.55586246566686 OK ( 0.06 sec) si_kp1.inp -10.06358203475393 OK ( 0.63 sec) si_kp2.inp - OK ( 5.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/DFTB/regtest-nonscc (151 of 228) done in 20.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977791 OK ( 0.36 sec) ace_ala_nme_pm6_01.inp -67.527159993648183 OK ( 1.75 sec) ace_ala_nme_pm6_02.inp -67.527159993648183 OK ( 1.78 sec) ace_ala_nme_pm6_03.inp -67.527159993648183 OK ( 1.73 sec) ace_ala_nme_pm6_04.inp -67.527160019355279 OK ( 1.02 sec) ace_ala_nme_pm6_05.inp -67.527160019355279 OK ( 1.15 sec) ace_ala_nme_pm6_06.inp -67.527160019355279 OK ( 1.09 sec) ace_ala_nme_pm6_07.inp -67.527154866005048 OK ( 1.70 sec) ace_ala_nme_pm6_08.inp -67.527152248921084 OK ( 1.85 sec) ace_ala_nme_pm6_09.inp -67.527152248921084 OK ( 1.60 sec) ace_ala_nme_pm6_10.inp -67.527164714463197 OK ( 0.96 sec) ace_ala_nme_pm6_11.inp -67.527159837474073 OK ( 1.15 sec) ace_ala_nme_pm6_12.inp -67.527159837474073 OK ( 0.89 sec) H2O-32-dftb-trs4.inp -32.574186126112366 OK ( 0.31 sec) H2O-32-dftb-ls-5.inp -65.156508922082025 OK ( 0.44 sec) H2O-32-dftb-ls-6.inp -65.156509160977791 OK ( 0.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-dm-ls-scf-2 (149 of 228) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-gpw-2-1 (163 of 228) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-ot-refine-2 (162 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581146 OK ( 2.98 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728264 OK ( 3.90 sec) CH3-hybrid-handh-lsd.inp -39.50416074421334 OK ( 3.39 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535527 OK ( 3.98 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303176 OK ( 3.46 sec) NE-hybrid-HSE03-lda.inp -128.91384797313989 OK ( 3.79 sec) NE-hybrid-HSE06-lda.inp -128.80112152310460 OK ( 3.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-hybrid-2 (148 of 228) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-dft-vdw-corr-1 (164 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615058 OK ( 1.70 sec) HeH-cdft-newton-fd1backward.inp -2.80098998677168 OK ( 1.52 sec) HeH-cdft-newton-fd2.inp -2.71319927716217 OK ( 1.99 sec) HeH-cdft-newton-fd1central.inp -2.76357381105699 OK ( 1.98 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852397090145 OK ( 5.63 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516488 OK ( 1.18 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211811929923 OK ( 6.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-cdft-4-2 (150 of 228) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QMMM/DFTB/regtest (165 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/SE/regtest-4 4ring1.inp -596.99320486872284 OK ( 2.25 sec) 4ring2.inp -596.99253722925107 OK ( 1.99 sec) 5ring1.inp -747.21035426292633 OK ( 1.94 sec) 5ring2.inp -747.21035426292633 OK ( 1.98 sec) 5ring3.inp -747.20965558441640 OK ( 2.16 sec) 6ring1.inp -896.90110401255163 OK ( 1.84 sec) 6ring2.inp -896.90118006227328 OK ( 1.77 sec) 6ring3.inp -896.90058084917609 OK ( 1.93 sec) 6ring4.inp -896.90057395769111 OK ( 2.03 sec) 6ring5.inp -896.90289274364727 OK ( 1.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/SE/regtest-4 (153 of 228) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QMMM/xTB/regtest (166 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 2.30 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 2.19 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 1.71 sec) o2-gapw-uks-1.inp 0.754417E+03 OK ( 5.64 sec) o2-gapw-uks-3.inp 0.106841E+04 OK ( 5.23 sec) o2-gapw-uks-4.inp 0.766189E+03 OK ( 3.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-nmr-5 (154 of 228) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-gpw-9 (167 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.34 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.34 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.38 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.34 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.36 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.35 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.34 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.30 sec) fixed_points.inp 17.200199874623511 OK ( 0.01 sec) mtd_test0.inp -0.752844452890E-02 OK ( 5.52 sec) mtd_test0_hill.inp -0.827793953456E-02 OK ( 5.56 sec) mtd_test0_cuthill.inp -0.876148635009E-02 OK ( 5.44 sec) mtd_test0_hillslow.inp -0.975271933343E-02 OK ( 5.97 sec) mtd_test0_cuthillslow.inp -0.980794744893E-02 OK ( 6.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-15 (147 of 228) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QMMM/QS/regtest-gapw (168 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641576940 OK ( 0.38 sec) htest_2.inp -17.14603641576940 OK ( 0.34 sec) htest_3.inp -17.14603641576940 OK ( 0.41 sec) htest_4.inp -17.14603641576940 OK ( 0.36 sec) htest_5.inp -17.14603641576941 OK ( 0.35 sec) htest_6.inp -17.14603641576940 OK ( 0.47 sec) htest_7.inp -17.13771713040773 OK ( 0.49 sec) htest_8.inp -17.13771713040774 OK ( 0.47 sec) htest_9.inp -17.13771713040774 OK ( 0.63 sec) hlsd_1.inp -16.81101156919301 OK ( 0.71 sec) hlsd_2.inp -16.81101156919301 OK ( 0.97 sec) hlsd_3.inp -16.81101156919301 OK ( 0.71 sec) hlsd_4.inp -16.81101156919300 OK ( 0.80 sec) hlsd_5.inp -16.81101156919301 OK ( 0.98 sec) hlsd_6.inp -16.80070757657565 OK ( 0.90 sec) hlsd_7.inp -16.80070757657565 OK ( 0.91 sec) hlsd_8.inp -16.80070757657564 OK ( 1.12 sec) hlsd_9.inp -16.80070757657564 OK ( 1.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-hirshfeld (157 of 228) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-cdft-4-1 (169 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429250683 OK ( 8.47 sec) input_shell.inp -178.836492432823405 OK ( 9.