StartDate: 2019-02-17 19:02:15+00:00 ========== Fetching Git Commit ========== From https://github.com/cp2k/cp2k * branch master -> FETCH_HEAD HEAD is now at badbcfe conventions: suppress __FAST_MATH__,... warnings CommitSHA: badbcfe0ef7b714638fa6c2c2828efcb91b0d6a4 CommitTime: 2019-02-17 14:55:47 +0100 CommitAuthor: Tiziano Müller CommitSubject: conventions: suppress __FAST_MATH__,... warnings ========== Updating Toolchain ========== sending incremental file list sent 1,707 bytes received 14 bytes 3,442.00 bytes/sec total size is 242,979 speedup is 141.18 WARNING: (./install_cp2k_toolchain.sh, line 329) No MPI installation detected on your system. Ignore this message if you are using Cray Linux Environment nvcc not found, disabling CUDA by default Not using MPI, so scalapack is disabled. Not using MPI, so ELPA is disabled. Not using MPI, so PEXSI is disabled. Not using MPI, so sirius is disabled Compiling with 32 processes. ==================== Finding binutils from system paths ==================== path to ar is /usr/bin/ar path to ld is /usr/bin/ld path to ranlib is /usr/bin/ranlib Step took 0.00 seconds. Step took 0.00 seconds. Step took 0.00 seconds. ==================== Finding make from system paths ==================== path to make is /usr/bin/make Step took 0.00 seconds. ==================== Finding CMake from system paths ==================== path to cmake is /usr/bin/cmake Step took 0.00 seconds. ==================== Finding GCC from system paths ==================== path to gcc is /usr/bin/gcc path to g++ is /usr/bin/g++ path to gfortran is /usr/bin/gfortran Found include directory /usr/include Step took 0.00 seconds. ==================== Getting proc arch info using OpenBLAS tools ==================== OpenBLAS-0.3.5.tar.gz: OK Checksum of OpenBLAS-0.3.5.tar.gz Ok OpenBLAS detected LIBCORE = haswell OpenBLAS detected ARCH = x86_64 Step took 0.00 seconds. ==================== Finding LAPACK from system paths ==================== libblas is found in ld search path liblapack is found in ld search path Step took 0.00 seconds. ==================== Finding LAPACK from system paths ==================== libopenblas is found in ld search path Step took 0.00 seconds. ==================== Finding FFTW from system paths ==================== libfftw3 is found in ld search path libfftw3_omp is found in ld search path Found include directory /usr/include Step took 0.00 seconds. ==================== Finding LIBINT from system paths ==================== libderiv is found in ld search path libint is found in ld search path Found include directory /usr/include Found lib directory /usr/lib Step took 0.00 seconds. ==================== Installing LIBXC ==================== libxc-4.3.0 is already installed, skipping it. Step took 0.00 seconds. Step took 0.00 seconds. ==================== Installing Libxsmm ==================== libxsmm-1.10.0 is already installed, skipping it. Step took 0.00 seconds. Step took 0.00 seconds. WARNING: (/opt/cp2k-toolchain/scripts/install_elpa.sh, line 24) MPI is disabled, skipping elpa installation Step took 1.00 seconds. Step took 0.00 seconds. Step took 0.00 seconds. Step took 0.00 seconds. Step took 0.00 seconds. Step took 0.00 seconds. Step took 0.00 seconds. ==================== Finding gsl from system paths ==================== path to pkg-config is /usr/bin/pkg-config Step took 0.00 seconds. ==================== Installing spglib ==================== spglib-1.12.1 is already installed, skipping it. Step took 0.00 seconds. ==================== Finding hdf5 from system paths ==================== path to pkg-config is /usr/bin/pkg-config Step took 0.00 seconds. Step took 0.00 seconds. ==================== Installing json_fortran ==================== json-fortran-7.0.0 is already installed, skipping it. Step took 0.00 seconds. ==================== generating arch files ==================== arch files can be found in the /opt/cp2k-toolchain/install/arch subdirectory Wrote /opt/cp2k-toolchain/install/arch/local.sopt Wrote /opt/cp2k-toolchain/install/arch/local.sdbg Wrote /opt/cp2k-toolchain/install/arch/local.ssmp ========================== usage ========================= Done! Now copy: cp /opt/cp2k-toolchain/install/arch/* to the cp2k/arch/ directory To use the installed tools and libraries and cp2k version compiled with it you will first need to execute at the prompt: source /opt/cp2k-toolchain/install/setup To build CP2K you should change directory: cd cp2k/ make -j 32 ARCH=local VERSION="sopt sdbg ssmp" arch files for GPU enabled CUDA versions are named "local_cuda.*" arch files for valgrind versions are named "local_valgrind.*" arch files for coverage versions are named "local_coverage.*" ========== 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 Sun Feb 17 19:02:23 UTC 2019 configuration: local-ssmp regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23 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: badbcfe0ef7b714638fa6c2c2828efcb91b0d6a4 Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 873cd0af44a5884ee204ef886b2aac2359be87f4 Commmit SHA of submodule in exts/dbcsr/modules/tools/fprettify: 54befa129b6eec52225aab2c258de635e57d2aed Commmit SHA of submodule in exts/dbcsr: d90c0ec5bc04bab0baaddd10e7d675e901163471 CommitTime: 2019-02-17 14:55:47 +0100 CommitAuthor: Tiziano Müller CommitAuthorEmail: tiziano.mueller@chem.uzh.ch CommitSubject: conventions: suppress __FAST_MATH__,... warnings --------------------------- Resource limits ------------------------------ RESOURCE DESCRIPTION SOFT HARD UNITS AS address space limit unlimited unlimited bytes CORE max core file size unlimited unlimited bytes CPU CPU time unlimited unlimited seconds DATA max data size unlimited unlimited bytes FSIZE max file size unlimited unlimited bytes LOCKS max number of file locks held unlimited unlimited locks MEMLOCK max locked-in-memory address space 65536 65536 bytes MSGQUEUE max bytes in POSIX mqueues 819200 819200 bytes NICE max nice prio allowed to raise 0 0 NOFILE max number of open files 1048576 1048576 files NPROC max number of processes unlimited unlimited processes RSS max resident set size unlimited unlimited bytes RTPRIO max real-time priority 0 0 RTTIME timeout for real-time tasks unlimited unlimited microsecs SIGPENDING max number of pending signals 115756 115756 signals STACK max stack size 8388608 unlimited bytes --------------------------- SELinux -------------------------------------- No SELinux installation found --------------------------- Preparations --------------------------------- Quick testing, no realclean --------------------------- ARCH-file ------------------------------------ CC = gcc CXX = g++ CPP = AR = ar -r FC = gfortran LD = gfortran # DFLAGS = -D__LIBXSMM -D__FFTW3 -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__LIBXC -D__SPGLIB -D__JSON # WFLAGS = -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only # FCDEBFLAGS = -ffree-form -std=f2008 -fimplicit-none CFLAGS = -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I'/usr/include' -I'/usr/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.0/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.10.0/include' -I/opt/cp2k-toolchain/install/spglib-1.12.1/include -I'/opt/cp2k-toolchain/install/json_fortran-7.0.0/include' $(DFLAGS) FCFLAGS = -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I'/usr/include' -I'/usr/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.0/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.10.0/include' -I/opt/cp2k-toolchain/install/spglib-1.12.1/include -I'/opt/cp2k-toolchain/install/json_fortran-7.0.0/include' $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) # LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -L'/usr/lib' -Wl,-rpath='/usr/lib' -L'/opt/cp2k-toolchain/install/libxc-4.3.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxc-4.3.0/lib' -L'/opt/cp2k-toolchain/install/libxsmm-1.10.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.10.0/lib' -L'/opt/cp2k-toolchain/install/spglib-1.12.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.12.1/lib' -L'/opt/cp2k-toolchain/install/json_fortran-7.0.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/json_fortran-7.0.0/lib' LIBS = -ljsonfortran -lsymspg -lxsmmf -lxsmm -ldl -lpthread -lxcf03 -lxc -Wl,-Bstatic -lderiv -lint -Wl,-Bdynamic -lfftw3 -lfftw3_omp -lopenblas -lstdc++ # FYPPFLAGS = -n --line-marker-format=gfortran5 -------------------------- Build-Tools ----------------------------------- =========== FC (ssmp) =========== gfortran --version GNU Fortran (Ubuntu 8.2.0-1ubuntu2~18.04) 8.2.0 Copyright (C) 2018 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== CC (ssmp) =========== gcc --version gcc (Ubuntu 8.2.0-1ubuntu2~18.04) 8.2.0 Copyright (C) 2018 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== AR (ssmp) =========== ar V GNU ar (GNU Binutils for Ubuntu) 2.30 Copyright (C) 2018 Free Software Foundation, Inc. This program is free software; you may redistribute it under the terms of the GNU General Public License version 3 or (at your option) any later version. This program has absolutely no warranty. ========== Make (ssmp) ========== make --version GNU Make 4.1 Built for x86_64-pc-linux-gnu Copyright (C) 1988-2014 Free Software Foundation, Inc. License GPLv3+: GNU GPL version 3 or later This is free software: you are free to change and redistribute it. There is NO WARRANTY, to the extent permitted by law. ========= Python (ssmp) ========= /usr/bin/env python --version Python 2.7.15rc1 ----------------------- External Modules --------------------------------- DCBSR Version: 1.0.0 (2019-01-03) ---------------------------- 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-2019-02-17_19-02-23/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 (0x00007ffe84188000) libjsonfortran.so.7.0 => /opt/cp2k-toolchain/install/json_fortran-7.0.0/lib/libjsonfortran.so.7.0 (0x00007ff3fca41000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.12.1/lib/libsymspg.so.1 (0x00007ff3fc7f5000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007ff3fc5f1000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007ff3fc3d2000) libfftw3.so.3 => /usr/lib/x86_64-linux-gnu/libfftw3.so.3 (0x00007ff3fbfd0000) libfftw3_omp.so.3 => /usr/lib/x86_64-linux-gnu/libfftw3_omp.so.3 (0x00007ff3fbdc9000) libopenblas.so.0 => /usr/lib/x86_64-linux-gnu/libopenblas.so.0 (0x00007ff3f9b23000) libgfortran.so.5 => /usr/lib/x86_64-linux-gnu/libgfortran.so.5 (0x00007ff3f96a9000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007ff3f930b000) libgomp.so.1 => /usr/lib/x86_64-linux-gnu/libgomp.so.1 (0x00007ff3f90dc000) libgcc_s.so.1 => /lib/x86_64-linux-gnu/libgcc_s.so.1 (0x00007ff3f8ec4000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007ff3f8ad3000) /lib64/ld-linux-x86-64.so.2 (0x00007ff40027e000) libgfortran.so.4 => /usr/lib/x86_64-linux-gnu/libgfortran.so.4 (0x00007ff3f86f4000) libquadmath.so.0 => /usr/lib/x86_64-linux-gnu/libquadmath.so.0 (0x00007ff3f84b4000) -------------------------------------------------------------------------- Copying tests into working directory ... Inside Docker, using normal copy ... done! CP2K supports: cp2kflags: omp libint fftw3 libxc xsmm libderiv_max_am1=5 libint_max_am=6 spglib json Skipping QS/regtest-cdft-hirshfeld-2 : missing required feature : parallel Skipping QS/regtest-cdft-hirshfeld-2 : missing required feature : mpiranks>1 Skipping SIRIUS/regtest-1 : missing required feature : sirius Skipping SIRIUS/regtest-1 : missing required feature : elpa Skipping SIRIUS/regtest-1 : missing required feature : scalapack Skipping QS/regtest-elpa-2 : missing required feature : elpa Skipping QMMM/QS/regtest-cdft : missing required feature : parallel Skipping QMMM/QS/regtest-cdft : missing required feature : mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 Skipping QS/regtest-rma : missing required feature : mpi3 Skipping QS/regtest-cdft-3 : missing required feature : parallel Skipping QS/regtest-cdft-3 : missing required feature : mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 Skipping QS/regtest-pexsi : missing required feature : pexsi Skipping QS/regtest-rma-3D : missing required feature : mpi3 Skipping QS/regtest-rma-3D : missing required feature : mpiranks==8 Skipping QS/regtest-rpa-cubic-scaling : missing required feature : mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 Skipping TMC/regtest_ana_on_the_fly : missing required feature : parallel Skipping TMC/regtest_ana_on_the_fly : missing required feature : mpiranks>2 Skipping TMC/regtest : missing required feature : parallel Skipping TMC/regtest : missing required feature : mpiranks>1 Skipping QS/regtest-elpa-qr : missing required feature : elpa_qr Skipping TMC/regtest_ana_post_proc : missing required feature : parallel Skipping TMC/regtest_ana_post_proc : missing required feature : mpiranks>1 Skipping QS/regtest-elpa : missing required feature : elpa Skipping Fist/regtest-quip : missing required feature : quip Skipping Fist/regtest-plumed2 : missing required feature : plumed2 Skipping QS/regtest-ri-laplace-mp2-cubic : missing required feature : mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/test/UNIT/libcp2k_unittest (1 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-cdft-hirshfeld (2 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-almo-strong (3 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-cdft-5 (4 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-mp2-grad (6 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Pimd (5 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-kp-2 (7 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-pao-2 (8 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-tddfpt-2 (9 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-p-efield (10 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-mp2-stress (11 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-ri-rpa (12 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/UNIT/libcp2k_unittest (1 of 217) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-kg (13 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-gpw-8 (15 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-sccs-3 (17 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-gpw-2-3 (16 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615057 OK ( 1.14 sec) He+-noconstraint.inp -2.05007934458371 OK ( 0.37 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.48 sec) HeH-cdft-1.inp 1.135281644087 OK ( 0.37 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.36 sec) HeH-cdft-3.inp 1.197176186064 OK ( 0.80 sec) HeH-cdft-4.inp 1.567706385954 OK ( 0.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-cdft-hirshfeld (2 of 217) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-gpw-5 (18 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-gpw-4 (14 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102481 OK ( 0.55 sec) He2H-cdft-state-1a.inp 1.594524947127 OK ( 1.39 sec) He2H-cdft-state-1b.inp 0.515235783266 OK ( 3.79 sec) He2H-cdft-state-2a.inp 1.994632273682 OK ( 3.23 sec) He2H-cdft-state-2b.inp 1.852668458837 OK ( 1.43 sec) He2H-mixed-cdft-1.inp -6.84813719601977 OK ( 1.33 sec) He2H-mixed-cdft-2.inp -7.90368524138224 OK ( 1.39 sec) He2H-mixed-cdft-3.inp -5.78009324694362 OK ( 1.16 sec) He2H-mixed-cdft-4.inp -6.73674733887664 OK ( 6.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-cdft-5 (4 of 217) done in 24.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665379895256 OK ( 11.51 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667238890011 OK ( 14.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-sccs-3 (17 of 217) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-hfx-2 (20 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-almo-strong atomic-water.inp -33.939454719891771 OK ( 8.54 sec) bn.inp -50.599959228858140 OK ( 8.73 sec) BNH2-sheet.inp -13.641848381243719 OK ( 10.19 sec) FH-chain.strong.inp -98.638850796080732 OK ( 2.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-almo-strong (3 of 217) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-7-1 (21 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-hfx (19 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759380187 OK ( 1.48 sec) H2O-sl.inp -16.68704759380181 OK ( 2.07 sec) H2O-lsd-c.inp -16.68704759380188 OK ( 1.33 sec) H2O-lsd-sl.inp -16.68704759380181 OK ( 1.95 sec) H2O-lsd-c_ic.inp -16.68704759380188 OK ( 1.80 sec) H2O-lsd-sl_ic.inp -16.68704759380182 OK ( 2.