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QMMM/QS/regtest-shell-pol (155 of 228) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QMMM/QS/regtest-4 (170 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117666934 OK ( 0.29 sec) h2o_ot_chol_diis_1.inp -17.13847256793130 OK ( 0.29 sec) h2o_ot_lwdn_1.inp -17.09607220195588 OK ( 0.29 sec) h2o_ot_lwdn_diis_1.inp -17.13832134599279 OK ( 0.29 sec) o2_ot_chol_1.inp -31.70785812512161 OK ( 0.34 sec) o2_ot_chol_diis_1.inp -31.82229826057908 OK ( 0.45 sec) o2_ot_lwdn_1.inp -31.70373819277021 OK ( 0.40 sec) o2_ot_lwdn_diis_1.inp -31.81621403028391 OK ( 0.43 sec) h2o_ot_precond_2.inp -15.99989407894977 OK ( 0.13 sec) h2o_ot_precond_3.inp -15.99989407894977 OK ( 0.14 sec) h2o_ot_precond_5.inp -15.99918948158304 OK ( 0.14 sec) h2o_ot_precond_6.inp -15.99918948158304 OK ( 0.15 sec) h2o_ot_precond_7.inp -15.97103079410607 OK ( 0.15 sec) h2o_ot_precond_8.inp -15.97103079410608 OK ( 0.16 sec) h2o_ot_precond_10.inp -16.03148125381919 OK ( 0.14 sec) h2o_ot_precond_11.inp -16.03148125381919 OK ( 0.14 sec) no_ot_precond_2.inp -24.42342773825242 OK ( 0.20 sec) no_ot_precond_3.inp -24.42342773825242 OK ( 0.20 sec) no_ot_precond_5.inp -24.52785846603323 OK ( 0.35 sec) no_ot_precond_6.inp -24.52785846603322 OK ( 0.27 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 -24.51330398784120 OK ( 0.22 sec) no_ot_precond_11.inp -24.51330398784121 OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-ot-refine-2 (162 of 228) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-1-1 (171 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.432173E-02 OK ( 2.19 sec) LiH-stress-lda-uks.inp -5.413E-02 OK ( 3.73 sec) LiH-stress-pbe-rks.inp 3.105924E-01 OK ( 3.35 sec) LiH-stress-pbe-uks.inp 1.151E-01 OK ( 7.06 sec) SiC-stress-pbe-nlcc.inp -1.846324E+01 OK ( 2.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-stress (156 of 228) done in 22.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.29 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.41 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.28 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.10 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.11 sec) H2O-32_SPME_res_2.inp -0.589934803324E+00 OK ( 0.11 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.09 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.09 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.30 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.10 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.52 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.10 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.11 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.28 sec) water_IPBV.inp -0.774426618721E+01 OK ( 0.72 sec) water_IPBV_flex.inp -0.642809999464E+01 OK ( 0.60 sec) sod.inp 0.119421504330E+02 OK ( 0.22 sec) sod2.inp 0.119421504330E+02 OK ( 0.22 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 0.90 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 0.92 sec) nacl_wat.inp -0.911029622425E+01 OK ( 2.25 sec) H2O-ST_debug.inp 0.0000019833 OK ( 4.25 sec) H2O-32_SPME_fixed_clv.inp -0.802202744327E-04 OK ( 0.24 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.28 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 4.80 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 5.02 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-2 (152 of 228) done in 32.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.11 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.11 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.09 sec) wdimmc_nonscc.inp -4.10169797261567 OK ( 0.08 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 ( 0.13 sec) epc_4.inp -4.07358020377115 OK ( 0.20 sec) fdeb_1.inp - OK ( 0.97 sec) fdeb_2.inp - OK ( 1.06 sec) fdeb_3.inp - OK ( 0.68 sec) fdeb_4.inp - OK ( 1.05 sec) fdeb_5.inp - OK ( 1.08 sec) fdeb_6.inp - OK ( 1.26 sec) fdeb_7.inp - OK ( 1.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QMMM/DFTB/regtest (165 of 228) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-14 (173 of 228) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-chi-1 (172 of 228) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-10 (174 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.524137 OK ( 5.27 sec) H2-vib_tc.inp -5.75148845 OK ( 5.42 sec) H2O-2.inp -17.14619644954590 OK ( 0.86 sec) H2O-3.inp -17.14553123459409 OK ( 0.83 sec) H2O-4.inp -17.14677584574921 OK ( 0.93 sec) ZrO.inp -62.20520122489679 OK ( 0.51 sec) Ar-12.inp -21.04251999575907 OK ( 0.75 sec) Ar-13.inp -21.12624107439710 OK ( 0.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-gpw-2-1 (163 of 228) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-ot-refine (175 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.23 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.23 sec) wdimmc_scc.inp -5.76659939309740 OK ( 0.24 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 0.21 sec) epc_1.inp -5.77019903377017 OK ( 0.24 sec) epc_2.inp -5.77017237051011 OK ( 0.24 sec) epc_3.inp -5.77019903377017 OK ( 0.27 sec) epc_4.inp -5.77021119370205 OK ( 0.30 sec) fdeb_1.inp - OK ( 1.14 sec) fdeb_2.inp - OK ( 1.43 sec) fdeb_3.inp - OK ( 1.04 sec) fdeb_4.inp - OK ( 1.38 sec) fdeb_5.inp - OK ( 0.99 sec) fdeb_6.inp - OK ( 1.34 sec) fdeb_7.inp - OK ( 1.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QMMM/xTB/regtest (166 of 228) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-cdft-1 (176 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390000E+02 OK ( 19.85 sec) acid_water_meta.inp -79.84585655592809 OK ( 3.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-meta (160 of 228) done in 25.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976103 OK ( 5.09 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976103 OK ( 5.12 sec) Cu-H2-qmmm-image-2.inp -1.15440438006409 OK ( 5.15 sec) Cu-H2-qmmm-image-3.inp -1.11673069976121 OK ( 8.29 sec) Cu-H2-qmmm-image-4.inp -1.11520145054302 OK ( 1.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QMMM/QS/regtest-image (158 of 228) done in 28.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260895 OK ( 3.27 sec) 2gly_IT-NEB-CV.inp -1.78745287495888 OK ( 4.24 sec) 2gly_IT-NEB-CV-res.inp -1.79824935378711 OK ( 1.65 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379294952521 OK ( 8.32 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84492770765468 OK ( 7.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/NEB/regtest-4 (159 of 228) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-mp2-1 (178 of 228) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QMMM/SE/regtest_2 (177 of 228) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-gapw-2 (179 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612482660 OK ( 11.71 sec) H2O-02.inp -17.157097357547677 OK ( 15.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-mp2-2 (161 of 228) done in 29.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.22 sec) pot_input.inp 0.427871243040E-01 OK ( 0.04 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.07 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.08 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.08 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.07 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.08 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.07 sec) gmax.inp -0.108299222629E+01 OK ( 0.11 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.11 sec) argon_muc.inp -0.417066334171E+00 OK ( 1.00 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 0.95 sec) argon.inp -0.211229963864E+00 OK ( 0.87 sec) argon_npt.inp -0.205974024480E+00 OK ( 0.80 sec) water_1.inp 0.374760458659E-02 OK ( 0.98 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.12 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.11 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.12 sec) water_2.inp 0.268336530288E-02 OK ( 0.97 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 0.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-1-1 (171 of 228) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-md-lgvregion (181 of 228) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QMMM/QS/regtest-2-erf (180 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052094257 OK ( 2.64 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.28 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.05 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.05 sec) dftd2_t4.inp -0.02785607360072 OK ( 1.85 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.41 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.20 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.37 sec) dftd3src1.inp -0.02610167828267 OK ( 6.23 sec) dftd3src2.inp -0.01190472609911 OK ( 11.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-dft-vdw-corr-1 (164 of 228) done in 27.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 0.71 sec) argon-nose.inp -0.169562375558E+00 OK ( 0.97 sec) argon-csvr.inp -0.170032262039E+00 OK ( 0.76 sec) argon-gle.inp -0.178882251343E+00 OK ( 1.16 sec) argon-gle_r.inp -0.170320310333E+00 OK ( 1.12 sec) water_mm3.inp 0.003534941656640 OK ( 0.01 sec) lamol.inp 0.734695738723E+00 OK ( 2.47 sec) imp_test_11.inp 0.804574647188983 OK ( 0.02 sec) imp_test_12.inp 0.804574647188983 OK ( 0.03 sec) imp_test_21.inp 0.804574647188983 OK ( 0.01 sec) imp_test_22.inp 0.804574647188983 OK ( 0.01 sec) opbend_test.inp 3.691532536434223 OK ( 0.03 sec) 11_exvdw_12_exei.inp 1.750198649929874 OK ( 0.02 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.03 sec) 12_exvdw_12_exei.inp 1.313453412771052 OK ( 0.03 sec) 12_exvdw_12_exei_list_1.inp -3.667038449883563 OK ( 0.03 sec) 12_exvdw_12_exei_list_1_check.inp -3.667038449883563 OK ( 0.03 sec) 12_exvdw_12_exei_list_2.inp 1.750198649929874 OK ( 0.03 sec) 12_exvdw_12_exei_list_2_c.inp 1.750198649929874 OK ( 0.03 sec) 12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.03 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.01 sec) ignore.inp -0.911636536623E-06 OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-14 (173 of 228) done in 14.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615057 OK ( 1.76 sec) HeH-cdft-secant.inp -2.43380161366981 OK ( 2.59 sec) HeH-cdft-broyden-bt1.inp -2.43247404298051 OK ( 4.26 sec) HeH-cdft-broyden-bt2.inp -2.43226496743065 OK ( 4.16 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270787469509 OK ( 2.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-cdft-4-1 (169 of 228) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-cdft-2 (184 of 228) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-8 (183 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10962552566521 OK ( 20.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-gpw-9 (167 of 228) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-almo-eda (185 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440731388 OK ( 2.15 sec) crys_per_qmmm_anal.inp -0.03306937241377 OK ( 2.19 sec) crys_per_qmmm_spln.inp -0.03306936676708 OK ( 2.09 sec) crys_per_qmmm_none.inp -0.08375440731412 OK ( 1.38 sec) acn-qmmm-re.inp -14.78512402427666 OK ( 0.71 sec) acn-conn-1.inp -291.98859623986971 OK ( 2.44 sec) wat_nacl.inp -16.691503876219254 OK ( 2.