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-hfx-2 (20 of 217) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-mom-2 (22 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300646947 OK ( 3.19 sec) si8_kerker.inp -31.15224294850919 OK ( 2.83 sec) si8_pulay.inp -31.16058546016105 OK ( 2.86 sec) si8_broy.inp -31.14863007616836 OK ( 2.93 sec) si8_pulay_md.inp -31.16148751725105 OK ( 11.69 sec) si8_pulay_skip.inp -31.16145405088854 OK ( 5.21 sec) si8_pulay_reduce.inp -31.16058546015989 OK ( 2.88 sec) si8_pulay_restore.inp -31.16058546016126 OK ( 2.85 sec) si8_pulay_inverse.inp -31.16058546016096 OK ( 2.78 sec) si8_pulay_inv_dbcsr.inp -31.16058546015954 OK ( 2.81 sec) si8_pulay_off.inp -33.01431207828989 OK ( 2.83 sec) si8_pmix_nosmear_mocubes.inp -31.18760296982245 OK ( 2.90 sec) si8_pulay_mocubes.inp -31.16058546016065 OK ( 2.88 sec) si7c_kerker_test4.inp -32.89092890918084 OK ( 3.60 sec) si7c_kerker_test4_nopmix.inp -32.96309487108208 OK ( 3.68 sec) si7c_pulay_gapw.inp -32.83710556023742 OK ( 4.63 sec) si7c_broy_gapw.inp -32.76991775855260 OK ( 4.95 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474205771 OK ( 6.88 sec) si7c_broy_gapw_a04_restart.inp -32.70494373736452 OK ( 1.31 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168871441 OK ( 6.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-gpw-5 (18 of 217) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-gw (23 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764182 OK ( 4.37 sec) hcn_ts_r.inp 0.0841824073 OK ( 3.91 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 3.28 sec) hcn_ts_fix_e.inp -0.0641025060 OK ( 8.43 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 7.24 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 8.05 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 7.84 sec) hcn_md.inp -16.50121471893113 OK ( 4.24 sec) hcn_meta_coord.inp -16.65113632018274 OK ( 4.98 sec) hcn_meta_chaincoord.inp -16.64019903523814 OK ( 4.90 sec) hcn_meta_chaincoord_kind.inp -16.64019903523806 OK ( 5.03 sec) H2O_meta_pop.inp -17.15519748277680 OK ( 4.89 sec) H2O_meta_langevin.inp -17.16840589212037 OK ( 6.27 sec) Au13ico_mtd.inp -433.32355790138513 OK ( 9.11 sec) Au12_rmsd_AB_mtd.inp -397.79481882163492 OK ( 6.53 sec) Au12_rmsd_A_mtd.inp -397.77606915976708 OK ( 6.67 sec) H2O-tpss_lsd.inp -34.34058398102034 OK ( 5.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-gpw-2-3 (16 of 217) done in 107.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-rel (24 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28412117 OK ( 0.78 sec) si8_broy_stm.inp -30.92831595105480 OK ( 3.52 sec) si8_broy_wc.inp 1902.3463107569 OK ( 2.44 sec) si8_broy_wc_crazy.inp 149.4750128521 OK ( 2.57 sec) si8_broy_wc_crazy_ene.inp 154.1072048901 OK ( 2.65 sec) si8_broy_dav_t300.inp -30.97124289404665 OK ( 2.96 sec) si8_broy_dav_t300_r.inp -31.06536104799848 OK ( 4.78 sec) si8_broy_dav_t5000_r.inp -31.15851463963685 OK ( 3.23 sec) si8_broy_dav_t300_lsd.inp -30.97300207092904 OK ( 5.23 sec) si8_broy_std_md.inp -31.06548770704122 OK ( 7.95 sec) si8_broy_dav_md.inp -31.07283550679425 OK ( 8.25 sec) si8_broy_davsparse_md.inp -31.06607603272797 OK ( 7.33 sec) si8_broy_ch.inp -30.95911274380949 OK ( 5.38 sec) mao_1.inp -34.30168601782061 OK ( 11.08 sec) mao_2.inp -34.30168601782059 OK ( 10.20 sec) mao_3.inp -34.30168601782050 OK ( 11.14 sec) mao_4.inp -16.76483187199734 OK ( 11.88 sec) mao_5.inp -17.15424637319670 OK ( 3.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-gpw-8 (15 of 217) done in 111.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-admm-qps (25 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420860943 OK ( 2.14 sec) H2O-field-gopt-lsd.inp -16.84348812830051 OK ( 4.80 sec) H2O-field.inp -15.90320150373294 OK ( 0.58 sec) H2O-field-lsd.inp -15.92914916395196 OK ( 1.08 sec) HF-field.inp -24.70767796237133 OK ( 4.20 sec) HF-field-gopt.inp -24.70292863028875 OK ( 13.06 sec) HF-field-debug.inp - OK ( 22.51 sec) HF-dfilter-debug.inp - OK ( 13.07 sec) HF-dfield-gopt.inp -24.70417205608724 OK ( 9.08 sec) HF-dfield.inp -24.70404339826419 OK ( 4.59 sec) HF-dfield-debug.inp - OK ( 20.93 sec) HF-loc-field.inp -24.70412191165749 OK ( 4.74 sec) HF-loc-field-gopt.inp -24.72100063320893 OK ( 13.45 sec) HF-loc-field-debug.inp - OK ( 9.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-p-efield (10 of 217) done in 129.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-sccs-1 (26 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535885578 OK ( 1.63 sec) H2O-6.inp -17.14603641576939 OK ( 0.62 sec) H2-geo-1.inp -0.58531808517893 OK ( 0.72 sec) H2-geo-2.inp -1.12365243716354 OK ( 1.96 sec) H2-geo-3.inp -1.12364549811055 OK ( 1.47 sec) H2-geo-4.inp -1.09108573590439 OK ( 5.09 sec) H2-geo-5.inp -1.15154865141103 OK ( 13.23 sec) Cu.inp -64.51883502592329 OK ( 1.19 sec) H2O-debug-1.inp -8.12084591824420 OK ( 1.77 sec) H2O-debug-2.inp -16.00183627256371 OK ( 0.87 sec) H2O-debug-3.inp -15.74262975087414 OK ( 0.44 sec) H2O-debug-4.inp -15.74262975087414 OK ( 0.48 sec) C2H4-meta.inp -14.34735860769279 OK ( 0.67 sec) test-pdb.inp -115.77996962493079 OK ( 2.68 sec) H2O+SC.inp - OK ( 1.71 sec) spin_restraint.inp -4.63868802468007 OK ( 2.27 sec) H2O-meta_g.inp -17.16168353864566 OK ( 4.16 sec) H2O-meta_hydro.inp -77.65379785725432 OK ( 4.37 sec) H2O-7.inp -17.14737299477586 OK ( 2.41 sec) H2O_wavelet_free.inp -16.59417144697735 OK ( 1.59 sec) H2O_wavelet_free2.inp -16.58217277102577 OK ( 1.64 sec) H2O_wavelet_XZ.inp -16.58705134777257 OK ( 1.27 sec) NO2-EFG-1.inp 0.2895206349787305E+00 OK ( 0.98 sec) H2O-8.inp -16.99998002341024 OK ( 1.07 sec) H2O-9.inp -17.16151288983610 OK ( 5.13 sec) H.inp -0.40345508311902 OK ( 0.84 sec) basis_none_1.inp -17.10569678703697 OK ( 10.72 sec) basis_none_2.inp -17.11076726662833 OK ( 7.69 sec) cell-1.inp -21.0495583581 OK ( 0.88 sec) cell-2.inp -21.0496558677 OK ( 0.85 sec) He3_multi_ddapc.inp -7.33496693770187 OK ( 1.39 sec) N.inp -9.66927782045851 OK ( 0.54 sec) N_notfixedMM.inp -9.66080047890003 OK ( 0.56 sec) h2o-otdiag.inp -17.09951347001735 OK ( 1.79 sec) h2o-diag.inp -16.10105776220370 OK ( 0.47 sec) h2o-diag-sub.inp -17.10796281400149 OK ( 0.89 sec) h2o-otdiag-lsd.inp -12.43939517292076 OK ( 2.01 sec) H2O-extpot.inp -17.140002715561536 OK ( 3.88 sec) H-extpot.inp 0.367583149161544 OK ( 1.72 sec) H2O-analytic_vee.inp -17.165089831978865 OK ( 5.68 sec) H2O-read_cube.inp -17.165069594465521 OK ( 2.72 sec) 2H2O_meta_welltemp.inp -34.16302155141462 OK ( 2.51 sec) ND3_meta_welltemp.inp -11.80921591725915 OK ( 1.28 sec) H2O-gapw.inp -17.13880431623737 OK ( 1.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-gpw-4 (14 of 217) done in 121.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-kp-1 (27 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812326313 OK ( 1.22 sec) H2O_pao_exp.inp -17.202700832965441 OK ( 6.95 sec) H2O_pao_fock.inp -17.202700809205819 OK ( 15.26 sec) H2O_pao_rotinv.inp -17.202692125223528 OK ( 35.82 sec) H2O_pao_eq_prim.inp -17.202700829851949 OK ( 0.70 sec) H2O_pao_gth.inp -17.202684748184872 OK ( 14.95 sec) H2O_pao_exp_cluster.inp -17.202700830164321 OK ( 0.88 sec) H2O_pao_exp_cluster_sp.inp -17.202702123179527 OK ( 0.82 sec) H2O_pao_exp_sp.inp -17.202701040786526 OK ( 0.71 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 14.44 sec) H2O_pao_exp_hybrid.inp -17.202700830084275 OK ( 2.88 sec) H2O_pao_fock_hybrid.inp -17.202700806798724 OK ( 4.10 sec) H2O_pao_rotinv_hybrid.inp -17.202694081269051 OK ( 10.57 sec) H2O_pao_gth_hybrid.inp -17.202681595944735 OK ( 1.89 sec) H2O_ref2.inp -17.202822380853696 OK ( 1.34 sec) H2O_pao_rotinv_restart.inp -17.202811345508483 OK ( 1.57 sec) H2O_pao_check_grad.inp - OK ( 7.39 sec) H2O_pao_mixing.inp -17.204697953022375 OK ( 11.38 sec) H2O_pao_minimal.inp -17.140031230468161 OK ( 1.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-pao-2 (8 of 217) done in 141.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-kp-3 (28 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-kg H2_MD.inp -3.154884313613290 OK ( 11.84 sec) H2_MD-2.inp -3.154887833648242 OK ( 10.04 sec) H2_MD-3.inp -2.128219667685902 OK ( 6.66 sec) H2-libxc.inp -3.045352311648390 OK ( 0.55 sec) H2-libxc-ot.inp -3.045352311439548 OK ( 2.65 sec) H2-libxc-diag.inp -3.045352311652289 OK ( 1.62 sec) geo-phase-1.inp -2.229629661305232 OK ( 15.78 sec) geo-phase-2.inp - OK ( 0.13 sec) H2_KG-1.inp -3.085715086489011 OK ( 0.74 sec) H2_KG-2.inp -3.226998415249944 OK ( 3.47 sec) H2_H2O-xcLC.inp -18.143825547885850 OK ( 1.02 sec) H2_H2O-xcLLP.inp -18.143534964747055 OK ( 1.06 sec) H2_H2O-xcPW86.inp -18.143043340247040 OK ( 0.98 sec) H2_H2O-xcPW91.inp -18.142668216945406 OK ( 1.01 sec) H2_H2O-xcT92.inp -18.143724634599980 OK ( 1.05 sec) H2_H2O-xcLLP_ec.inp -18.1323810074 OK ( 1.01 sec) H2_H2O_ks.inp -18.130229622911163 OK ( 1.82 sec) H2_H2O_lsks.inp -18.130225854904943 OK ( 1.33 sec) H2_H2O_ec.inp -18.4641086282 OK ( 2.68 sec) H2_H2O_ecprim.inp -18.4071025433 OK ( 2.65 sec) 2H2O_ecmao.inp -34.0838901711 OK ( 10.12 sec) 2H2O_ecmao2.inp -34.5024586837 OK ( 46.20 sec) H2-none.inp -3.359679859563731 OK ( 2.00 sec) H2_H2O-vdW.inp -18.149003390914363 OK ( 1.09 sec) H2_H2O-lri.inp 0.00011458 OK ( 5.39 sec) H2_H2O-kglri.inp -18.315743001446155 OK ( 5.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-kg (13 of 217) done in 148.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-slab (29 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913258753 OK ( 11.46 sec) H2O_sccs_td_cd5_fg.inp -17.23638536454363 OK ( 13.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-sccs-1 (26 of 217) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/ATOM/regtest-pseudo (30 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24953726498480 OK ( 18.11 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94460291504247 OK ( 19.89 sec) h2o_pbe0_admm-none_mom_s2.inp -16.85700206144971 OK ( 24.07 sec) h2o_pbe0_admm-none_t1.inp -16.95601021348504 OK ( 28.81 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87732775152198 OK ( 25.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-mom-2 (22 of 217) done in 119.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089178 OK ( 2.29 sec) H2O-hfx-2.inp -75.88215405089170 OK ( 1.98 sec) H2O-hfx-3.inp -75.90339016479416 OK ( 2.24 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 6.36 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 6.32 sec) H2O_pw.inp -3.7204188635 OK ( 3.86 sec) 4H2O-disk.inp -301.75610704460939 OK ( 5.44 sec) 4H2O-mix-disk-ram.inp -301.75610704461383 OK ( 6.11 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704462241 OK ( 13.55 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 13.99 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 9.50 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 9.84 sec) H2O-hfx-atprop.inp -16.95511512921175 OK ( 2.13 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 9.72 sec) H2O-hfx-ls-rtp.inp -16.83980778496523 OK ( 5.00 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496522 OK ( 4.68 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 8.26 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 10.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-hfx (19 of 217) done in 129.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/DFTB/regtest-scc (31 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 1.89 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 1.99 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 2.50 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 3.36 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 3.41 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 2.14 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 2.66 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 2.27 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.09 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.33 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.44 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 0.81 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.15 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 0.81 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 0.83 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 0.85 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 1.99 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 2.44 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 2.36 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 2.21 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 2.50 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 2.45 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 3.31 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 2.42 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 1.99 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 2.24 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 2.00 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 2.18 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 2.59 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 2.45 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 2.51 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 2.44 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 2.43 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 2.40 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 2.14 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 4.54 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 4.18 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 5.48 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 5.77 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 3.92 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 8.95 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 3.42 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 3.31 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 1.10 sec) UO2-4x4x4-core-shell-debug.inp 0.0000138068 OK ( 2.22 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 1.18 sec) UO2-4x4x4-autofit.inp -948.240950200276984 OK ( 1.29 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.15 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.28 sec) UO2-2x2x2-coord-0.inp -77.461096471996385 OK ( 0.18 sec) UO2-2x2x2-coord-1.inp -77.461096471996399 OK ( 0.17 sec) UO2-2x2x2-coord-2.inp -77.461096471996470 OK ( 0.18 sec) UO2-2x2x2-coord-3.inp -77.461096471996399 OK ( 0.18 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482420359 OK ( 0.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-7-1 (21 of 217) done in 132.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-mp2-stress H2O_stress_an.inp -7.88253349E-01 OK ( 37.35 sec) H2O_stress_numdiag_mme.inp -3.41719615E+00 OK ( 30.15 sec) H2_stress_num.inp -5.60041147E-01 OK ( 26.79 sec) H2_stress_num_mme.inp -5.49506490E-01 OK ( 26.61 sec) CH3_stress_an.inp 2.52867416E+00 OK ( 40.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-mp2-stress (11 of 217) done in 164.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-gpw-3 (32 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-kp-3 cc1.inp -45.38964266770502 OK ( 25.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-kp-3 (28 of 217) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-ps-implicit-2-1 (35 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-gpw-1 (34 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-ot (33 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.85331 OK ( 24.60 sec) ch2o_pbe_rks_t_tddfpt.inp 3.17512 OK ( 27.04 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.90427 OK ( 31.84 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.15874 OK ( 25.88 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87158 OK ( 26.03 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.87076 OK ( 20.17 sec) no_pbe_uks_d_tddfpt.inp 0.12287 OK ( 13.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-tddfpt-2 (9 of 217) done in 172.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-rtp-3 (36 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 34.19 sec) Ar_2.inp -1055.79170847236105 OK ( 2.47 sec) Ar_3.inp -1055.30526447111083 OK ( 3.34 sec) Al_1_4.inp -8.27931596226331 OK ( 20.42 sec) H_sym.inp - OK ( 0.55 sec) cc1.inp -45.64761389790395 OK ( 23.48 sec) cc2.inp -46.03625569798456 OK ( 25.32 sec) C_bs.inp -11.26359819449280 OK ( 1.54 sec) C_band1.inp -45.08915810859659 OK ( 8.26 sec) C_band2.inp -45.08915810859661 OK ( 7.99 sec) C_band3.inp -45.08903830930039 OK ( 9.85 sec) ccn1.inp 12.8455 OK ( 7.27 sec) ccn2.inp 12.8456 OK ( 10.91 sec) ccn3.inp 3.7586 OK ( 3.46 sec) ccn4.inp 3.7586 OK ( 5.51 sec) cc2_lri.inp -55.63725190466971 OK ( 15.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-kp-2 (7 of 217) done in 186.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-dft-vdw-corr-3 (37 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-rel h2o-1.inp -75.93975427735120 OK ( 4.97 sec) h2o-2.inp -75.93978939363988 OK ( 5.26 sec) h2o-3.inp -75.94409355521120 OK ( 16.67 sec) h2o-4.inp -75.95928404022685 OK ( 17.38 sec) h2o-5.inp -75.51398967151695 OK ( 16.75 sec) Hg_rel.inp -19596.66535602514705 OK ( 35.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-rel (24 of 217) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-opt (38 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -17.082601806535511 OK ( 16.53 sec) H2O_grad_gpw.inp -17.082584774499729 OK ( 25.94 sec) H2_H2_no_freeHFX.inp -2.307711033963855 OK ( 8.34 sec) O2_dyn.inp -31.653804574525587 OK ( 26.02 sec) O2_dyn_mme.inp 0.62545275 OK ( 18.40 sec) CH3_dyn_screen.inp -6.789979243689188 OK ( 49.85 sec) MOM_MP2_geoopt.inp -16.795829126447224 OK ( 49.37 sec) H2O_MD_mme.inp -17.056807611536875 OK ( 15.