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QMMM/QS/regtest-4 (170 of 228) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QMMM/QS/regtest-2-swave (182 of 228) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-gauss (186 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046728127 OK ( 2.51 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973525 OK ( 2.34 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475010 OK ( 6.73 sec) H2O-qmmm-hfx.inp -0.176043379385E+02 OK ( 6.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QMMM/QS/regtest-gapw (168 of 228) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/SE/regtest-3-3 (187 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.14 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.16 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.14 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.19 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.20 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.15 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 0.65 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 0.69 sec) nh3-meta-2.inp 0.646119453294E-02 OK ( 0.68 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 0.68 sec) nh3-meta-4.inp 0.152944525814E-01 OK ( 1.21 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 1.51 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 1.56 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.26 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 0.83 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 0.69 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 0.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-10 (174 of 228) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-epr-2 (188 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 2.54 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 2.40 sec) O2-uks-chi-gpw-1.inp 0.102379E+03 OK ( 5.31 sec) O2-uks-chi-gpw-2.inp 0.102373E+03 OK ( 5.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-chi-1 (172 of 228) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-ot-1-vib (189 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668711 OK ( 1.79 sec) water-cdft-1.inp 7.980507208154 OK ( 0.41 sec) water-cdft-2.inp 7.980507208154 OK ( 0.44 sec) water-cdft-3.inp 7.980507208154 OK ( 0.38 sec) water-cdft-4.inp 7.980507208154 OK ( 0.35 sec) water-cdft-5.inp 7.980507208154 OK ( 0.40 sec) water-cdft-6.inp 7.980507208154 OK ( 0.39 sec) water-cdft-9.inp 9.993315307080 OK ( 5.29 sec) water-cdft-7.inp 7.895327942825 OK ( 0.32 sec) water-cdft-8.inp 7.980463707323 OK ( 0.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-cdft-1 (176 of 228) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-all-electron (190 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830622525 OK ( 1.02 sec) h2o_ot_refine_2.inp -17.09533893326595 OK ( 0.96 sec) h2o_ot_refine_diis_1.inp -17.16034285285233 OK ( 1.10 sec) h2o_ot_refine_diis_2.inp -17.13286784413787 OK ( 1.04 sec) o2_ot_refine_1.inp -31.50322326962442 OK ( 1.49 sec) o2_ot_refine_2.inp -31.29867256671144 OK ( 1.51 sec) o2_ot_refine_diis_1.inp -31.68975974949592 OK ( 1.74 sec) o2_ot_refine_diis_2.inp -31.26277230138733 OK ( 1.66 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 1.40 sec) o2_ot_refine_roks.inp -31.23722653728602 OK ( 1.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-ot-refine (175 of 228) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-hybrid-1 (191 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-gauss gsscs-gsscs.inp -0.157193249321371 OK ( 0.01 sec) gss-gsscs.inp -0.178953914220066 OK ( 0.01 sec) gss-gss.inp -0.141427140569007 OK ( 0.01 sec) gss-pntcs.inp -0.166636417376163 OK ( 0.01 sec) pntcs-gsscs.inp -0.206348926910702 OK ( 0.01 sec) pntcs-pntcs.inp -0.202570939121215 OK ( 0.01 sec) pnt-gsscs.inp -0.213789292944910 OK ( 0.01 sec) pnt-gss.inp -0.191065289715061 OK ( 0.01 sec) pnt-pntcs.inp -0.206857725628395 OK ( 0.01 sec) pnt-pnt.inp -0.205901899421172 OK ( 0.01 sec) gcd.gcd.inp -0.237489897094127 OK ( 0.01 sec) gcd.pcd.inp -0.210803365501400 OK ( 0.01 sec) gc_.gcd.inp -0.195304427242750 OK ( 0.01 sec) gc_.gq_.inp -0.240496263356152 OK ( 0.01 sec) gc_.pcd.inp -0.186788602367862 OK ( 0.01 sec) g_d.g_d.inp 0.002890736790409 OK ( 0.01 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-2019-06-14_19-03-48/tests/Fist/regtest-gauss (186 of 228) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/FARMING/regtest-1 (192 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 0.74 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 0.79 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 0.77 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 0.63 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.51 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 0.69 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 0.60 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 0.72 sec) Si_tersoff_qmmm.inp -3418.06809308960601 OK ( 4.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QMMM/SE/regtest_2 (177 of 228) done in 13.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796691 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061196071 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560862245 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633921 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602230405 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653664 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584684 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178600 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069126081 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474165067 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340555361 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093563 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456139047 OK ( 0.35 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773840 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146545 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718382166 OK ( 0.36 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753631510 OK ( 0.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QMMM/QS/regtest-2-erf (180 of 228) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/FE/regtest-1 (193 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994162 OK ( 1.36 sec) NO2-ROKS.inp -203.77833570926919 OK ( 2.73 sec) C-levelshift.inp -37.44694658478223 OK ( 1.58 sec) H2-pbe-restart-run.inp -0.60698327541571 OK ( 4.72 sec) H2-pbe-restart-rerun.inp -0.60698327541577 OK ( 1.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-gapw-2 (179 of 228) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-9 (194 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130708 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329912 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208430419 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743674 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733718 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918724425 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301941 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786991166 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974590 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888606 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760650 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635717047 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153532482 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491836 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954617378 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259602524 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799581 OK ( 0.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QMMM/QS/regtest-2-swave (182 of 228) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-ot-refine-3 (195 of 228) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-11 (196 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350376127469 OK ( 1.31 sec) langevin_regions-2.inp -34.29677997265436 OK ( 1.30 sec) langevin_regions-3.inp -34.28350376127469 OK ( 1.34 sec) langevin_regions-4.inp -34.28727275621165 OK ( 1.36 sec) langevin_regions-5.inp -34.36743837328397 OK ( 1.82 sec) langevin_regions-6.inp -34.36335765695708 OK ( 1.79 sec) langevin_regions-7.inp -34.37404052082775 OK ( 2.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-md-lgvregion (181 of 228) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-as (197 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615058 OK ( 1.76 sec) He+-noconstraint.inp -2.05007934458371 OK ( 0.36 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.52 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.36 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.44 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.36 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.40 sec) HeH-cdft-9.inp 0.000000000000 OK ( 0.54 sec) HeH-cdft-5.inp 0.1451730892956 OK ( 0.90 sec) HeH-cdft-6.inp 0.1451730892949 OK ( 0.91 sec) HeH-cdft-7.inp 0.1451730892949 OK ( 1.07 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.36 sec) HeH-cdft-10.inp -0.000000000000 OK ( 0.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-cdft-2 (184 of 228) done in 13.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235012453 OK ( 7.30 sec) Li.inp -7.442887463667674 OK ( 9.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-mp2-1 (178 of 228) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-rtp-1 (198 of 228) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-13 (199 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073641155 OK ( 12.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-almo-eda (185 of 228) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-nmr-3 (200 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/FARMING/regtest-1 farming-1.inp - OK ( 0.60 sec) farming-2.inp - OK ( 0.65 sec) farming-3.inp - OK ( 0.78 sec) farming-4.inp - OK ( 0.53 sec) farming-5.inp - OK ( 0.68 sec) farming-6.inp - OK ( 0.53 sec) farming-7.inp - OK ( 0.59 sec) farming-8.inp - OK ( 0.51 sec) farming-9.inp - OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/FARMING/regtest-1 (192 of 228) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/NEB/regtest-2 (201 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 2.48 sec) G87_2.inp -0.145433971013E+01 OK ( 2.40 sec) G96.inp -0.136974966200E+01 OK ( 2.60 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 3.10 sec) water.inp -0.217671791223E-04 OK ( 0.96 sec) water_vel.inp 0.326955141887E-03 OK ( 0.91 sec) water_2.inp 0.210987116850E-02 OK ( 1.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-8 (183 of 228) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-cdft-3-1 (202 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377880645 OK ( 2.01 sec) wfn_ex2.inp -636.12635360967852 OK ( 1.96 sec) wfn_ex3.inp -636.12635356503915 OK ( 1.95 sec) wfn_ex4.inp -636.12635359101091 OK ( 2.50 sec) H2O-4.inp -636.04298707894066 OK ( 3.35 sec) LiH.inp 1.045281E+01 OK ( 0.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/SE/regtest-3-3 (187 of 228) done in 15.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 6.64 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 2.21 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 3.