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-mp2-grad (6 of 217) done in 213.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-hfx-block (39 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.160124539933779 OK ( 21.87 sec) RI_RPA_H2O_overlap_metric.inp -17.159915456243382 OK ( 18.27 sec) RI_RPA_CH3.inp -7.416548172701908 OK ( 24.79 sec) RI_RPA_H2O_SYRK.inp -17.160124539933843 OK ( 20.88 sec) RI_RPA_minimax_H_atom.inp -0.510122901484683 OK ( 3.35 sec) RI_RPA_H2O_minimax.inp -17.160123825538896 OK ( 19.76 sec) RI_RPA_H2O_im_time_minimax.inp -17.160043265155483 OK ( 4.14 sec) RI_RPA_H2O_PBE0.inp -17.137291323356486 OK ( 20.27 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.139647828523202 OK ( 23.05 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463745227 OK ( 3.53 sec) RPA_kpoints_H2O.inp -17.366007782955904 OK ( 24.12 sec) RPA_kpoints_H2O_non_zero_group_sizes.inp -17.366007782955897 OK ( 29.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-ri-rpa (12 of 217) done in 217.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-ls-rtp (40 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083853862 OK ( 8.98 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083455997 OK ( 27.12 sec) H2O-ADMMP-OPTX.inp -16.85527517093383 OK ( 2.45 sec) H2O-ADMMS.inp -16.85334183947310 OK ( 3.67 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905324 OK ( 25.83 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257222 OK ( 31.20 sec) O2-triplett-ADMMS.inp -31.21968910618563 OK ( 6.83 sec) H2O-ADMMS-OPTX.inp -16.85655784132829 OK ( 3.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-admm-qps (25 of 217) done in 113.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QMMM/SE/regtest-force-mixing (41 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74956799 OK ( 16.43 sec) hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 15.80 sec) hbn3_1h2o_dipcor_ff.inp 13.98723226 OK ( 16.33 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.32531993 OK ( 16.67 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 15.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-slab (29 of 217) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-xc (42 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-kp-1 c_1.inp -45.10384660417805 OK ( 7.67 sec) c_2.inp -45.68042106170799 OK ( 14.86 sec) c_3.inp -45.66762356228005 OK ( 9.16 sec) c_4.inp -45.66762356228018 OK ( 9.52 sec) c_5.inp -46.02680478900348 OK ( 5.67 sec) c_6.inp -45.65758013574600 OK ( 5.79 sec) c_gapw.inp -302.06260708401180 OK ( 15.02 sec) c_gapwxc.inp -45.66746891705028 OK ( 12.31 sec) cn_1.inp -49.27303752713794 OK ( 11.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-kp-1 (27 of 217) done in 94.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-hfx-wfn-fitting (43 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105673132 OK ( 27.54 sec) H2plus2_implicit_md.inp -0.480570779543834 OK ( 19.54 sec) Hplus_dbl_cstr_md.inp -0.240556884150052 OK ( 9.69 sec) H2O_dbl_cstr_otcg.inp -17.21985837788911 OK ( 11.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-ps-implicit-2-1 (35 of 217) done in 71.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.137164502740504 OK ( 20.70 sec) G0W0_H2O_PBE_ev_sc.inp -17.102011700623702 OK ( 21.49 sec) G0W0_H2O_PBE_ev_sc_contour_def.inp -17.102005250322303 OK ( 19.07 sec) G0W0_OH_PBE_ev_sc.inp -16.449688522985550 OK ( 21.17 sec) G0W0_H2O_PBE_ev_sc_RI_HFX.inp -13.159626708391766 OK ( 20.00 sec) G0W0_H2O_PBE_periodic.inp -17.143194694028985 OK ( 10.78 sec) G0W0_H2O_PBE_pade.inp 16.38 OK ( 17.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-gw (23 of 217) done in 134.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-libxc (45 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-tddfpt (44 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-gpw-1 Ar.inp -21.04944232945006 OK ( 0.63 sec) NO2_lsd.inp -41.80953286582598 OK ( 1.91 sec) Ar-2.inp -21.04944232945006 OK ( 0.68 sec) Ar-3.inp -21.04610871679238 OK ( 0.39 sec) H2O_tddfpt.inp - OK ( 2.27 sec) H2O-tddfpt-saop.inp -17.25120086999037 OK ( 5.73 sec) Ar-4.inp -21.02354170107187 OK ( 1.12 sec) Ar-5.inp -20.99356122928001 OK ( 0.48 sec) pyridine.inp -57.88808977114641 OK ( 1.56 sec) Ar-12.inp -20.98454527375585 OK ( 0.17 sec) Ar-6.inp -63.10192148105190 OK ( 0.42 sec) Ar-7.inp -63.10192148105186 OK ( 0.46 sec) Ar-8.inp -63.10192148105187 OK ( 0.41 sec) Ar-9.inp -63.29915444324062 OK ( 0.79 sec) Ar-10.inp -63.29916456439323 OK ( 0.60 sec) Ar-11.inp -63.29916456439324 OK ( 0.56 sec) Ar-13.inp -21.19887771998747 OK ( 1.50 sec) K2.inp -0.37652979291129 OK ( 1.20 sec) H2.inp -1.06345574964568 OK ( 0.35 sec) H2O-geoopt.inp -17.15265558923485 OK ( 1.43 sec) H2O-fixed.inp -17.15247383311388 OK ( 1.36 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.58 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.60 sec) H2-inpp.inp - OK ( 0.38 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.38 sec) core_pp_1.inp -17.06757316657722 OK ( 0.31 sec) core_pp_2.inp -16.52445511125475 OK ( 0.44 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.07 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.45 sec) Ar-fine-1.inp -21.10344502369165 OK ( 0.30 sec) H2O-none.inp -17.64549062021286 OK ( 0.25 sec) H2O-noheader.inp -17.64549062021286 OK ( 0.25 sec) h4.t1.inp -2.09271001057167 OK ( 0.47 sec) h4.t2.inp -1.16908577342979 OK ( 0.50 sec) h4.t3.inp -2.02728809228231 OK ( 0.42 sec) h4.t4.inp 2.20545334176726 OK ( 0.49 sec) h4.t5.inp -2.09271001057167 OK ( 0.31 sec) h2.t1.inp -1.13667556231480 OK ( 3.63 sec) h2.t2.inp -1.13667556231480 OK ( 3.82 sec) Li2-0-SCF-PBE.inp -3.49794779473778 OK ( 16.38 sec) Li2-1-nSCF-EV.inp -3.56444711606907 OK ( 0.60 sec) Li2-2-nSCF-EV93.inp -3.88603502173859 OK ( 0.61 sec) Li2-3-nSCF-EV93.inp 0.054495957291 OK ( 0.66 sec) Li2-4-nSCF-EV93.inp -0.128988862489 OK ( 0.64 sec) Ne_debug.inp -34.33457110273913 OK ( 1.75 sec) ghost_md.inp 0.00000000000000 OK ( 1.78 sec) hf.inp -19.51410572421870 OK ( 0.28 sec) He_PBE.inp -1.14398524502663 OK ( 0.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-gpw-1 (34 of 217) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-ps-implicit-2-2 (46 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718460 OK ( 3.71 sec) wfn_mix_1.inp -16.04727317022466 OK ( 1.48 sec) wfn_mix_2.inp -17.19408422718462 OK ( 6.92 sec) wfn_mix_loc-0.inp -17.18852591875699 OK ( 4.51 sec) wfn_mix_loc-1.inp -16.86459883779067 OK ( 2.66 sec) wfn_mix_loc_mark-0.inp -17.18852591875699 OK ( 5.01 sec) wfn_mix_loc_mark-1.inp -16.75084004876553 OK ( 2.19 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 4.78 sec) H2O-delta-01.inp -16.81088193410585 OK ( 8.99 sec) H2O-delta-02.inp -17.17819891050733 OK ( 4.47 sec) H2O-delta-03.inp -16.81088185881393 OK ( 9.52 sec) H2O-delta-04.inp -17.17819854564469 OK ( 4.18 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 4.80 sec) H2O_added_mos_emd.inp -17.16616425765393 OK ( 2.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-rtp-3 (36 of 217) done in 70.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-ot C2H4-init.inp -12.67942274233262 OK ( 0.48 sec) C2H4.inp -13.40449179372097 OK ( 1.68 sec) He2_ddapc_constraint.inp -5.12409717641065 OK ( 1.95 sec) He2_ddapc_constraint-2.inp -45.93921763024901 OK ( 2.09 sec) He2_ddapc_constraint-3.inp -6.83736408142976 OK ( 2.44 sec) He2_none.inp -5.14307655580282 OK ( 0.89 sec) He2_none_full_all.inp -5.14633419449010 OK ( 2.11 sec) He2_none_full_single.inp -5.14635296460516 OK ( 1.96 sec) He2_none_full_inverse.inp -5.14635321434911 OK ( 2.21 sec) He2_lumos.inp - OK ( 5.32 sec) H2O-geo-ot-evals.inp -16.79779859561385 OK ( 1.23 sec) H2O-geo-ot-mols.inp -33.56384349081978 OK ( 2.12 sec) H2O-geo-ot-pdos.inp -17.11010057083335 OK ( 3.64 sec) H2O-geo-pdos.inp -17.11090886162136 OK ( 2.91 sec) H2O-geo-pdos_comp.inp -17.11090886166302 OK ( 4.04 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083337 OK ( 4.79 sec) H2O-geo-pdos_comp_list.inp -17.11090886166302 OK ( 4.28 sec) H2O-geo-ot-lumo-all.inp -17.08951226957505 OK ( 3.78 sec) sic_ddapc_rt.inp -13.49756230181924 OK ( 1.01 sec) He2_ddapc_constraint-4.inp -5.11306984458360 OK ( 1.96 sec) H2-BECKE-MD.inp -1.22343353229853 OK ( 7.35 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115981 OK ( 4.33 sec) sic_energy.inp -16.68885651350374 OK ( 0.45 sec) C2H4-elf.inp -13.40989428665442 OK ( 1.21 sec) He_a_xyz.inp -2.79892971636464 OK ( 0.18 sec) He_a_xz.inp -2.79892418663782 OK ( 0.27 sec) He_a_yz.inp -2.79892418663782 OK ( 0.18 sec) He_a_xy.inp -2.79892418663782 OK ( 0.18 sec) He_a_x.inp -2.79893091482718 OK ( 0.29 sec) He_a_y.inp -2.79893091482718 OK ( 0.22 sec) He_a_z.inp -2.79893091482718 OK ( 0.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-ot (33 of 217) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-gpw-6-2 (48 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QMMM/QS/regtest-1 (47 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-gpw-3 H+.inp 0.01842623370778 OK ( 0.68 sec) H+.TI.inp 0.01842623370778 OK ( 0.69 sec) He2H-.inp -0.64219584509871 OK ( 0.48 sec) H+-bloechl.inp 0.01842328533394 OK ( 0.38 sec) He2H-bloechl-md.inp -0.53855807719789 OK ( 0.77 sec) He2H-bloechl.inp -0.33998448719887 OK ( 0.48 sec) H2O-bloechl.inp -17.15579833538238 OK ( 2.42 sec) H2O-bloechl-Spl.inp -17.15578542659981 OK ( 2.52 sec) H2O-bloechl-restraint.inp -17.14839328275587 OK ( 2.83 sec) CN.inp 0.751382 OK ( 0.48 sec) rsgrid-dist-1.inp -1.71460240870923 OK ( 2.00 sec) 2H2O_bsse.inp -0.000221 OK ( 1.34 sec) 2H2O_bsse_r.inp -0.000221 OK ( 0.98 sec) 3H2O_bsse.inp -1.271091 OK ( 2.74 sec) 3H2O_bsse_multi_LIST.inp -1.271091 OK ( 2.91 sec) OH-H2O-bsse.inp -0.112213 OK ( 6.41 sec) H2O-langevin-1.inp -17.14549194477159 OK ( 1.15 sec) H2O-langevin-2.inp -17.14566019283182 OK ( 0.71 sec) H2O-ref-1.inp -17.14023455321826 OK ( 0.88 sec) H2O-ref-2.inp -17.14023455852143 OK ( 0.62 sec) H2O-ata.inp -17.14619644954590 OK ( 0.84 sec) CN-lowdin.inp 1.000000 OK ( 0.52 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 ( 2.59 sec) H+solv1.inp -0.10460403923644 OK ( 1.83 sec) H2O-solv.inp -14.76967241572262 OK ( 2.21 sec) H2O-solv2.inp -14.76967241572263 OK ( 2.01 sec) H2O-xc_none.inp -13.34544335665428 OK ( 1.54 sec) dynamics.inp -15.53408184173144 OK ( 0.33 sec) CH3OH.inp - OK ( 0.58 sec) rsgrid-dist-2.inp -17.15330028497962 OK ( 1.68 sec) rsgrid-dist-3.inp -16.47649111001154 OK ( 1.95 sec) dynamics-2.inp -17.19699427513456 OK ( 1.79 sec) ghost_overlap.inp -17.10554013166118 OK ( 1.53 sec) ghost_overlap_vdw.inp -17.10561530236848 OK ( 1.48 sec) NO2-mulliken.inp 1.000000 OK ( 2.26 sec) NO2-lowdin.inp 1.000000 OK ( 2.04 sec) O2-UKS-GPW-relax_multip.inp -31.86509210046758 OK ( 0.81 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069235403 OK ( 5.38 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209571111 OK ( 11.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-gpw-3 (32 of 217) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-12 (49 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.03330689863485 OK ( 5.32 sec) argon06.inp -85.19494678034604 OK ( 2.76 sec) argon07.inp -85.02985035983623 OK ( 6.29 sec) argon08.inp -85.02799062154801 OK ( 5.79 sec) argon09.inp -85.03363749232176 OK ( 3.41 sec) argon10.inp -85.03362446785525 OK ( 3.51 sec) argon11.inp -84.67837136853487 OK ( 6.73 sec) argon12.inp -84.67843111943691 OK ( 8.12 sec) argon13.inp -84.82011354056615 OK ( 4.84 sec) argon14.inp -84.69943317947254 OK ( 3.26 sec) argon-beef.inp -42.46387625350550 OK ( 9.99 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.41 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 1.77 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 5.54 sec) dftd3bj_t4.inp -84.2983390350 OK ( 3.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-dft-vdw-corr-3 (37 of 217) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-lvlshift (50 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732555 OK ( 0.20 sec) ch2o-2.inp -5.75087368892706 OK ( 0.14 sec) ch2o-3.inp -5.75463060809440 OK ( 0.38 sec) H+.inp 0.23499952947293 OK ( 0.34 sec) ch2o-4.inp -5.75087369849491 OK ( 0.29 sec) ch2o-5.inp -5.75463063389103 OK ( 0.71 sec) ch2o.inp -5.75087391751537 OK ( 0.11 sec) ch2o-r.inp -5.75087391754637 OK ( 0.07 sec) ch2o-p.inp -5.75087391754637 OK ( 0.10 sec) co.inp -5.04980895105760 OK ( 0.06 sec) h2o-1.inp -130.55701160176181 OK ( 1.96 sec) h2o-2.inp -130.54671489579826 OK ( 1.78 sec) h2o-3.inp -130.53135445145844 OK ( 1.96 sec) h2o-4.inp -130.55701245850983 OK ( 2.07 sec) h2o.inp -130.41378131485678 OK ( 0.98 sec) h2o_hb_corr.inp -12.22019537999130 OK ( 1.51 sec) ch2o-ot1.inp -5.75817760657274 OK ( 0.27 sec) ch2o-ot2.inp -5.60300975790435 OK ( 0.17 sec) ch2o-ot3.inp -5.74238713882779 OK ( 0.18 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.19 sec) ch2o-ot6.inp -5.72519022607778 OK ( 0.16 sec) h2o-5.inp -130.55701160176181 OK ( 2.19 sec) test-lsd.inp -5.75878702495213 OK ( 0.65 sec) fa_atprop.inp -5.75463073188987 OK ( 0.28 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.11 sec) h2o_atprop.inp -130.55609410509896 OK ( 5.70 sec) h2o_md.inp -130.43511524968497 OK ( 4.54 sec) h2o_emd.inp -4.06522754234820 OK ( 2.02 sec) h2o_rtp.inp -4.06552855730937 OK ( 0.71 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 2.38 sec) h2o_hb_corr_1.inp -12.22019537999130 OK ( 1.20 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 1.37 sec) h2o_disp1.inp -130.41378131485678 OK ( 1.29 sec) h2o_disp2.inp -130.75835613183952 OK ( 1.29 sec) h2o_disp3.inp -130.76542984866674 OK ( 6.34 sec) h2o-6.inp -131.25337252595830 OK ( 5.28 sec) h2o-7.inp -131.26536755535372 OK ( 7.57 sec) h2o-atprop1.inp -130.77763634859863 OK ( 8.11 sec) h2o-atprop2.inp -131.68099551186120 OK ( 8.05 sec) h2o-atprop3.inp -131.33465894321779 OK ( 5.04 sec) c_kp1.inp -13.76936383448729 OK ( 8.11 sec) c_kp2.inp -13.76786043591554 OK ( 6.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/DFTB/regtest-scc (31 of 217) done in 102.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-plus_u (51 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/ATOM/regtest-pseudo C-HF-q4.inp 0.0493498902 OK ( 13.95 sec) H-B3LYP-q1.inp 2.5421535009 OK ( 14.93 sec) O-B97-q6.inp 0.0006817003 OK ( 14.69 sec) O-PBE0-q6.inp 2055.4452257297 OK ( 25.96 sec) O_KG.inp 0.9385716530E-01 OK ( 0.05 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.06 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.31 sec) C_nlcc_3.inp 21.5235623463 OK ( 7.17 sec) C_nlcc_4.inp 1226.0147418667 OK ( 38.79 sec) upf1.inp -5.352864657647 OK ( 1.82 sec) upf2.inp -5.363886120382 OK ( 1.28 sec) ecp1.inp -5.362932801635 OK ( 0.06 sec) ecp2.inp -5.362932801635 OK ( 0.07 sec) ecp3.inp -14.882766372377 OK ( 0.09 sec) C_basis1.inp -37.747721651890 OK ( 0.22 sec) C_basis2.inp -37.728835366125 OK ( 0.06 sec) C_basis3.inp -13.923782735900 OK ( 0.26 sec) C_grb.inp -5.360945665362 OK ( 0.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/ATOM/regtest-pseudo (30 of 217) done in 124.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-embed (52 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543667 OK ( 0.51 sec) geo_opt_cg_2pnt.inp -35.282422123859760 OK ( 0.56 sec) geo_opt_cg_fit.inp -35.282422125840014 OK ( 0.76 sec) geo_opt_cg_gold.inp -35.282422125930864 OK ( 0.85 sec) geo_opt_lbfgs.inp -35.282422125160878 OK ( 0.24 sec) cell_opt_direct_bfgs.inp -35.644084205321462 OK ( 0.72 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340761 OK ( 0.81 sec) cell_opt_direct_cg_gold.inp -35.644084195146789 OK ( 2.14 sec) cell_opt_direct_lbfgs.inp -35.644084204216590 OK ( 0.54 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653699 OK ( 2.31 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084152061922 OK ( 1.43 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203936778 OK ( 3.24 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084194542231 OK ( 2.44 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084189979523 OK ( 1.01 sec) cs_geo_opt_bfgs.inp -34.165775691655007 OK ( 0.53 sec) cs_geo_opt_cg_2pnt.inp -34.165775860242164 OK ( 0.42 sec) cs_geo_opt_cg_fit.inp -34.165775838192211 OK ( 1.18 sec) cs_geo_opt_cg_gold.inp -34.165775835825698 OK ( 1.16 sec) cs_geo_opt_lbfgs.inp -34.165775670048276 OK ( 0.20 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233455 OK ( 0.73 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869048999 OK ( 0.71 sec) cs_cell_opt_direct_cg_gold.inp -34.187395868578761 OK ( 1.50 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212178 OK ( 0.28 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767890 OK ( 1.17 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395718587453 OK ( 0.90 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859438787 OK ( 1.93 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395867333507 OK ( 1.48 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395839519716 OK ( 1.12 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266668 OK ( 0.46 sec) cell_sym_cubic.inp -129.122479141219912 OK ( 2.36 sec) cell_sym_hexagonal.inp -129.052065336667425 OK ( 2.95 sec) cell_sym_monoclinic.inp -129.286370358635651 OK ( 2.52 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702766027 OK ( 2.43 sec) cell_sym_none.inp -129.286370293423886 OK ( 2.56 sec) cell_sym_orthorhombic.inp -129.286369452982200 OK ( 2.27 sec) cell_sym_rhombohedral.inp -129.034371050823694 OK ( 1.85 sec) cell_sym_tetragonal_ab.inp -129.236924463539879 OK ( 1.81 sec) cell_sym_tetragonal_ac.inp -129.221951282853752 OK ( 2.38 sec) cell_sym_tetragonal_bc.inp -129.123186086826507 OK ( 2.26 sec) cell_sym_tetragonal.inp -129.236924450130630 OK ( 2.12 sec) cell_sym_triclinic.inp -129.286370310096743 OK ( 2.59 sec) cell_opt_constraint_none.inp -1210.562919201995783 OK ( 1.36 sec) cell_opt_constraint_xy.inp -1210.460826328514941 OK ( 1.33 sec) cell_opt_constraint_z.inp -1210.524637046944918 OK ( 1.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-opt (38 of 217) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-ps-implicit-1-3 (53 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104414316 OK ( 12.31 sec) H2-block-02.inp -5.92585104414315 OK ( 11.00 sec) H2-block-03.inp -5.92585104414316 OK ( 11.12 sec) H2-block-04.inp -5.92585104414315 OK ( 11.70 sec) H2-block-05.inp -6.05772455347402 OK ( 2.92 sec) H2-block-06.inp -5.79943194406138 OK ( 21.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-hfx-block (39 of 217) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-admm-4 (54 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886944 OK ( 19.46 sec) H2O_mixed_periodic_planar.inp -17.23057683721552 OK ( 22.34 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192665 OK ( 13.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-ps-implicit-2-2 (46 of 217) done in 58.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.604250E+00 OK ( 2.38 sec) H2O_tddfpt-t-1.inp 0.300284E+00 OK ( 3.51 sec) NO_tddfpt-s-1.inp 0.399639E+00 OK ( 8.16 sec) NO_tddfpt-t-1.inp 0.375297E+00 OK ( 8.54 sec) H2O_tddfpt-s-2.inp 0.547986E+00 OK ( 2.33 sec) H2O_tddfpt-t-2.inp 0.548674E+00 OK ( 2.89 sec) NO_tddfpt-t-2.inp 0.409701E+00 OK ( 8.79 sec) H2O_tddfpt-s-3.inp 0.549866E+00 OK ( 2.02 sec) H2O_tddfpt-t-3.inp 0.588369E+00 OK ( 2.92 sec) NO_tddfpt-s-3.inp 0.504784E+00 OK ( 7.08 sec) NO_tddfpt-t-3.inp 0.443382E+00 OK ( 7.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-tddfpt (44 of 217) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-gw-ic-model (56 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/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 ( 0.03 sec) 1Ne_PBE.inp -128.831202892088 OK ( 0.02 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.03 sec) 1Ne_PBE0.inp -128.836041444427 OK ( 0.02 sec) 1Ne_PBEsol0.inp -128.596981446280 OK ( 0.02 sec) 1H2_PBE.inp -1.15888443194966 OK ( 12.16 sec) 3H2_PBE.inp -0.79527067237464 OK ( 20.47 sec) 1H2_PBEsol.inp -1.14060061541862 OK ( 12.49 sec) 3H2_PBEsol.inp -0.77570074529717 OK ( 20.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-xc (42 of 217) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-almo-md (57 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/ATOM/regtest-1 (55 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055451 OK ( 3.90 sec) H2O-ls-emd-ewindow.inp 0.05293807927656 OK ( 2.44 sec) H2O-ls-emd-ngs.inp -17.02550719537104 OK ( 1.12 sec) H2O-ls-rtp-bch.inp -17.08907706661390 OK ( 1.33 sec) H2O-ls-rtp.inp -17.08907732640687 OK ( 2.06 sec) H2O-ls-rtp-scf-restart.inp -17.08907732640687 OK ( 0.65 sec) H2O-ls-emd-scf-restart.inp -17.08906866055451 OK ( 0.87 sec) H2O-ls-emd-mcweeny.inp -17.08906866055456 OK ( 2.79 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336031 OK ( 1.01 sec) emd-KG.inp -18.11820168793887 OK ( 1.73 sec) H2plus-ls-rtp.inp -0.52809706445746 OK ( 1.63 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 1.61 sec) H2O-ls-emd-mixing.inp -17.08894042535967 OK ( 5.55 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556817139 OK ( 52.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-ls-rtp (40 of 217) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-pao-1 (58 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964072630 OK ( 10.85 sec) CH3-PBE0.inp -7.36936246289279 OK ( 7.32 sec) CH3-PBE0_TC.inp -7.35880126708422 OK ( 21.97 sec) CH4-HSE06.inp -8.07752172778432 OK ( 7.23 sec) CH4-PBE0.inp -8.07859057522423 OK ( 6.00 sec) CH4-PBE0_TC.inp -8.06493647353949 OK ( 14.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-hfx-wfn-fitting (43 of 217) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-ri-mp2 (59 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581146 OK ( 4.03 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251469095 OK ( 2.65 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833454131 OK ( 2.30 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251473407 OK ( 5.62 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581145 OK ( 3.15 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833454520 OK ( 5.00 sec) H2O-tpssx_libxc.inp -33.88300963207325 OK ( 1.93 sec) diamond_br89_libxc_uks.inp -11.06581614935769 OK ( 27.42 sec) diamond_br89_libxc.inp -11.06581614935769 OK ( 14.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-libxc (45 of 217) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-almo-2 (60 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205271808 OK ( 0.33 sec) H2O-qmmm-gauss-1.inp -16.70851092183909 OK ( 4.18 sec) H2O-qmmm-gauss-2.inp -16.86188849951898 OK ( 0.57 sec) H2O-qmmm-gauss-3.inp -16.83342020737359 OK ( 0.81 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 1.57 sec) H2O-qmmm-gauss-5.inp -16.86188849951898 OK ( 0.89 sec) H2O-qmmm-gauss-6.inp -16.78375982392696 OK ( 0.51 sec) H2O-qmmm-gauss-7.inp -16.89896479547880 OK ( 0.62 sec) H2O-qmmm-gauss-8.inp -16.87501328402680 OK ( 0.60 sec) H2O-qmmm-gauss-9.inp -16.69361998788066 OK ( 0.51 sec) H2O-qmmm-gauss-10.inp -16.76034008277382 OK ( 0.43 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 0.99 sec) H2O-qmmm-gauss-12.inp -16.85836829399452 OK ( 0.52 sec) H2O-qmmm-gauss-13.inp -16.67363982385441 OK ( 1.35 sec) H2O-qmmm-none-1.inp -16.8984814277 OK ( 1.03 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 2.85 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 0.62 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 1.34 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 1.31 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 2.61 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 2.33 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414134168 OK ( 12.27 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620359774 OK ( 17.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QMMM/QS/regtest-1 (47 of 217) done in 61.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249490 OK ( 12.90 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698964 OK ( 12.30 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272537 OK ( 12.38 sec) si8_noort_broy_wc_direct_ene.inp 555.1772189472 OK ( 12.47 sec) si8_lsd_broy_stm.inp -30.92831595105482 OK ( 4.47 sec) si8_lsd_broy_wc_ene.inp 1440.4657846347 OK ( 3.92 sec) si8_lsd_broy_wc.inp 2032.3804964416 OK ( 3.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-gpw-6-2 (48 of 217) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-nonortho (61 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 1.17 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 1.05 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.06 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.08 sec) water_massive.inp -0.643671130284E+01 OK ( 0.85 sec) water_3_dist_startC.inp -0.145189973904E-03 OK ( 1.37 sec) acn-3.inp - OK ( 0.86 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.14 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.08 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.13 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.08 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 0.48 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.30 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 0.55 sec) test_pair.inp -0.138093943980071 OK ( 0.04 sec) test_ub1.inp 3.217393655177664 OK ( 0.01 sec) test_ub2.inp 2.580760859555949 OK ( 0.01 sec) mfi.inp 0.433855168086E+00 OK ( 0.73 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 1.07 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 1.08 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 0.99 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.10 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.10 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.28 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.34 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 1.06 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 1.16 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 1.37 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 1.39 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 1.42 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 1.58 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 1.44 sec) water_3_dist_2_restr.inp 0.705966204146E-03 OK ( 0.97 sec) interface.inp -0.582242994901E+00 OK ( 0.09 sec) interface-2.inp - OK ( 0.07 sec) mfi_geo.inp 0.1229559807 OK ( 0.56 sec) mfi_geo2.inp 0.0119785072 OK ( 1.01 sec) mfi_geo3.inp 0.0000039863 OK ( 1.60 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.71 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.67 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.64 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.62 sec) argon_opt_cell.inp -0.1961398026 OK ( 6.61 sec) argon_opt_cell_ks.inp -0.1951728021 OK ( 5.25 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 0.70 sec) Si_tersoff.inp -4.9278652447 OK ( 1.97 sec) nptf_ortho.inp -0.168009364660E+01 OK ( 0.41 sec) nptf_ortho_screen.inp -0.168087079523E+01 OK ( 0.42 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.08 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.08 sec) ch4legendre.inp 0.000337730329915 OK ( 0.01 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-12 (49 of 217) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-gapw-4 (62 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QMMM/SE/regtest (63 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.664207876421E+03 OK ( 77.18 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 17.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QMMM/SE/regtest-force-mixing (41 of 217) done in 97.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-7-2 (64 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388133894 OK ( 1.72 sec) H2O-rks-otcg.inp 0.00810424613386 OK ( 2.08 sec) H2O-uks-diag.inp 0.00708260994890 OK ( 2.11 sec) H2O-uks-otcg.inp 0.00708256762977 OK ( 3.12 sec) H2O-rks-diag-mulliken.inp 0.04016461184323 OK ( 1.63 sec) H2O-rks-otcg-mulliken.inp 0.04016161497196 OK ( 2.40 sec) H2O-uks-diag-mulliken.inp 0.04340477284228 OK ( 1.80 sec) H2O-uks-otcg-mulliken.inp 0.04340807278406 OK ( 2.83 sec) H2O-rks-diag-lowdin.inp 0.03063888608549 OK ( 0.70 sec) H2O-rks-otcg-lowdin.inp 0.03063889566710 OK ( 0.26 sec) H2O-uks-diag-lowdin.inp 0.03279091877786 OK ( 1.22 sec) H2O-uks-otcg-lowdin.inp 0.03279099850866 OK ( 1.27 sec) H2O-rks-u_ramping.inp 0.04016157924870 OK ( 5.40 sec) H2O-uks-u_ramping.inp 0.04016672579416 OK ( 8.89 sec) H2O-rks-u_ramping_reset.inp 0.04016030389733 OK ( 7.11 sec) H2O-uks-u_ramping_reset.inp 0.04016518528835 OK ( 11.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-plus_u (51 of 217) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-nmr-uks-1 (65 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109222237 OK ( 7.85 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 8.62 sec) c2h2-gpw-off.inp -12.47387109222237 OK ( 8.85 sec) c2h2-gpw-off.inp 0.261219 OK ( 9.12 sec) c2h2-gpw-reduce.inp -12.47387109222237 OK ( 8.77 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 8.36 sec) c2h2-gpw-restore.inp -12.47387109222237 OK ( 8.59 sec) c2h2-gpw-restore.inp 0.261219 OK ( 7.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-lvlshift (50 of 217) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-hfx-periodic (66 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/ATOM/regtest-1 Ac.inp -24338.791030114222 OK ( 0.21 sec) Ag.inp -5315.691187428883 OK ( 0.65 sec) Al.inp -242.815232497790 OK ( 0.32 sec) Am.inp -30427.792798441955 OK ( 0.62 sec) Ar.inp -526.694446799816 OK ( 0.33 sec) As.inp -2260.822276847683 OK ( 0.36 sec) At.inp -21838.167125322878 OK ( 0.08 sec) Au.inp -19017.203789898333 OK ( 0.17 sec) Ba.inp -8135.267022793157 OK ( 0.10 sec) Be.inp -12.028666750855 OK ( 0.04 sec) Bi.inp -21538.492056252431 OK ( 0.65 sec) B.inp -24.642996122822 OK ( 0.39 sec) Bk.inp -29092.102935137082 OK ( 0.26 sec) Br.inp -2573.230344502087 OK ( 0.05 sec) Ca.inp -36.624348718726 OK ( 0.06 sec) Cd.inp -4755.162250522524 OK ( 0.03 sec) Ce.inp -7580.953295739643 OK ( 0.12 sec) Cf.inp -32945.088998311257 OK ( 0.12 sec) C.inp -37.800453482379 OK ( 0.25 sec) Cl.inp -12.014421996940 OK ( 0.09 sec) Cm.inp -32145.587504855990 OK ( 0.10 sec) Co.inp -1380.064008932941 OK ( 0.22 sec) Cr.inp -1048.280115347613 OK ( 0.29 sec) Cs.inp -7783.852858867000 OK ( 0.36 sec) Cu.inp -1660.947580362268 OK ( 0.46 sec) Dy.inp -12424.359254432478 OK ( 0.30 sec) Er.inp -13365.376348109859 OK ( 0.28 sec) Es.inp -28975.418149043544 OK ( 0.03 sec) Eu.inp -11038.900942216285 OK ( 0.31 sec) Fe.inp -1269.185907354048 OK ( 0.03 sec) F.inp -24.155930244393 OK ( 0.05 sec) Fm.inp -31274.345815344750 OK ( 0.26 sec) Fr.inp -24256.533496930304 OK ( 0.24 sec) Ga.inp -141.305136524845 OK ( 0.07 sec) Gd.inp -10382.687670791609 OK ( 0.12 sec) Ge.inp -2076.605271023534 OK ( 0.58 sec) He.inp -2.855160426154 OK ( 0.03 sec) Hf.inp -14315.157855084708 OK ( 0.25 sec) Hg.inp -18489.969415112304 OK ( 0.59 sec) H.inp -0.457648648451 OK ( 0.04 sec) Ho.inp -12061.463640656393 OK ( 0.26 sec) I.inp -6277.337937891352 OK ( 0.02 sec) In.inp -5742.002592064543 OK ( 0.39 sec) Ir.inp -16809.392853649279 OK ( 0.47 sec) K.inp -599.894767798058 OK ( 0.02 sec) Kr.inp -1202.238539503375 OK ( 0.13 sec) La.inp -8907.178393448195 OK ( 0.09 sec) Li.inp -7.448964316275 OK ( 0.02 sec) Lr.inp -33560.761446558696 OK ( 0.18 sec) Lu.inp -13847.754838320012 OK ( 0.10 sec) Md.inp -32034.920390459105 OK ( 0.15 sec) Mg.inp -199.838235999814 OK ( 0.02 sec) Mn.inp -1148.426745992360 OK ( 0.23 sec) Mo.inp -7.280764062212 OK ( 0.07 sec) Na.inp -162.164361900051 OK ( 0.47 sec) Nb.inp -3788.706944734602 OK ( 0.11 sec) Nd.inp -9285.360557295489 OK ( 0.32 sec) Ne.inp -128.741292431382 OK ( 0.30 sec) Ni.inp -1507.584369129010 OK ( 0.29 sec) N.inp -54.324392743876 OK ( 0.07 sec) No.inp -32781.062987846984 OK ( 0.09 sec) Np.inp -26324.227023421914 OK ( 0.08 sec) O.inp -74.916452218172 OK ( 0.06 sec) Os.inp -16293.593739778897 OK ( 0.20 sec) Pa.inp -25009.637645804323 OK ( 0.19 sec) Pb.inp -19523.620036653512 OK ( 0.35 sec) Pd.inp -4937.941493761943 OK ( 0.40 sec) P.inp -341.025422074612 OK ( 0.54 sec) Pm.inp -9651.249736044898 OK ( 0.35 sec) Po.inp -20670.502303047459 OK ( 0.20 sec) Pr.inp -8895.969300207913 OK ( 0.18 sec) Pt.inp -16995.855824396469 OK ( 0.22 sec) Pu.inp -27028.459891878825 OK ( 0.52 sec) Ra.inp -14723.104398983782 OK ( 0.13 sec) Rb.inp -2936.319637163677 OK ( 0.51 sec) Re.inp -15779.783125021457 OK ( 0.11 sec) Rh.inp -4682.991529519689 OK ( 0.16 sec) Rn.inp -21819.776384259421 OK ( 0.35 sec) Ru.inp -4438.882360361472 OK ( 0.22 sec) Sb.inp -6310.230407621428 OK ( 0.18 sec) Sc.inp -758.665287388329 OK ( 0.17 sec) Se.inp -2401.120959563852 OK ( 0.28 sec) Si.inp -289.360567005380 OK ( 0.22 sec) S.inp -398.093297681923 OK ( 0.25 sec) Sm.inp -10038.122558654795 OK ( 0.43 sec) Sn.inp -6019.814831869644 OK ( 0.23 sec) Sr.inp -3129.388218546489 OK ( 0.19 sec) Ta.inp -14795.474901677360 OK ( 0.29 sec) Tb.inp -11229.649115708395 OK ( 0.21 sec) Tc.inp -4206.714144398915 OK ( 0.17 sec) Te.inp -6614.277191170448 OK ( 0.30 sec) Th.inp -24362.665311389992 OK ( 0.40 sec) Ti.inp -849.069869775771 OK ( 0.30 sec) Tl.inp -18964.980392422709 OK ( 0.11 sec) Tm.inp -12943.673231341301 OK ( 0.45 sec) U.inp -25598.130377186062 OK ( 0.46 sec) V.inp -941.660675122608 OK ( 0.11 sec) W.inp -15283.018032218406 OK ( 0.31 sec) Xe.inp -5307.534782330830 OK ( 0.09 sec) Yb.inp -13395.794054369231 OK ( 0.15 sec) Y.inp -3333.557345854174 OK ( 0.09 sec) Zn.inp -1699.535304184782 OK ( 0.05 sec) Zr.inp -3536.662607697580 OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/ATOM/regtest-1 (55 of 217) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-hybrid-4 (67 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525916 OK ( 4.83 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448824591 OK ( 3.83 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205540834 OK ( 3.77 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448824590 OK ( 3.92 sec) MD-1.inp -8.09070010110264 OK ( 14.57 sec) MD-2_OT.inp -8.08815690727265 OK ( 13.93 sec) MD-2_no_OT.inp -8.08817594712134 OK ( 13.