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-epr-2 (188 of 228) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-mom-1 (203 of 228) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/NEB/regtest-1 (204 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.50 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.31 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.28 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.43 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.44 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.28 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.47 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.30 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.21 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.28 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.22 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.33 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-9 (194 of 228) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-kind (205 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715681654 OK ( 0.44 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715681653 OK ( 0.45 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200231907 OK ( 0.80 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200231913 OK ( 0.70 sec) h2o_ot_refine_3.inp -17.08884672062653 OK ( 0.31 sec) h2o_ot_refine_4.inp -17.11857283462034 OK ( 0.28 sec) o2_ot_refine_3.inp -31.60858514412411 OK ( 0.47 sec) o2_ot_refine_4.inp -31.58768162894826 OK ( 0.37 sec) h2o_ot_precond_1.inp -16.05766867320427 OK ( 0.17 sec) h2o_ot_precond_2.inp -16.06790080245653 OK ( 0.12 sec) h2o_ot_precond_3.inp -16.02559849773784 OK ( 0.14 sec) h2o_ot_precond_4.inp -15.85782186381702 OK ( 0.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-ot-refine-3 (195 of 228) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-pao-3 (206 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.24 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.23 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.28 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.26 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.24 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.25 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.30 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.27 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.31 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.22 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.28 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.26 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-11 (196 of 228) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/optimize_input/regtest-1 (207 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 2.02 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 3.07 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 7.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-all-electron (190 of 228) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-spin-spin-1 (208 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088578 OK ( 3.21 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104159 OK ( 2.78 sec) H2O-hybrid-pbe0.inp -76.31995335312675 OK ( 2.90 sec) H2O-hybrid-b3lyp.inp -76.37338940401858 OK ( 2.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-hybrid-1 (191 of 228) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-properties/resp (209 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.09 sec) driver.inp 0.1072347063760515E+03 OK ( 0.38 sec) driver-restart.inp 0.1076965059321605E+03 OK ( 0.62 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/optimize_input/regtest-1 (207 of 228) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564988 OK ( 1.53 sec) H2plus-rtp-1.inp -0.52809706564988 OK ( 0.73 sec) H2-rtp.inp -0.90223968349591 OK ( 0.94 sec) H2-emd.inp -0.902240019418E+00 OK ( 1.24 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 0.94 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 1.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-rtp-1 (198 of 228) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/SE/regtest-3-1 (211 of 228) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-nmr-2 (210 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-13 pc-222.inp -0.105177118522E+02 OK ( 6.94 sec) check_ex_14.inp 0.005020140884419 OK ( 0.08 sec) test_ex_14.inp 0.005020140884419 OK ( 0.07 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.06 sec) H2O2_auto_excl.inp 1.344430914415782 OK ( 0.01 sec) H2O2_topo_excl.inp 1.351188670996930 OK ( 0.01 sec) SF6_auto_excl.inp 0.036554090374405 OK ( 0.01 sec) SF6_topo_excl.inp 0.050504879801888 OK ( 0.01 sec) Pt_1H2O_eam_tersoff.inp -0.323317211983553 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-13 (199 of 228) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-field (212 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775161 OK ( 1.06 sec) 2gly_CI-NEB.inp -0.18925537289879 OK ( 1.02 sec) 2gly_EB-NEB.inp 49.32408422891255 OK ( 0.99 sec) 2gly_IT-NEB.inp 0.38518828458706 OK ( 0.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/NEB/regtest-1 (204 of 228) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/FE/regtest-3 (213 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153458 OK ( 0.92 sec) He_pao_initguess_exp.inp -2.888972913350901 OK ( 0.56 sec) He_pao_initguess_fock.inp -2.888972913350901 OK ( 0.52 sec) He_pao_initguess_rotinv.inp -2.888972913350901 OK ( 0.57 sec) He_pao_initguess_gth.inp -2.888972913350901 OK ( 0.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-pao-3 (206 of 228) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-optbas (214 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 4.97 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 4.56 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 4.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/FE/regtest-1 (193 of 228) done in 15.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555838 OK ( 0.33 sec) H-0.inp -0.319258384771667 OK ( 0.07 sec) H2-0.inp -0.993280881213762 OK ( 0.16 sec) H2.inp -0.037305167769230 OK ( 0.14 sec) H2O-MNDO.inp -12.913048351744976 OK ( 0.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/SE/regtest-3-1 (211 of 228) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383607203 OK ( 1.07 sec) 2gly_DIIS-NEB.inp -2.62726002521103 OK ( 1.11 sec) 2gly_DIIS-SD-NEB.inp -0.92697352460281 OK ( 0.84 sec) 2gly_DIIS-SD-2.inp -1.06490775790856 OK ( 1.30 sec) 2gly_DIIS-DNEB.inp -1.91989337360663 OK ( 1.20 sec) 2gly_DIIS-SM.inp 1.75820641299328 OK ( 1.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/NEB/regtest-2 (201 of 228) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-linearscaling (215 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524416964 OK ( 0.79 sec) h2o_pbe_mom_s1.inp -16.95846444424902 OK ( 0.77 sec) h2o_pbe_mom_s2.inp -16.85959056542186 OK ( 0.75 sec) h2o_pbe_mom_s3.inp -16.81975343064440 OK ( 0.78 sec) h2o_pbe_t1.inp -16.96729857609426 OK ( 0.90 sec) h2o_pbe_mom_t2.inp -16.87080862223539 OK ( 0.76 sec) h2o_pbe_mom_t3.inp -16.82720533369757 OK ( 0.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-mom-1 (203 of 228) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/SWARM/regtest-glbopt-1 (216 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-as h2o.inp -17.12434837099559 OK ( 1.99 sec) be.inp -14.49107600944466 OK ( 9.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-as (197 of 228) done in 13.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-field efield.inp - OK ( 0.17 sec) dfield.inp - OK ( 0.10 sec) efield_md.inp 0.374760458659E-02 OK ( 0.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-field (212 of 228) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615057 OK ( 1.67 sec) HeH-cdft-state-1.inp 0.048406444561 OK ( 2.22 sec) HeH-cdft-state-2-reversed.inp -1.819391902440 OK ( 2.46 sec) HeH-mixed-cdft-reversed-1.inp 616.641603574682 OK ( 0.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-cdft-3-1 (202 of 228) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/TAMC/regtest (217 of 228) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS (218 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 4.65 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 2.77 sec) no-gapw-nics.inp 0.165144E+05 OK ( 1.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-nmr-3 (200 of 228) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-polar (220 of 228) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/NEB/regtest-3 (219 of 228) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QMMM/QS/regtest-lrigpw (222 of 228) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-lsroks (221 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.009948 OK ( 1.18 sec) H2O-VIB-MS-INT-2.inp 0.009948 OK ( 1.20 sec) vib-mixed.inp 2160.694012 OK ( 3.15 sec) dip-mixed.inp -17.248506334900579 OK ( 0.82 sec) vib-int-mixed.inp 2284.491113 OK ( 12.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-ot-1-vib (189 of 228) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/FE/regtest-2 (223 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 0.79 sec) ch4-gapw-issc-2.inp 0.1124123675275497E+01 OK ( 0.91 sec) no-gapw-issc-1.inp 0.2411285287866695E+03 OK ( 1.04 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 0.44 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 0.84 sec) he-polar-1.inp 0.136258E+02 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-spin-spin-1 (208 of 228) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.55 sec) CH3OH_periodic.inp 2.456029 OK ( 0.43 sec) graphite.inp -1.073313 OK ( 1.28 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.48 sec) graphite_REPEAT.inp 0.006058 OK ( 1.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-properties/resp (209 of 228) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-fftw (224 of 228) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-quip (225 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-quip Quip_Cu_LJ.inp 1232949.871903293998912 OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/Fist/regtest-quip (225 of 228) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/ATOM/regtest-libxc (226 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664269 OK ( 0.60 sec) 2gly_IT-NEB-res.inp 0.38518828458706 OK ( 0.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/NEB/regtest-3 (219 of 228) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026095960 OK ( 1.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QMMM/QS/regtest-lrigpw (222 of 228) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-sto (227 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 0.59 sec) w3-filter.inp -51.14051793380911 OK ( 0.83 sec) w3-filter-2.inp -78.30555080270770 OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-linearscaling (215 of 228) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-dm-ls-scf-4 (228 of 228) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/ATOM/regtest-libxc C_tpss_libxc.inp -37.642908568791 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/ATOM/regtest-libxc (226 of 228) done in 1.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.26 sec) LJ10_minhop_2.inp -0.28422124E-01 OK ( 0.26 sec) LJ10_mincrawl_1.inp -0.28422389E-01 OK ( 1.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/SWARM/regtest-glbopt-1 (216 of 228) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-fftw H2-big-1.inp -28.149134409271134 OK ( 1.