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-admm-4 (54 of 217) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-gapw (68 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845206653805 OK ( 10.08 sec) almo-md-full-x-then-scf.inp -136.986095053499270 OK ( 15.29 sec) almo-md-no-aspc.inp -136.473484271103132 OK ( 5.25 sec) xalmo-scf-md.inp -136.705599282831741 OK ( 10.51 sec) almo-md.inp -136.622582483465862 OK ( 6.17 sec) almo-md-wannier.inp -136.473478972490170 OK ( 3.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-almo-md (57 of 217) done in 53.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966911983 OK ( 1.05 sec) H2_pao_exp.inp -1.160920889690757 OK ( 8.99 sec) H2_pao_fock.inp -1.160920879101339 OK ( 7.95 sec) H2_pao_rotinv.inp -1.160920882471502 OK ( 2.88 sec) H2_pao_gth.inp -1.160920853944449 OK ( 5.15 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 4.12 sec) H2_pao_exp_checkgrad.inp - OK ( 1.43 sec) H2_pao_fock_checkgrad.inp - OK ( 2.40 sec) H2_pao_rotinv_checkgrad.inp - OK ( 1.84 sec) H2_pao_gth_checkgrad.inp - OK ( 4.82 sec) H2_pao_fock_checkforces.inp - OK ( 3.49 sec) H2_pao_rotinv_checkforces.inp - OK ( 3.31 sec) H2O_hybrid_ML.inp -17.187378917474302 OK ( 1.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-pao-1 (58 of 217) done in 52.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012413 OK ( 16.14 sec) Ar_mixed_planar.inp -21.07446762463986 OK ( 14.21 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739782 OK ( 2.30 sec) Ar_spatial_dep_dielec.inp -33.08869360710991 OK ( 8.87 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132566 OK ( 30.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-ps-implicit-1-3 (53 of 217) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/SE/regtest-2-2 (71 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-ot-1 (70 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-nmr-6 (69 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.40 OK ( 31.30 sec) IC_wavefunction_update.inp -2.50 OK ( 28.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-gw-ic-model (56 of 217) done in 61.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-nonortho graphite.inp -0.192814784463E+02 OK ( 1.11 sec) graphite2.inp -0.192700098936E+02 OK ( 1.19 sec) graphite3.inp -0.192814784446E+02 OK ( 1.11 sec) graphite-stm.inp - OK ( 8.73 sec) graphite-lumo.inp -15.517030 OK ( 2.47 sec) graph_b111.inp 2.15955388E+01 OK ( 12.71 sec) graph_b111_gapw.inp 1.70661153E+01 OK ( 19.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-nonortho (61 of 217) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-ps-implicit-1-1 (73 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-gapw-1 (72 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420373 OK ( 0.17 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482420359 OK ( 0.15 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549266 OK ( 0.33 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310740 OK ( 0.30 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672444 OK ( 0.32 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547742023 OK ( 0.36 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333584 OK ( 0.46 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839765 OK ( 0.34 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699365 OK ( 0.43 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934920 OK ( 0.52 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535907 OK ( 0.29 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410261 OK ( 0.28 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843913 OK ( 0.36 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997892 OK ( 0.38 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055678 OK ( 0.38 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735452 OK ( 0.40 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106204 OK ( 0.64 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522688 OK ( 0.47 sec) UO2-switch2binary_restart-1.inp -77.426302152735019 OK ( 0.39 sec) UO2-switch2binary_restart-2.inp -77.379440574248122 OK ( 0.42 sec) UO2-switch2binary_restart-3.inp -77.372160495540001 OK ( 0.39 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184095763635 OK ( 0.65 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600911559372 OK ( 0.43 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969662520625 OK ( 0.65 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440297889293419 OK ( 0.92 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246617098 OK ( 1.02 sec) UO2-2x2x2-genpot_units.inp -77.461096432231287 OK ( 0.43 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232624 OK ( 0.26 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309685 OK ( 0.49 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722387 OK ( 0.39 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219568 OK ( 0.69 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455289 OK ( 0.30 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101376 OK ( 0.48 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618056 OK ( 0.46 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020460178 OK ( 0.68 sec) UO2-2x2x2-cascade-1.inp -77.223324647988463 OK ( 2.93 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455289 OK ( 0.27 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043114979 OK ( 0.38 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089766 OK ( 0.26 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549266 OK ( 0.26 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266449 OK ( 0.34 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972937 OK ( 0.31 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232681 OK ( 0.31 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377169 OK ( 0.43 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543743 OK ( 0.32 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549252 OK ( 0.27 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915152 OK ( 0.31 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499217 OK ( 0.26 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070722 OK ( 0.33 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774068136 OK ( 0.23 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070893 OK ( 0.22 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827845327 OK ( 0.62 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827851182 OK ( 0.19 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827855104 OK ( 0.18 sec) UO2-4x4x4-fixd.inp -619.588154772230610 OK ( 0.80 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 1.17 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 1.31 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 1.62 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 0.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-7-2 (64 of 217) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-pao-4 (74 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-gapw-4 CO.inp -111.98853660284723 OK ( 0.78 sec) CO_xastpxfh.inp -92.34078808086117 OK ( 1.75 sec) CO_xastpxfh_locall.inp -92.76703520816108 OK ( 2.60 sec) CO_xastpxfh_150Ry.inp -92.84739365620379 OK ( 3.95 sec) CO_xastpxfh_pdos.inp -92.34078808086294 OK ( 2.32 sec) H2O_gpw.inp -17.10774257571066 OK ( 2.77 sec) Ne-BP.inp -128.04346037104060 OK ( 2.30 sec) H2O_gpw_full_gapw.inp -17.10774257571048 OK ( 2.86 sec) H2O_Onopaw.inp -17.10774257571052 OK ( 2.76 sec) H2O_allnopaw.inp -16.14000416614199 OK ( 12.47 sec) H2O_Hnopaw_pp.inp -14.67461511721824 OK ( 0.37 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 1.50 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 1.63 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 1.43 sec) H2O_Onopaw_gop.inp -17.10699808931049 OK ( 2.21 sec) Fe.inp -1169.32261586004415 OK ( 0.75 sec) H2O_constant_extpot_GAPW.inp -17.15693243216041 OK ( 2.87 sec) H2O_uniform_efield_GAPW.inp -17.15696477358602 OK ( 4.93 sec) O2_xas_beta_spin.inp -20.79715367779690 OK ( 5.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-gapw-4 (62 of 217) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-pod (75 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.45 sec) mol.inp -0.713831957463E+02 OK ( 19.32 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.13 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.21 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.04 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.04 sec) water_3_fdbg.inp -348.94150458005089 OK ( 0.84 sec) water_3_fdbg_inv.inp -352.12828908277044 OK ( 0.99 sec) water_3_full.inp -12.8190719912 OK ( 0.75 sec) water_3_full_num.inp -12.8190719693 OK ( 0.64 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 2.63 sec) water_3_walls.inp -0.127764135533E+02 OK ( 2.38 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 2.39 sec) zwitt.inp -0.336338875787E+02 OK ( 2.84 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 7.10 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 7.34 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 7.33 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 8.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QMMM/SE/regtest (63 of 217) done in 69.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681177E+03 OK ( 4.18 sec) O2-UKS-NMR-2.inp 0.681851E+03 OK ( 4.79 sec) O2-UKS-NMR-3.inp 0.681173E+03 OK ( 4.29 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 2.28 sec) O2-UKS-NMR-5.inp 0.681804E+03 OK ( 4.93 sec) O2-UKS-NMR-6.inp 0.681849E+03 OK ( 4.47 sec) O2-UKS-NMR-7.inp 0.681071E+03 OK ( 4.20 sec) O2-UKS-NMR-8.inp 0.681793E+03 OK ( 4.53 sec) O2-UKS-NMR-9.inp 0.681219E+03 OK ( 4.46 sec) O2-UKS-NMR-10.inp 0.681055E+03 OK ( 4.94 sec) O2-UKS-NMR-11.inp 0.681796E+03 OK ( 4.82 sec) O2-UKS-NMR-12.inp 0.680232E+03 OK ( 4.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-nmr-uks-1 (65 of 217) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-5 (76 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649992146 OK ( 3.20 sec) almo-no-deloc.inp -137.557304848837816 OK ( 2.63 sec) s-almo-no-deloc.inp -376.101195076451972 OK ( 5.09 sec) FH-chain.inp -98.108319996671980 OK ( 3.98 sec) ion-pair.inp -115.006279649265181 OK ( 33.81 sec) LiF.inp -127.539319485646104 OK ( 9.17 sec) zero-electron-frag.inp -98.728605260047175 OK ( 6.69 sec) matrix-iterate.inp -127.379124535900800 OK ( 11.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-almo-2 (60 of 217) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-nmr-1 (77 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504501111 OK ( 2.54 sec) H2O-trunc-auto.inp -75.99943504501113 OK ( 2.74 sec) H2O-coul-0.inp -76.02314790926961 OK ( 1.79 sec) H2O-trunc-auto-md.inp -0.752385976692E+02 OK ( 4.46 sec) CH3-trunc-auto.inp -39.13005530686195 OK ( 3.12 sec) CH3-trunc-1.inp -39.36116309834623 OK ( 3.75 sec) CH3-trunc-auto-md.inp -0.387264302094E+02 OK ( 6.52 sec) CH3-coul-0.inp -39.39910229689058 OK ( 3.43 sec) h2o-respa.inp -76.02310918726116 OK ( 16.84 sec) h2o-respa_restart.inp -76.02267217092374 OK ( 10.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-hfx-periodic (66 of 217) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-almo-1 (79 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-ot-2 (78 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414224 OK ( 0.58 sec) H2O-gapw-all.inp -75.88129901176875 OK ( 0.82 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.41 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.32 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.32 sec) H2O-gapwxc-gth.inp -17.16421780562204 OK ( 1.22 sec) H2S-gapw.inp -11.26886317833895 OK ( 0.52 sec) HF_gapw_all_LB.inp -98.78814781392423 OK ( 0.67 sec) OF_gapw_all_lsd_LB.inp -174.10093735008655 OK ( 1.95 sec) H-gapw-all.inp -0.49303180665610 OK ( 0.39 sec) He2-all.inp -5.00398521082516 OK ( 0.75 sec) He2-all-md.inp -5.02915069972337 OK ( 3.00 sec) H2O-gapw-gth-pvh.inp -17.16034506414223 OK ( 0.65 sec) H2O-gapw-all_noortho.inp -75.88145710711667 OK ( 1.32 sec) H2O-gapw-all_localize_noortho.inp 7.0317611595 OK ( 0.54 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 0.54 sec) Be_GAPW.inp -14.78558413889574 OK ( 0.40 sec) Na_atom.inp -154.80563563672968 OK ( 3.31 sec) h2o_dist.inp -17.10541211310301 OK ( 1.96 sec) H2S-gapw-gop.inp -11.25667348915699 OK ( 1.45 sec) H2S-gapw-ot.inp -11.03318649902714 OK ( 0.66 sec) H2S-gapw-gop-ot.inp -11.25777225793822 OK ( 1.82 sec) xrd.inp - OK ( 1.15 sec) HF_gapw_TPSS.inp -100.48458714804089 OK ( 16.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-gapw (68 of 217) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-1-4 (80 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488247355 OK ( 1.89 sec) ZrF2-PM6.inp -986.05934590954735 OK ( 0.45 sec) Hg_cat.inp -17.60873200000000 OK ( 0.06 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 ( 0.02 sec) Fe2.inp -841.18110698087821 OK ( 0.17 sec) FeC.inp -545.05816363206441 OK ( 0.10 sec) FeH_1cat.inp -427.83088810217509 OK ( 0.19 sec) FeH_7cat.inp -144.32569270051397 OK ( 0.17 sec) FeH_8cat.inp -46.77363824958217 OK ( 0.11 sec) FeH_9cat.inp 11798.83943644446845 OK ( 0.03 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968348491 OK ( 1.92 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488247992 OK ( 2.05 sec) CH3Cl2.inp -675.24590158166961 OK ( 0.91 sec) c2h5cl.inp -567.95662868872853 OK ( 8.33 sec) sio2.inp -655.26147156431978 OK ( 2.71 sec) stp1.inp -1789.84713338782490 OK ( 0.16 sec) stp2.inp -1866.80999960501640 OK ( 0.26 sec) stp3.inp -1830.57737362865487 OK ( 0.39 sec) stp4.inp -1855.59205973407279 OK ( 0.14 sec) stp6.inp -1789.84713338782490 OK ( 0.15 sec) scan_zn_1w_cp2k.inp -282.31129947389445 OK ( 1.42 sec) zn_1w_debug.inp -329.29454943634278 OK ( 7.42 sec) H2O-32.inp -10178.11028409510982 OK ( 4.91 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983702 OK ( 0.28 sec) 2h2o_disp1.inp -649.05174548613707 OK ( 0.23 sec) 2h2o_disp2.inp -649.05174548613707 OK ( 0.31 sec) 2h2o_disp3.inp -649.14047694571354 OK ( 0.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/SE/regtest-2-2 (71 of 217) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/SE/regtest-3-4 (81 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.056222251243572 OK ( 17.93 sec) RI_MP2_H2O_MME.inp -17.054236985397804 OK ( 3.48 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399834375 OK ( 4.39 sec) RI_MP2_CH3.inp -7.285019528816028 OK ( 20.06 sec) opt_basis_O_ext_init.inp -0.09704622675543 OK ( 7.52 sec) opt_basis_O_auto_gen.inp -0.09700204859960 OK ( 9.10 sec) opt_basis_O_num_func.inp -0.09706581425012 OK ( 9.08 sec) RI_MP2_CH3_auto.inp -7.284947608511055 OK ( 21.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-ri-mp2 (59 of 217) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-mp2-3 (82 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-ot-1 H2O.inp -17.13993164015303 OK ( 1.01 sec) H2O-print.inp -17.13993164015303 OK ( 2.03 sec) H2O-OT-1.inp -17.13993288492837 OK ( 1.23 sec) H2O-OT-2.inp -17.13993271168265 OK ( 1.06 sec) H2O-OT-3.inp -17.14010565282614 OK ( 3.95 sec) H2O-OT-4.inp -17.13983663781184 OK ( 0.51 sec) H2O-OT-5.inp -17.14028119979585 OK ( 0.40 sec) H2O-OT-6.inp -17.14023441029538 OK ( 1.71 sec) H2-1.inp -0.81434928939886 OK ( 1.38 sec) H2-2.inp -0.80551808334119 OK ( 1.23 sec) H2-3.inp -0.81893458480537 OK ( 1.45 sec) Ar-14.inp -20.95260103651541 OK ( 0.30 sec) Ar-15.inp -20.94915328744441 OK ( 0.38 sec) Ar-16.inp -20.95260103651541 OK ( 0.35 sec) Ar-17.inp -20.94915310647809 OK ( 0.57 sec) Ar-18.inp -20.95260103651541 OK ( 0.25 sec) Ar-19.inp -20.94915329488926 OK ( 0.29 sec) Ar-20.inp -20.95260103651541 OK ( 0.32 sec) Ar-21.inp -20.94915329581158 OK ( 0.34 sec) H2O-7.inp -16.61131961071498 OK ( 0.35 sec) H2O-8.inp -16.81098264028681 OK ( 1.27 sec) H2O-9.inp -16.81101028499617 OK ( 0.81 sec) H2O-10.inp -16.81101154767016 OK ( 0.77 sec) H2O-OT-ASPC-1.inp -17.13993294716181 OK ( 1.80 sec) H2O-OT-ASPC-2.inp -17.13994191007622 OK ( 1.28 sec) H2O-OT-ASPC-3.inp -17.13994199188305 OK ( 1.91 sec) H2O-OT-ASPC-4.inp -17.13994198373085 OK ( 1.83 sec) H2O-OT-ASPC-5.inp -17.13993068757215 OK ( 1.00 sec) H2O-OT-ASPC-6.inp -17.13941008471566 OK ( 0.91 sec) H2O-bs_input.inp -17.13993294311399 OK ( 0.87 sec) H2O-broyden-1.inp -17.16150836007282 OK ( 2.27 sec) H2O-broyden-2.inp -17.16049547966210 OK ( 2.06 sec) H2O-inverse_up.inp -17.14017488226971 OK ( 1.76 sec) H2O-magnetic.inp 0.00000000 OK ( 0.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-ot-1 (70 of 217) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-sccs-2 (83 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 2.01 sec) CH4-PBE0_TC.inp -7.94392207396093 OK ( 5.06 sec) CH3-PBE0_TC.inp -7.34351803812911 OK ( 5.44 sec) CH3-PBE0_TC_LRC.inp -7.35848767040132 OK ( 10.32 sec) CH4-PBE0_TC_LRC.inp -7.96099821194785 OK ( 7.21 sec) farming-1.inp - OK ( 10.35 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853406 OK ( 1.45 sec) Ne-periodic-shortrange.inp -772.98184640121030 OK ( 9.50 sec) wB97X-V.inp -1.11098988553660 OK ( 3.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-hybrid-4 (67 of 217) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-dm-ls-scf-3 (84 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 1.95 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 1.17 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 2.12 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 1.88 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 1.60 sec) no-gapw-1.inp 0.239535E+04 OK ( 3.79 sec) no-gapw-2.inp 0.134947E+05 OK ( 1.76 sec) no-gapw-3.inp 0.135134E+05 OK ( 2.16 sec) no-gapw-4.inp 0.329470E+03 OK ( 3.42 sec) no-gapw-5.inp 0.163575E+05 OK ( 1.33 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 1.79 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 1.92 sec) no-gapw-1-distributed.inp 0.239542E+04 OK ( 3.59 sec) no-gapw-1-replicated.inp 0.239542E+04 OK ( 3.40 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 1.86 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 1.53 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 1.36 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 1.20 sec) no-gapw-gpw-1.inp 0.162122E+04 OK ( 1.16 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.49 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 2.47 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 2.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-nmr-6 (69 of 217) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-hole-funct (85 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005042 OK ( 5.31 sec) H2_dist_0.9_pao.inp -1.153696829898632 OK ( 5.84 sec) H2_dist_1.2_pao.inp -1.105593015894108 OK ( 5.02 sec) H2_dist_0.9_GP.inp -1.153605590904045 OK ( 0.76 sec) H2_dist_0.9_NN.inp -1.153602373734611 OK ( 2.49 sec) H2_dist_0.9_LAZY.inp -1.153510619353241 OK ( 0.66 sec) H2_GP_pot_checkforces.inp - OK ( 4.22 sec) H2_GP_overlap_checkforces.inp - OK ( 3.79 sec) H2_GP_r12_checkforces.inp - OK ( 4.14 sec) H2_LAZY_checkforces.inp - OK ( 4.01 sec) H2_NN_r12_checkforces.inp - OK ( 5.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-pao-4 (74 of 217) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/MC/regtest (86 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725431870 OK ( 4.96 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726265902 OK ( 6.39 sec) Ar_mixed_cuboidal.inp -21.07447022552327 OK ( 15.70 sec) Ar_mixed_cylindrical.inp -21.07447169544875 OK ( 15.32 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467316 OK ( 1.41 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467315 OK ( 1.70 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550814 OK ( 4.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-ps-implicit-1-1 (73 of 217) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/SE/regtest-3-2 (87 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049549434 OK ( 11.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-sccs-2 (83 of 217) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-bs (88 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-gapw-1 CO.inp -110.24233125204942 OK ( 0.25 sec) CO_xastphh.inp -100.25171072119565 OK ( 0.65 sec) CO_xastphh_r.inp -90.51322995242415 OK ( 1.27 sec) CO_xastpfh.inp -79.09997117400293 OK ( 1.97 sec) CH3SH_xastpfh_overlap.inp -430.51912534155264 OK ( 15.00 sec) CH3SH_xastpfh_list.inp -430.51907934798328 OK ( 4.24 sec) c8_pmix_gapw_all.inp -302.63376739633435 OK ( 6.54 sec) c8_pmix_gapw_all_xashh.inp -297.77088288763355 OK ( 5.28 sec) c8_broy_gapw_all.inp -303.76231051465874 OK ( 1.72 sec) c8_broy_gapw_all_xashh.inp -296.95066303781800 OK ( 13.53 sec) CO_xastpfh_gsot.inp -79.09997113686602 OK ( 2.31 sec) CO_xastpflex.inp -104.77564814885866 OK ( 6.65 sec) CO_xastpflex_c0.3l0.7.inp -96.35064326068373 OK ( 0.79 sec) CO_xastpflex_c0.3.inp -96.24333752602726 OK ( 1.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-gapw-1 (72 of 217) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-dft-filtermat (89 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-embed H2O_H2_pbe.inp -18.324584645471834 OK ( 12.07 sec) H2O_H2_pbe_mp2.inp -18.317851247003365 OK ( 16.52 sec) H2O_H2_pbe_rpa_restart.inp -18.361086670577716 OK ( 6.17 sec) H4_H8_pbe_pbe0_const_pot.inp -3.973429059170451 OK ( 59.60 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711926 OK ( 6.80 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558191 OK ( 6.42 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244876 OK ( 12.59 sec) H2O_H2_pbe_grid.inp -18.324651451135260 OK ( 11.64 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387298 OK ( 6.18 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378215 OK ( 5.54 sec) H_H_given_embed.inp -0.490806789474797 OK ( 1.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-embed (52 of 217) done in 149.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-nmr-4 (90 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 2.21 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 2.09 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 2.51 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 2.25 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 2.11 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 2.60 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 2.21 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 2.09 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 2.49 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 2.44 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 2.33 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 2.48 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 2.12 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 2.25 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 8.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-nmr-1 (77 of 217) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-gpw-7 (91 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-almo-1 almo-x.inp -137.653122944336502 OK ( 2.59 sec) almo-guess.inp -137.653042893416284 OK ( 6.22 sec) almo-scf.inp -137.652214083887628 OK ( 6.24 sec) almo-d.inp -85.963944793476713 OK ( 12.48 sec) almo-fullx.inp -137.653899517584392 OK ( 3.31 sec) almo-fullx-then-scf.inp -137.653043387705907 OK ( 4.61 sec) almo-then-wannier.inp -137.653091046048388 OK ( 3.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-almo-1 (79 of 217) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-pol (92 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668871713 OK ( 6.23 sec) Al2O3.inp -202.455703790513780 OK ( 4.55 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 2.90 sec) Co_complex.inp -134.129933980523674 OK ( 1.76 sec) N3_rp_md.inp -270.165560049588862 OK ( 9.49 sec) N3_dp_md.inp -270.165693708851904 OK ( 9.06 sec) N3_rp_dp_md.inp -270.165612978410365 OK ( 8.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/SE/regtest-3-4 (81 of 217) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-6 (93 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 0.82 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818487 OK ( 4.79 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106187 OK ( 1.79 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 1.50 sec) multipole_dipole.dbg_f_real.inp -0.386351982869721 OK ( 1.36 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345748 OK ( 2.64 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 1.80 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 4.30 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621586 OK ( 3.44 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.43 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.31 sec) multipole_ch_dip.dbg_st.inp 0.0000000140 OK ( 2.10 sec) multipole_ch_dip_qu.dbg_st.inp 0.0000000363 OK ( 1.17 sec) multipole_ch_qu.dbg_st.inp 0.0000000514 OK ( 1.21 sec) multipole_charge.dbg_st.inp 0.0000000017 OK ( 0.20 sec) multipole_dip_qu.dbg_st.inp 0.0000000326 OK ( 1.26 sec) multipole_dipole.dbg_st.inp 0.0000000107 OK ( 1.81 sec) multipole_quadrupole.dbg_st.inp 0.0000000579 OK ( 2.18 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 0.65 sec) water_charge_array.inp -0.396436748361E-03 OK ( 0.74 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 0.45 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 0.47 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 0.83 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 0.89 sec) argon_atprop.inp -0.211229963864E+00 OK ( 0.78 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 0.99 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 3.06 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 0.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-1-4 (80 of 217) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-ps-implicit-1-2 (94 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931219 OK ( 3.66 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832471 OK ( 4.34 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710761742 OK ( 0.87 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850055909 OK ( 0.82 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290239776 OK ( 0.49 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605729264 OK ( 2.06 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854821465 OK ( 0.86 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835244 OK ( 5.45 sec) CH_GV09_1.0.inp -4.43307760725236 OK ( 8.59 sec) H2O_GV09_1.0.inp -13.36025091212360 OK ( 10.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-hole-funct (85 of 217) done in 40.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508775777482 OK ( 0.28 sec) H2O-32-dftb-ls-8.inp -65.156509060772095 OK ( 0.32 sec) H2O-32-dftb-trs4-dyn.inp -32.574186155822041 OK ( 0.22 sec) H2_curvy-1.inp -27.808687287777044 OK ( 1.66 sec) H2_curvy-2.inp -27.808687287777047 OK ( 4.53 sec) H2_curvy-3.inp -27.808687287777051 OK ( 1.82 sec) H2O-chebyshev-01.inp -32.574187310759356 OK ( 0.88 sec) H2O-ewindow-01.inp -17.178459065016845 OK ( 6.79 sec) H2O-dft-ecube.inp -51.496123150108943 OK ( 4.74 sec) H2O-dipole.inp 0.48621123 OK ( 3.42 sec) H2O-restart-write.inp -51.496123150108943 OK ( 3.09 sec) H2O-restart-read.inp -51.496123419141625 OK ( 1.52 sec) H2O-restart-read-curvy.inp -51.496124074418283 OK ( 2.15 sec) H2O-curvy-prop.inp -17.163926787927849 OK ( 3.36 sec) H2O-dftb-tc2-1.inp -65.156509362226615 OK ( 0.26 sec) H2O-dftb-tc2-2.inp -65.156509357288655 OK ( 0.25 sec) ch4_DIIS-TRS4.inp -7.995026750654138 OK ( 0.65 sec) cho_DIIS-TRS4.inp -22.137028020221507 OK ( 1.07 sec) C_TRS4.inp -5.308573469953155 OK ( 2.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-dm-ls-scf-3 (84 of 217) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-dft-vdw-corr-2 (96 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/SE/regtest-2-1 (95 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 17.78 sec) JAC_us.inp -0.123302841454E+03 OK ( 17.70 sec) JAC_gen.inp -0.125331681881E+03 OK ( 18.00 sec) arginine.inp 0.109450724370E+00 OK ( 0.24 sec) arginine0.inp 0.115267385339E+00 OK ( 0.21 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.21 sec) water_reord.inp 0.183700943310E-02 OK ( 1.04 sec) phenobenz.inp 0.218738848257E+00 OK ( 0.25 sec) liquid.inp -0.857747949868E+02 OK ( 1.47 sec) wat125.inp -0.201482786158E+01 OK ( 0.57 sec) wat125_Tanneal.inp 125.767 OK ( 0.49 sec) wat125_Tanneal_restart.inp 443.013 OK ( 0.54 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 0.44 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.04 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.05 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.26 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 1.13 sec) acn-2.inp - OK ( 0.84 sec) H2OFe-5_75-2.inp - OK ( 0.51 sec) I3.inp 0.130398739829E+02 OK ( 0.16 sec) water_tip4p.inp -0.111390529409E-01 OK ( 0.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-5 (76 of 217) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-sparsity (97 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-ot-2 N3-1.inp -29.59821176173585 OK ( 0.33 sec) N3-2.inp -29.65932125328649 OK ( 1.41 sec) N3-3.inp -29.49104040797919 OK ( 2.38 sec) N3-4.inp -29.21393266864145 OK ( 1.77 sec) N3-5.inp -29.50636857428701 OK ( 3.34 sec) N3-6.inp -29.47155900860065 OK ( 1.73 sec) N3-7.inp -29.34245996464377 OK ( 2.24 sec) N3-8.inp -27.49588880554759 OK ( 1.72 sec) N3-9.inp -29.51855277099635 OK ( 1.52 sec) N3-10.inp -29.76885496571819 OK ( 1.16 sec) H2O-sic-ad-1.inp -16.09479367270069 OK ( 0.68 sec) H2O-sic-ad-2.inp -16.19211475612121 OK ( 0.70 sec) H-1.inp -0.48747822927140 OK ( 0.40 sec) H-2.inp -0.48747588716604 OK ( 0.37 sec) H2O-1.inp -15.42239209734336 OK ( 0.34 sec) H2O.inp -17.16150637178124 OK ( 1.10 sec) H2O-dist-1.inp -34.28553811387585 OK ( 0.67 sec) H2O-dist-2.inp -34.28553811387584 OK ( 0.51 sec) H2O-dist-3.inp -34.28553811387585 OK ( 0.57 sec) H2O-dist-4.inp -34.28553811387585 OK ( 0.48 sec) H2O-dist-8.inp -33.47012389900128 OK ( 0.28 sec) H2_trip.inp -0.71619563505473 OK ( 0.62 sec) C-sic-1.inp -5.25260234791281 OK ( 1.45 sec) C-sic-2.inp -5.28420620593519 OK ( 1.03 sec) C_ot.inp -5.33746454516253 OK ( 0.48 sec) C_fermi.inp -5.34109284627944 OK ( 0.38 sec) Al_fermi.inp -8.17296838750617 OK ( 1.71 sec) H2O-plan-2.inp - OK ( 1.57 sec) H2O-plan-3.inp - OK ( 18.80 sec) H2O-broy.inp -15.92280592861541 OK ( 0.47 sec) H2O-dist-17.inp -33.47012389900128 OK ( 0.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-ot-2 (78 of 217) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-admm-2 (98 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833340054 OK ( 6.78 sec) cu2cl6_m3_std.inp -169.43148291781336 OK ( 6.73 sec) cu2cl6_m1_clp6cud9.inp -183.98920658853774 OK ( 6.58 sec) cu2cl6_m3_clp6cud9.inp -183.76051966163871 OK ( 6.53 sec) o2.inp -31.67129696553044 OK ( 8.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-bs (88 of 217) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-double-hybrid-2 (99 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.01 sec) O2.inp -23.350344185743452 OK ( 1.54 sec) H2O-3.inp -23.374149178307938 OK ( 5.91 sec) N3-rp_colvar.inp -270.215634431171907 OK ( 8.03 sec) Periclase.inp -44.998481897024703 OK ( 2.24 sec) Periclase_2.inp -42.823082232496290 OK ( 4.96 sec) H2O-MNDO-KDSOd.inp -351.37908064005404 OK ( 1.86 sec) LM-KSDO.inp -5270.28169316242565 OK ( 4.00 sec) LM-KSDO-D.inp -5270.37710158077516 OK ( 5.40 sec) SiO2.inp -2190.75485621982853 OK ( 8.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/SE/regtest-3-2 (87 of 217) done in 45.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200878441 OK ( 6.55 sec) CH3_GPW.inp -7.299676735081239 OK ( 48.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-mp2-3 (82 of 217) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-dm-ls-scf-1 (101 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641260533 OK ( 6.71 sec) Si_bulk8-2.inp -31.297821641235917 OK ( 6.93 sec) Si_bulk8-3.inp -31.297821641241914 OK ( 6.92 sec) Si_bulk8-4.inp -31.297821641252451 OK ( 6.72 sec) Si_bulk8-5.inp -31.297821641877636 OK ( 6.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-dft-filtermat (89 of 217) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-admm-dm (102 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/SE/regtest (100 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216396077 OK ( 2.84 sec) si8_broy_kry.inp -31.06534449836705 OK ( 4.20 sec) si8_broy_kry_r.inp -31.06537126804438 OK ( 9.08 sec) H2O-meta-mindisp.inp -0.171442928644E+02 OK ( 2.78 sec) H2O-meta-mindisp2.inp -0.171500041399E+02 OK ( 3.27 sec) si8_broy_lsd.inp -31.14863007675818 OK ( 5.04 sec) md-01.inp -0.116386167908E+01 OK ( 5.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-gpw-7 (91 of 217) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-md-extrap (103 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 0.68 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 2.04 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 1.97 sec) o2-gapw-uks-1.inp 0.754508E+03 OK ( 4.88 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 0.64 sec) c2h2_list-1.inp 0.287924E+03 OK ( 3.00 sec) no_list-1.inp 0.111932E+04 OK ( 2.89 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 4.05 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 5.13 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 2.46 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 1.66 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 2.03 sec) o2-gapw-uks-restart-1.inp 0.754508E+03 OK ( 5.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-nmr-4 (90 of 217) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-double-hybrid-3 (104 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 1.89 sec) MC_QS_restart.inp -51.34909000 OK ( 2.40 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 2.15 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 2.40 sec) GEMC_swap_box1.inp 0.55872200 OK ( 3.29 sec) canonical.inp 0.55333815 OK ( 0.12 sec) canonical_bias.inp 0.38566238 OK ( 0.40 sec) virial.inp -.723498E+03 OK ( 0.44 sec) hmc.inp -2.49775342 OK ( 17.40 sec) MC_QS_cluster.inp -123.50714373337351 OK ( 34.