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-fftw (224 of 228) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845325 OK ( 1.12 sec) opt-1.inp -.46916008E+03 OK ( 2.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-optbas (214 of 228) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-lsroks O2.inp -31.43642997434283 OK ( 2.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-lsroks (221 of 228) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 3.06 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 1.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/FE/regtest-3 (213 of 228) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 2.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/FE/regtest-2 (223 of 228) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/TAMC/regtest dimer.inp -31.336010789035463 OK ( 3.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/TAMC/regtest (217 of 228) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 6.16 sec) he2_bug_disp.inp 0.144732E+03 OK ( 0.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-nmr-2 (210 of 228) done in 9.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-sto H2O_t1.inp -75.65968909944615 OK ( 3.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-sto (227 of 228) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS C.inp -5.33863059845551 OK ( 5.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS (218 of 228) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846818 OK ( 2.17 sec) He2-cdft-diag-1.inp -4.526329437291811 OK ( 2.63 sec) He2-cdft-diag-2.inp -4.526329530761156 OK ( 2.31 sec) He2-mixed-cdft-diag-1.inp 444.493157682006 OK ( 1.65 sec) He2-mixed-cdft-diag-2.inp 0.120864933552 OK ( 1.64 sec) He2-mixed-cdft-diag-3.inp 444.493471275983 OK ( 1.66 sec) He2-mixed-cdft-diag-5.inp 444.493471275984 OK ( 1.67 sec) He2-mixed-cdft-diag-6.inp 34.273313989931 OK ( 1.82 sec) He2-mixed-cdft-diag-7.inp 535.869873289153 OK ( 1.82 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112597775 OK ( 2.09 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417747973 OK ( 2.26 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790100830 OK ( 1.76 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224519664 OK ( 13.33 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492483 OK ( 13.19 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075423896 OK ( 17.10 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550177499 OK ( 14.53 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401444 OK ( 5.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-cdft-diag (144 of 228) done in 92.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705902110 OK ( 0.79 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705902110 OK ( 0.78 sec) H2O-dft-ls-PROOT3.inp -17.031737715849744 OK ( 0.64 sec) H2O-dft-ls-PROOT4.inp -17.031737702667691 OK ( 0.64 sec) H2O-dft-ls-PROOT5.inp -17.031737600341970 OK ( 0.65 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706145989 OK ( 0.64 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706145989 OK ( 0.63 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706145986 OK ( 0.59 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706145915 OK ( 0.62 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706152430 OK ( 0.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-dm-ls-scf-4 (228 of 228) done in 10.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-polar h2o_LRraman.inp 0.00613 OK ( 0.44 sec) h2o_LRraman_noort.inp 0.02330 OK ( 3.05 sec) H2O_md_polar.inp 0.63549 OK ( 14.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-polar (220 of 228) done in 19.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-kind ch2o_1.inp -22.56644338703071 OK ( 0.68 sec) ch2o_2.inp -22.56644338703071 OK ( 0.69 sec) ch2o_3.inp -59.93603129436772 OK ( 0.68 sec) ch2o_4.inp -59.93603129436772 OK ( 0.61 sec) ch2o_5.inp -22.56644338703071 OK ( 0.63 sec) ch2o_6.inp -59.93603129436772 OK ( 0.56 sec) ch2o_7.inp -22.56644338703071 OK ( 0.65 sec) ch2o_8.inp -22.56644338703071 OK ( 0.62 sec) ch2o_9.inp -22.56644338703071 OK ( 0.56 sec) H2_upf.inp -1.13501865436667 OK ( 6.49 sec) H2O_upf.inp -17.11482463931430 OK ( 9.51 sec) CH2O_upf.inp -22.74201990193787 OK ( 11.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/tests/QS/regtest-kind (205 of 228) done in 37.00 sec -------------------------------------------------------------------------- xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/xTB/regtest-2/HF-field-gopt.inp.out : Total energy: : ref = -5.660071543833 new = -5.66007154696317 relative error : 5.53026561e-10 > numerical tolerance = 5e-10 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-06-14_19-03-48 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=84.89, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=31.597, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=25.404, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=15.435, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=9.08, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=4.38, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 1 Number of CORRECT tests 3130 Number of NEW tests 0 Total number of tests 3131 GREPME 0 1 3130 0 3131 X Summary: correct: 3130 / 3131; wrong: 1; 19min Status: FAILED -------------------------------------------------------------------------- Regtest took 1122.00 seconds. -------------------------------------------------------------------------- Fri Jun 14 19:22:29 UTC 2019 *************************** testing ended ******************************** EndDate: 2019-06-14 19:22:29+00:00