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/MC/regtest (86 of 217) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-ps-implicit-2-3 (105 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596212970 OK ( 11.36 sec) hellium-pbe-4A.inp -4.96152027219955 OK ( 22.73 sec) hellium-pbe-5A.inp -4.96149931107888 OK ( 17.97 sec) ethylene-pbe-4A.inp -26.56120428551344 OK ( 13.11 sec) furane-pbe-4A.inp -80.83277822270709 OK ( 37.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-pod (75 of 217) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-gpw-2-2 (106 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273358 OK ( 0.11 sec) c2h4.inp -311.78373390456750 OK ( 0.08 sec) ch2o.inp -475.58698781898664 OK ( 0.07 sec) ch4.inp -180.05471494670991 OK ( 0.06 sec) ch4-restart.inp -180.05471494670991 OK ( 0.03 sec) h2o.inp -348.56201315272017 OK ( 0.15 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.22 sec) h2op.inp -325.35457974557704 OK ( 0.10 sec) hcn.inp -346.49686119222838 OK ( 0.08 sec) hf.inp -499.98506659307856 OK ( 0.15 sec) nh4.inp -256.98965446201566 OK ( 0.09 sec) st.inp -2068.33296097919083 OK ( 0.66 sec) ch4-ot.inp -180.05385433113008 OK ( 0.28 sec) h2o_lsd-ot.inp -348.56201309940315 OK ( 3.77 sec) O-ROKS.inp -316.09951999999998 OK ( 0.07 sec) O2-ROKS.inp -641.56947944509795 OK ( 0.24 sec) NO2-ROKS.inp -746.41195758854053 OK ( 0.21 sec) hf_z.inp -499.28113628477740 OK ( 0.18 sec) h2o_meta.inp -0.127588615393E+02 OK ( 1.64 sec) H2O-PDDG.inp -327.87747718063770 OK ( 0.08 sec) b2h6_pm6.inp -191.26932146375535 OK ( 0.22 sec) ch2o_pm6.inp -440.23051289700749 OK ( 0.16 sec) hcn_pm6.inp -314.52868313880822 OK ( 0.14 sec) md.inp -233.396761017509334 OK ( 2.96 sec) O2-ROKS-PM6.inp -580.14588779285600 OK ( 0.26 sec) hcl.inp -279.22122951626687 OK ( 2.33 sec) hcl_ot.inp -279.22471953341136 OK ( 6.92 sec) hcl_z.inp -279.21403016786417 OK ( 2.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/SE/regtest-2-1 (95 of 217) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-epr-1 (107 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 1.69 sec) dftd3_t5.inp -0.00012095226817 OK ( 1.85 sec) dftd3_t6.inp -84.2986351038 OK ( 3.51 sec) dftd3_t7.inp -84.2986244998 OK ( 3.54 sec) dftd3_t8.inp -0.00115782786021 OK ( 5.86 sec) dftd3_t9.inp -0.00115772641844 OK ( 2.02 sec) dftd3_t10.inp -0.00117296325816 OK ( 2.22 sec) dftd3_t11.inp -84.2986400085 OK ( 3.41 sec) dftd3_t12.inp -0.00117296325816 OK ( 2.16 sec) dftd3_t13.inp -0.00045037056834 OK ( 0.66 sec) dftd3_t14.inp -0.00022349123009 OK ( 0.55 sec) argon01.inp -85.04629442522656 OK ( 1.37 sec) argon02.inp -85.20827670474659 OK ( 1.22 sec) argon03.inp -84.84223598446212 OK ( 2.34 sec) argon04.inp -84.50690854765949 OK ( 1.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-dft-vdw-corr-2 (96 of 217) done in 38.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587665 OK ( 0.91 sec) Ar-ref-2.inp -42.09263109461520 OK ( 1.08 sec) Ar-ref-3.inp -42.11488990470016 OK ( 7.95 sec) Ar-ref-4.inp -42.28547136845756 OK ( 10.46 sec) Ar-ref-5.inp -42.11488990470016 OK ( 3.53 sec) Ar-ref-6.inp -42.28547136845752 OK ( 3.88 sec) Ar-ref-7.inp -42.28547136845753 OK ( 4.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-sparsity (97 of 217) done in 34.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.08 sec) H2OandI-dangchang.inp -0.264972264737E+01 OK ( 14.96 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 ( 0.05 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.08 sec) nacl_cg.inp -160.303854183949881 OK ( 2.00 sec) nacl_sc.inp -160.303854183861347 OK ( 4.11 sec) quartz_cg.inp 0.110910625643E+02 OK ( 15.15 sec) quartz_sc.inp 0.110910625668E+02 OK ( 12.94 sec) flibe.inp -0.117512040363E+01 OK ( 0.12 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-2019-02-17_19-02-23/tests/Fist/regtest-pol (92 of 217) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-hybrid-3 (110 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-3 (109 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-4 (108 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 1.43 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 1.02 sec) JAC_distr.inp -0.123353543684E+03 OK ( 18.80 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.34 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.07 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 0.98 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.33 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 1.54 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.54 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.17 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.10 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 0.41 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 0.41 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 0.45 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 1.03 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 1.03 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 1.18 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 1.06 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 1.26 sec) cubane_15.inp 0.1143720633 OK ( 0.47 sec) cubane_0.inp 0.1143720633 OK ( 0.46 sec) cf_genpot_debug.inp - OK ( 0.22 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 1.59 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 1.33 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.27 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.04 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.06 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.04 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.39 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.42 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.41 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.48 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-6 (93 of 217) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-excl-R (111 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/SE/regtest H2O-MNDO.inp -351.41062851273358 OK ( 0.04 sec) c2h4.inp -311.78373390456750 OK ( 0.06 sec) ch2o.inp -475.58698781898784 OK ( 0.07 sec) ch4.inp -180.05471494670991 OK ( 0.06 sec) ch4-restart.inp -180.05471494670991 OK ( 0.04 sec) h2o.inp -348.56201315272000 OK ( 0.15 sec) h2o_lsd.inp -348.56201315083564 OK ( 0.22 sec) h2op.inp -325.35457974557704 OK ( 0.09 sec) hcn.inp -346.49686119222838 OK ( 0.05 sec) hf.inp -499.98506659307861 OK ( 0.17 sec) nh4.inp -256.98965446201555 OK ( 0.16 sec) st.inp -2068.33296092632418 OK ( 0.67 sec) ch4-ot.inp -180.05385433112974 OK ( 0.20 sec) h2o_lsd-ot.inp -348.56201309940354 OK ( 3.80 sec) O-ROKS.inp -316.09951999999998 OK ( 0.02 sec) O2-ROKS.inp -641.56947944509670 OK ( 0.30 sec) NO2-ROKS.inp -746.41195754911757 OK ( 0.35 sec) c2h4_rm1.inp -306.76506723638983 OK ( 0.06 sec) h2op_2.inp -329.25843416312529 OK ( 0.65 sec) h2po4.inp -2630.34613336731400 OK ( 2.58 sec) geom.inp -5484.98115383719141 OK ( 4.07 sec) b2h6_pm6.inp -191.26932146375574 OK ( 0.26 sec) ch2o_pm6.inp -440.23051289700857 OK ( 0.15 sec) hcn_pm6.inp -314.52868313880725 OK ( 0.14 sec) H2O-MNDOD.inp -351.41062850631897 OK ( 0.25 sec) hcl.inp -277.98253318495529 OK ( 0.08 sec) brcl.inp -421.70439235613446 OK ( 0.08 sec) sih_x.inp -96.26092844300443 OK ( 0.08 sec) sih_y.inp -96.26092844300446 OK ( 0.10 sec) tio.inp -349.24954119989445 OK ( 0.15 sec) tio_noheader.inp -349.24954119989445 OK ( 0.14 sec) H2O-MNDO-si.inp -351.41062850810101 OK ( 0.06 sec) H2O-MNDO-si-nc.inp -351.41062851273358 OK ( 0.07 sec) h2o_gks.inp -312.50238362395925 OK ( 0.10 sec) h2o_gks_p.inp -312.50255232278306 OK ( 0.87 sec) h2o_gks_e.inp -312.28506268669122 OK ( 0.78 sec) ice-ewald-mol.inp -2502.02061965270059 OK ( 0.44 sec) ice-ewald-nomol.inp -2502.02061965270059 OK ( 0.51 sec) ice-ewald-r_cut.inp -2502.01852258319195 OK ( 0.56 sec) dimer_atprop.inp -697.08211512092112 OK ( 0.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/SE/regtest (100 of 217) done in 29.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055041159 OK ( 1.10 sec) H2-big-2.inp -27.808422055528290 OK ( 1.01 sec) H2-big-3.inp -27.808586398678845 OK ( 1.10 sec) H2-big-4.inp -27.808505168773845 OK ( 1.36 sec) H2-big-5.inp -18.233645147453615 OK ( 0.50 sec) H2-big-6.inp -18.233645147453615 OK ( 0.61 sec) H2-big-7.inp -27.808422055041159 OK ( 2.21 sec) H2-big-8.inp -27.808422055041166 OK ( 1.97 sec) H2-big-9.inp -27.808395635731475 OK ( 1.08 sec) H2-big-10.inp -27.861568066358277 OK ( 4.24 sec) H2-big-11.inp -27.861591179892322 OK ( 9.52 sec) H2-big-12.inp -27.808422055041156 OK ( 1.20 sec) H2O-32-se-ls-2.inp -91.844809918019422 OK ( 1.02 sec) H2-big-nimages.inp -27.808422055041159 OK ( 1.21 sec) H2O-32-dftb-ls-2.inp -32.574187310759356 OK ( 0.22 sec) H2O-32-dftb-ls-2-2.inp -32.566467831901441 OK ( 0.76 sec) H2O-32-dftb-ls-3.inp -65.156508574688957 OK ( 0.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-dm-ls-scf-1 (101 of 217) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-excl-G (113 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246289280 OK ( 6.11 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080372850 OK ( 6.66 sec) CH3-BP-CAUCHY.inp -7.36936246289279 OK ( 6.33 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080372850 OK ( 6.56 sec) CH4-BP-MO_DIAG.inp -8.07859057522423 OK ( 4.58 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522424 OK ( 3.82 sec) CH4-BP-NONE.inp -8.07630758920123 OK ( 3.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-admm-2 (98 of 217) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QMMM/QS/regtest-3 (112 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797546 OK ( 6.37 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672461 OK ( 6.88 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209010 OK ( 9.11 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230254 OK ( 1.60 sec) Ar_neumann.inp -21.07453252008566 OK ( 20.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-ps-implicit-1-2 (94 of 217) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-lrigpw (115 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/ATOM/regtest-2 (114 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Pimd h2o_pint_fist_nose.inp 1.0721132870718077E-002 OK ( 0.09 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629529E-002 OK ( 0.16 sec) h2o_pint_qs_nve.inp -17.137404051108664 OK ( 7.86 sec) h2o_pint_qs_nose.inp -17.129537082523932 OK ( 8.57 sec) h2o_pint_qs_nose_restart.inp -17.129536882869257 OK ( 9.89 sec) h2o_pint_exact_harm.inp 2.8526159182178231E-003 OK ( 0.18 sec) h2o_pint_rpmd.inp 1.1503487725277858E-002 OK ( 0.17 sec) he32_only.inp -6.8432379611996024E-005 OK ( 49.10 sec) he32_only_restart.inp -6.9355037438371308E-005 OK ( 44.78 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 43.13 sec) water-in-helium-restart.inp 1.0716120146125447E-003 OK ( 43.73 sec) water-in-helium-lastforce.inp 1.0708166830830544E-003 OK ( 42.54 sec) water-micro-helium.inp 1.0713489620190631E-003 OK ( 36.22 sec) water-micro-helium-therminit.inp 1.0713749938279322E-003 OK ( 35.87 sec) w512_pint_nose.inp 9.5780711530209803 OK ( 2.16 sec) w512_pint_gle.inp -3.5646497002021165 OK ( 3.08 sec) w512_pint_pile.inp 0.86626194213375607 OK ( 4.76 sec) w512_pint_piglet.inp 74.121568533148988 OK ( 28.32 sec) w512_pint_qtb_fp0.inp 0.74500234404008392 OK ( 5.69 sec) w512_pint_qtb_fp1.inp 0.69230596409903633 OK ( 4.69 sec) w512_pint_qtb_fp1-1.restart 1.2482810107210298 OK ( 6.03 sec) centroid_velocity_init.inp 0.32999751991202314 OK ( 0.45 sec) he32_density.inp -6.8432379611996024E-005 OK ( 9.90 sec) he32_only_worm.inp -7.4218580526706106E-005 OK ( 24.06 sec) he32_only_worm_restart.inp -7.4132839644739615E-005 OK ( 9.05 sec) water-in-helium-worm.inp -4.2331644539129559E-004 OK ( 22.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Pimd (5 of 217) done in 492.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-lrigpw-2 (116 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-md-extrap extrap-1.inp -34.29743948288447 OK ( 1.26 sec) extrap-2.inp -34.29743973262727 OK ( 1.37 sec) extrap-3.inp -34.29743973259222 OK ( 1.28 sec) extrap-4.inp -23.96820372058744 OK ( 1.29 sec) extrap-5.inp -34.29743973259222 OK ( 1.22 sec) extrap-6.inp -34.29743996643141 OK ( 1.39 sec) extrap-7.inp -24.76644638274715 OK ( 1.39 sec) extrap-8.inp -34.29743818524954 OK ( 1.34 sec) extrap-9.inp -34.29743969070998 OK ( 1.46 sec) extrap-10.inp -34.29743973259223 OK ( 1.43 sec) extrap-1-far.inp -34.03789137521022 OK ( 1.42 sec) extrap-2-far.inp -34.03789135561566 OK ( 0.97 sec) extrap-3-far.inp -34.03789135566731 OK ( 1.04 sec) extrap-4-far.inp -34.03789135568098 OK ( 1.07 sec) extrap-5-far.inp -34.03789135566731 OK ( 1.06 sec) extrap-6-far.inp -34.03789123925031 OK ( 1.09 sec) extrap-7-far.inp -34.03789133026789 OK ( 1.26 sec) extrap-8-far.inp -34.03789135566646 OK ( 1.00 sec) extrap-9-far.inp -34.03789156693589 OK ( 1.29 sec) extrap-10-far.inp -34.03789135566732 OK ( 1.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-md-extrap (103 of 217) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-admm-3 (117 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.407240364456314 OK ( 20.60 sec) H2O_DSD-BLYP.inp -76.445481876244102 OK ( 22.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-double-hybrid-2 (99 of 217) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-gw-cubic (118 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245524882 OK ( 6.57 sec) CH3-BP-NONE_DM.inp -7.36784986949242 OK ( 6.23 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787150448 OK ( 6.80 sec) CH4-BP-NONE_DM.inp -8.07630758920141 OK ( 4.49 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364430 OK ( 4.31 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448824591 OK ( 3.47 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554813 OK ( 4.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-admm-dm (102 of 217) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-double-hybrid-1 (119 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-excl-R (111 of 217) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-mp2-4 (120 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.00 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 0.43 sec) nh3-meta-ref.inp - OK ( 0.17 sec) nh3-meta-ref2.inp - OK ( 0.07 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 0.43 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 0.43 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 0.49 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 0.47 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 0.38 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 0.46 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 0.67 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.06 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.12 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.14 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.16 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.17 sec) H2O-restraint_3x3.inp 0.769155421055E-03 OK ( 0.06 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.14 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.15 sec) loop.inp -0.110975214201E+01 OK ( 0.30 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.09 sec) cyhex.inp 0.334467445119E-01 OK ( 0.10 sec) cycbut.inp 0.146699955633E+00 OK ( 0.12 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.04 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.05 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.05 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.05 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.05 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.05 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.09 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.07 sec) acn_respa.inp -0.161228239673E+00 OK ( 0.97 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.16 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.41 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.16 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.20 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.14 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 0.53 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 0.41 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.14 sec) H2O-restraint_2r.inp 0.232271778519E-03 OK ( 0.09 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 0.42 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 0.56 sec) nh3-meta-walks_1r.inp 0.955868401521E-02 OK ( 0.51 sec) nh3-meta-walks_2r.inp 0.146633526480E-01 OK ( 0.40 sec) H2O-meta-combine.inp 0.106173888277E-02 OK ( 0.12 sec) lewis.inp -25.423499443424983 OK ( 0.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-4 (108 of 217) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-sym-3 (121 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.11 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 ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.13 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 ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-excl-G (113 of 217) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-gpw-6-4 (122 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674841393 OK ( 3.49 sec) H2O-meta.inp -17.16168353864566 OK ( 3.61 sec) H2O-meta_res0.inp -17.16173774136353 OK ( 1.45 sec) H2O-meta_res1.inp -17.16200759021188 OK ( 0.98 sec) H2O-meta_res2.inp -17.16019189138903 OK ( 2.11 sec) H2O-meta_res3.inp -17.16211383661782 OK ( 2.07 sec) H2O-tpss.inp -34.47564039699694 OK ( 1.57 sec) H2O-tpss_new.inp -34.47564039699694 OK ( 1.44 sec) farming.inp - OK ( 4.13 sec) H2O-meta_coord.inp -0.171568202244E+02 OK ( 3.92 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 1.99 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 2.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-gpw-2-2 (106 of 217) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/LIBTEST (123 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134796 OK ( 19.92 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400041274 OK ( 11.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-ps-implicit-2-3 (105 of 217) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-5-vib (124 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.21 sec) He_1.inp -1.399307796698 OK ( 0.03 sec) He_2.inp -1.336212351224 OK ( 0.03 sec) He_3.inp -1.416270865184 OK ( 0.03 sec) He_4.inp -1.344280962964 OK ( 0.03 sec) He_5.inp -1.408879880907 OK ( 0.03 sec) F_1.inp -24.171954774816 OK ( 0.07 sec) F_2.inp -24.171954774816 OK ( 0.08 sec) F_3.inp -24.171954774816 OK ( 0.06 sec) F_4.inp -23.517790822115 OK ( 0.05 sec) F_5.inp -23.437623684262 OK ( 0.05 sec) U.inp -25598.253318868912 OK ( 3.35 sec) Ru.inp -15.9518066199 OK ( 2.24 sec) Ru_basis.inp -15.951806619855 OK ( 0.06 sec) Ru_conf.inp -15.9897774741 OK ( 4.32 sec) atom_1.inp -0.462506882641 OK ( 0.05 sec) atom_2.inp -0.356859139125 OK ( 0.05 sec) atom_3.inp -0.462506882641 OK ( 0.05 sec) atom_4.inp -0.146531730136 OK ( 0.05 sec) atom_5.inp -0.462506882641 OK ( 0.05 sec) atom_c1.inp -0.460470116001 OK ( 0.03 sec) atom_c2.inp -0.348633649362 OK ( 0.03 sec) atom_c3.inp -0.460470116001 OK ( 0.03 sec) atom_c4.inp -0.038182392054 OK ( 0.02 sec) atom_c5.inp -0.460470116001 OK ( 0.02 sec) slater_0.inp -2.847630187388 OK ( 0.01 sec) slater_1.inp -526.292493965897 OK ( 0.01 sec) slater_2.inp -24.243036046117 OK ( 0.25 sec) slater_3.inp -2.838751324071 OK ( 0.01 sec) slater_4.inp 8.063992740899 OK ( 0.03 sec) slater_5.inp 109583.1142107928 OK ( 0.04 sec) slater_6.inp 3762956.0607747030 OK ( 0.14 sec) slater_7.inp -2.8616551247 OK ( 0.47 sec) slater_8.inp -0.1875976021 OK ( 0.07 sec) slater_9.inp -525.7615443522 OK ( 0.16 sec) slater_10.inp -2.841058209720 OK ( 0.01 sec) Hg.inp -19601.624766751414 OK ( 2.10 sec) C.inp -37.799871796427 OK ( 0.24 sec) C_ADMM.inp -37.758721798834 OK ( 0.17 sec) C_tpss.inp -37.801438870459 OK ( 0.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/ATOM/regtest-2 (114 of 217) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-hfx-stress (125 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 6.03 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 7.80 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 7.49 sec) NO2-EPR-keys-1.inp -0.137161E-02 OK ( 5.20 sec) H2Om.inp -75.90112324269241 OK ( 6.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-epr-1 (107 of 217) done in 35.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.418610960209961 OK ( 22.46 sec) CH3_B2PLYP_allelec.inp -39.776989558289067 OK ( 20.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-double-hybrid-3 (104 of 217) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-admm-1 (126 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-sym-4 (127 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.13 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.31 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.29 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.70 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.22 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.28 sec) al2o3.inp -0.281494799779E+03 OK ( 0.82 sec) al2o3-res.inp -0.281518554272E+03 OK ( 2.28 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.29 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.33 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.35 sec) nh3_dist_npt.inp -0.612567549412E+00 OK ( 0.41 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.18 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.17 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.23 sec) cu_eam_3.inp -0.089118611086518 OK ( 2.32 sec) NaCl.inp -0.754271873807E+02 OK ( 0.63 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.44 sec) water_2_TS.inp -0.0007023080 OK ( 2.63 sec) water_2_TS_CG.inp -0.0034700359 OK ( 6.29 sec) argon.inp -0.0001787063 OK ( 2.11 sec) 2d_pot.inp -0.5533958425 WRONG RESULT TEST 25 ace_ala_nme.inp -0.1185300854 OK ( 0.34 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.34 sec) ace_ala_nme-amber.inp -0.1257394724 OK ( 0.39 sec) agpt.inp -0.292077327941E+01 OK ( 0.44 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 ( 0.03 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-3 (109 of 217) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-sym-2 (128 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166135154 OK ( 0.61 sec) C4H10-qmmm-gauss-1.inp -27.99615935895866 OK ( 0.42 sec) C4H10-qmmm-gauss-2.inp -14.5644203759 OK ( 0.59 sec) C4H10-qmmm-gauss-3.inp -16.28646466218870 OK ( 0.95 sec) C4H10-qmmm-gauss-4.inp -14.20640099629948 OK ( 0.88 sec) C4H10-qmmm-gauss-5.inp -14.20640099629949 OK ( 0.94 sec) C4H10-qmmm-gauss-6.inp -14.20640099629964 OK ( 1.01 sec) C4H10-qmmm-gauss-7.inp -14.93841856898774 OK ( 1.20 sec) C4H10-qmmm-gauss-9.inp -14.5593809075 OK ( 0.75 sec) C4H10-qmmm-gauss-10.inp -58.7819435512 OK ( 0.63 sec) C4H10-qmmm-gauss-11.inp -69.4186451941 OK ( 1.64 sec) C11H24-qmmm-gauss-0.inp -27.4305594837 OK ( 1.48 sec) sio2-qmmm-gauss-1.inp -487.25602647620713 OK ( 1.53 sec) sio2-qmmm-gauss-2.inp -487.31898447629749 OK ( 1.57 sec) sio2-qmmm-gauss-3.inp -488.02714101493734 OK ( 0.90 sec) constr.inp -28.2314151412 OK ( 2.63 sec) C4H10-qmmm-gauss-12.inp -14.20640099629946 OK ( 1.14 sec) constr_hb_mm.inp -30.72831524242599 OK ( 1.97 sec) constr_hb_qm.inp -30.55019251857212 OK ( 1.86 sec) water_3_dist.inp -0.171314409831E+02 OK ( 0.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QMMM/QS/regtest-3 (112 of 217) done in 28.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223441 OK ( 5.91 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401847 OK ( 2.36 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312668 OK ( 2.50 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702202 OK ( 6.34 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245475275 OK ( 2.21 sec) Li-hybrid-MCY3.inp -7.46323602712924 OK ( 9.88 sec) Ne-hybrid-MCY3.inp -128.86159937470399 OK ( 3.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-hybrid-3 (110 of 217) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-sym-5 (130 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-gapw-3 (129 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.06 sec) c_27_CdSb.inp - OK ( 0.07 sec) c_27_Cementite.inp - OK ( 0.09 sec) c_27_CNCl.inp - OK ( 0.04 sec) c_27_Co2Si.inp - OK ( 0.09 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 ( 0.05 sec) c_27_FeB.inp - OK ( 0.06 sec) c_27_FeS2.inp - OK ( 0.04 sec) c_27_Ga3Pt5.inp - OK ( 0.07 sec) c_27_GeS.inp - OK ( 0.04 sec) c_27_gPu.inp - OK ( 0.03 sec) c_27_HgCl2.inp - OK ( 0.06 sec) c_27_I2.inp - OK ( 0.03 sec) c_27_KCNS.inp - OK ( 0.08 sec) c_27_MgB2C2.inp - OK ( 0.17 sec) c_27_MgB4.inp - OK ( 0.10 sec) c_27_MnP.inp - OK ( 0.06 sec) c_27_MoPt2.inp - OK ( 0.05 sec) c_27_PbCl2.inp - OK ( 0.06 sec) c_27_PtSn4.inp - OK ( 0.04 sec) c_27_ReSi2.inp - OK ( 0.04 sec) c_27_Sb2O3.inp - OK ( 0.08 sec) c_27_Sb2S3.inp - OK ( 0.09 sec) c_27_sGa.inp - OK ( 0.03 sec) c_27_SnS.inp - OK ( 0.05 sec) c_27_SSi2.inp - OK ( 0.04 sec) c_27_TiO2.inp - OK ( 0.10 sec) c_27_TiS2.inp - OK ( 0.10 sec) c_27_TlF.inp - OK ( 0.04 sec) c_28_aHg.inp - OK ( 0.03 sec) c_28_arsenic.inp - OK ( 0.03 sec) c_28_bPo.inp - OK ( 0.07 sec) c_28_CO.inp - OK ( 0.03 sec) c_28_corundum.inp - OK ( 0.06 sec) c_28_CoU.inp - OK ( 0.04 sec) c_28_CuPt.inp - OK ( 0.05 sec) c_28_Ga4Ni.inp - OK ( 0.08 sec) c_28_NH3.inp - OK ( 0.07 sec) c_28_NiSSb.inp - OK ( 0.06 sec) c_29_Al12W.inp - OK ( 0.07 sec) c_29_aN2.inp - OK ( 0.03 sec) c_29_BC8.inp - OK ( 0.05 sec) c_29_bixbyite.inp - OK ( 0.19 sec) c_29_SC16.inp - OK ( 0.06 sec) c_29_skutterudite.inp - OK ( 0.07 sec) c_2_aPu.inp - OK ( 0.07 sec) c_2_Cf.inp - OK ( 0.03 sec) c_2_P2I4.inp - OK ( 0.03 sec) c_31_aMn.inp - OK ( 0.14 sec) c_31_AsCu3S4.inp - OK ( 0.06 sec) c_31_C3Pu2.inp - OK ( 0.08 sec) c_31_cl16.inp - OK ( 0.05 sec) c_31_Cu5Zn8.inp - OK ( 0.12 sec) c_31_Fe4C.inp - OK ( 0.04 sec) c_31_MgAgAs.inp - OK ( 0.09 sec) c_31_MgSnCu4.inp - OK ( 0.09 sec) c_31_SiF4.inp - OK ( 0.07 sec) c_31_sulvanite.inp - OK ( 0.06 sec) c_31_zincblende.inp - OK ( 0.05 sec) c_32_Ag2O.inp - OK ( 0.05 sec) c_32_aPo.inp - OK ( 0.03 sec) c_32_aReO3.inp - OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-sym-3 (121 of 217) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-ri-laplace-mp2 (131 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198121 OK ( 4.03 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522424 OK ( 3.92 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105474 OK ( 4.46 sec) CH4-BP-CAUCHY.inp -8.07859057522424 OK ( 3.98 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105475 OK ( 4.50 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554813 OK ( 4.63 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003347898 OK ( 4.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-admm-3 (117 of 217) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-sym-1 (132 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.04 sec) c_17_rutile.inp - OK ( 0.05 sec) c_17_sCrFe.inp - OK ( 0.19 sec) c_17_SeTl.inp - OK ( 0.06 sec) c_17_Si2U3.inp - OK ( 0.04 sec) c_17_SiU3.inp - OK ( 0.06 sec) c_17_TCC.inp - OK ( 0.05 sec) c_17_ThH2.inp - OK ( 0.04 sec) c_17_V4Zn5.inp - OK ( 0.07 sec) c_17_zircon.inp - OK ( 0.09 sec) c_1_AsKSe2.inp - OK ( 0.06 sec) c_1_FeS2.inp - OK ( 0.08 sec) c_21_bainite.inp - OK ( 0.06 sec) c_21_bquartz.inp - OK ( 0.04 sec) c_21_CrSi2.inp - OK ( 0.05 sec) c_21_Mg2Ni.inp - OK ( 0.06 sec) c_22_Al5C3N.inp - OK ( 0.10 sec) c_22_bgraphite.inp - OK ( 0.03 sec) c_22_BN.inp - OK ( 0.03 sec) c_22_moissanite4.inp - OK ( 0.05 sec) c_22_moissanite6.inp - OK ( 0.07 sec) c_22_wurzite.inp - OK ( 0.03 sec) c_23_calcite.inp - OK ( 0.06 sec) c_23_Fe2P.inp - OK ( 0.06 sec) c_23_KAgCN2.inp - OK ( 0.10 sec) c_24_aLa.inp - OK ( 0.05 sec) c_24_AlB4Mg.inp - OK ( 0.10 sec) c_24_AlCCr2.inp - OK ( 0.06 sec) c_24_AlN3Ti4.inp - OK ( 0.09 sec) c_24_AsTi.inp - OK ( 0.05 sec) c_24_BNk.inp - OK ( 0.04 sec) c_24_CaCu5.inp - OK ( 0.04 sec) c_24_CaIn2.inp - OK ( 0.03 sec) c_24_CMo.inp - OK ( 0.10 sec) c_24_CoSn.inp - OK ( 0.05 sec) c_24_Ctb.inp - OK ( 0.05 sec) c_24_Cu2Te.inp - OK ( 0.04 sec) c_24_CuS.inp - OK ( 0.06 sec) c_24_graphite.inp - OK ( 0.04 sec) c_24_hcpA3.inp - OK ( 0.03 sec) c_24_idealo.inp - OK ( 0.04 sec) c_24_InNi2.inp - OK ( 0.07 sec) c_24_lavesC14.inp - OK ( 0.08 sec) c_24_lavesC36.inp - OK ( 0.18 sec) c_24_Li3N.inp - OK ( 0.05 sec) c_24_LiBC.inp - OK ( 0.06 sec) c_24_londsalite.inp - OK ( 0.05 sec) c_24_MoS2.inp - OK ( 0.04 sec) c_24_Na3As.inp - OK ( 0.06 sec) c_24_Ni3Sn.inp - OK ( 0.05 sec) c_24_NiAs.inp - OK ( 0.04 sec) c_24_sHex.inp - OK ( 0.04 sec) c_24_tridymite.inp - OK ( 0.06 sec) c_24_W2B5.inp - OK ( 0.09 sec) c_25_AgAuSe.inp - OK ( 0.06 sec) c_25_AlPS4.inp - OK ( 0.07 sec) c_25_BaS3.inp - OK ( 0.06 sec) c_27_aIrV.inp - OK ( 0.12 sec) c_27_aNp.inp - OK ( 0.04 sec) c_27_aS.inp - OK ( 0.09 sec) c_27_aU.inp - OK ( 0.03 sec) c_27_bP.inp - OK ( 0.03 sec) c_27_C3Cr7.inp - OK ( 0.20 sec) c_27_CaCl2.inp - OK ( 0.06 sec) c_27_CaTiO3.inp - OK ( 0.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-sym-2 (128 of 217) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-cdft-4-3 (133 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155212696880579 OK ( 12.45 sec) H2O_B2PLYP.inp -76.418606876210731 OK ( 21.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-double-hybrid-1 (119 of 217) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-1-2 (134 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.05 sec) c_8_Fe2P.inp - OK ( 0.06 sec) c_8_gSe.inp - OK ( 0.02 sec) c_8_Ni3S2.inp - OK ( 0.04 sec) c_9_LiNbO3.inp - OK ( 0.06 sec) c_9_moissanite.inp - OK ( 0.12 sec) c_9_NiS.inp - OK ( 0.04 sec) c_s24_CrCl3.inp - OK ( 0.09 sec) G_C1.inp - OK ( 0.02 sec) G_C2h.inp - OK ( 0.01 sec) G_C2.inp - OK ( 0.02 sec) G_C2v.inp - OK ( 0.01 sec) G_C3h.inp - OK ( 0.03 sec) G_C3.inp - OK ( 0.04 sec) G_C3v.inp - OK ( 0.03 sec) G_C4h.inp - OK ( 0.02 sec) G_C4.inp - OK ( 0.12 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 ( 0.03 sec) G_C6h.inp - OK ( 0.03 sec) G_C6.inp - OK ( 0.02 sec) G_C6v.inp - OK ( 0.02 sec) G_C7h.inp - OK ( 0.03 sec) G_C7.inp - OK ( 0.02 sec) G_C7v.inp - OK ( 0.01 sec) G_C8h.inp - OK ( 0.02 sec) G_C8.inp - OK ( 0.02 sec) G_C8v.inp - OK ( 0.02 sec) G_Ci.inp - OK ( 0.03 sec) G_Cinfv.inp - OK ( 0.02 sec) G_Cs.inp - OK ( 0.02 sec) G_D2d.inp - OK ( 0.01 sec) G_D2h.inp - OK ( 0.01 sec) G_D2.inp - OK ( 0.02 sec) G_D3d.inp - OK ( 0.01 sec) G_D3h.inp - OK ( 0.06 sec) G_D3.inp - OK ( 0.01 sec) G_D4d.inp - OK ( 0.02 sec) G_D4h.inp - OK ( 0.03 sec) G_D4.inp - OK ( 0.01 sec) G_D5d.inp - OK ( 0.06 sec) G_D5h.inp - OK ( 0.02 sec) G_D5.inp - OK ( 0.01 sec) G_D6d.inp - OK ( 0.01 sec) G_D6h.inp - OK ( 0.01 sec) G_D6.inp - OK ( 0.01 sec) G_D7d.inp - OK ( 0.04 sec) G_D7h.inp - OK ( 0.01 sec) G_D7.inp - OK ( 0.01 sec) G_D8d.inp - OK ( 0.01 sec) G_D8h.inp - OK ( 0.02 sec) G_D8.inp - OK ( 0.01 sec) G_Dinfh.inp - OK ( 0.02 sec) G_Ih.inp - OK ( 0.03 sec) G_I.inp - OK ( 0.09 sec) G_Kh.inp - OK ( 0.01 sec) G_Oh.inp - OK ( 0.01 sec) G_O.inp - OK ( 0.02 sec) G_S4.inp - OK ( 0.01 sec) G_S6.inp - OK ( 0.03 sec) G_S8.inp - OK ( 0.04 sec) G_Td.inp - OK ( 0.01 sec) G_Th.inp - OK ( 0.02 sec) G_T.inp - OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-sym-5 (130 of 217) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-1-3 (135 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.10 sec) wat_freq_norot.inp 1736.710173 OK ( 0.12 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 ( 0.09 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.34 sec) N3dye_geoopt.inp 0.5616272352 OK ( 13.51 sec) N3dye_vib_bfgs.inp 1503.823503 OK ( 2.92 sec) N3dye_vib_bfgs2.inp 1721.151840 OK ( 1.12 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.16 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.11 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.28 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 1.13 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-5-vib (124 of 217) done in 26.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664192 OK ( 1.52 sec) c8_broy.inp -43.77621008751666 OK ( 1.57 sec) c8_broy_gop.inp -44.22132785405805 OK ( 3.03 sec) c8_broy_gapw.inp -41.31719460954849 OK ( 2.92 sec) c8_broy_gapw_gop.inp -41.82739236902285 OK ( 5.80 sec) Ne_nlcc_md.inp -70.15254024270202 OK ( 4.01 sec) c8_broy_elpa.inp -43.77621008751564 OK ( 1.45 sec) Ne_GAPW_nlcc_md.inp -70.17028025545552 OK ( 3.82 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-gpw-6-4 (122 of 217) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-cdft-diag (136 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-rtp-2 (137 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.23 sec) c_32_B6Cu.inp - OK ( 0.07 sec) c_32_BaHg11.inp - OK ( 0.13 sec) c_32_bcc.inp - OK ( 0.05 sec) c_32_bcristobalite.inp - OK ( 0.14 sec) c_32_Ca33Ge.inp - OK ( 0.15 sec) c_32_Ca7Ge.inp - OK ( 0.28 sec) c_32_causterite.inp - OK ( 0.17 sec) c_32_cferrite.inp - OK ( 0.61 sec) c_32_Cr23C6.inp - OK ( 0.51 sec) c_32_Cr3Si.inp - OK ( 0.06 sec) c_32_CsCl.inp - OK ( 0.06 sec) c_32_Cu2Mg.inp - OK ( 0.17 sec) c_32_Cu3Au.inp - OK ( 0.06 sec) c_32_diamond.inp - OK ( 0.11 sec) c_32_F3W3C.inp - OK ( 0.32 sec) c_32_fcc.inp - OK ( 0.12 sec) c_32_ferrite.inp - OK ( 0.21 sec) c_32_fluorite.inp - OK ( 0.21 sec) c_32_Ga4Ni3.inp - OK ( 0.23 sec) c_32_hausterite.inp - OK ( 0.16 sec) c_32_Heusler.inp - OK ( 0.32 sec) c_32_hferrite16.inp - OK ( 0.14 sec) c_32_hferrite54.inp - OK ( 0.21 sec) c_32_La2O3.inp - OK ( 0.09 sec) c_32_NaCl.inp - OK ( 0.22 sec) c_32_NbO.inp - OK ( 0.10 sec) c_32_NiTi2.inp - OK ( 0.22 sec) c_32_Pt3O4.inp - OK ( 0.09 sec) c_32_Sb2Tl7.inp - OK ( 0.12 sec) c_32_Si34.inp - OK ( 0.20 sec) c_32_Si46.inp - OK ( 0.18 sec) c_32_spinel.inp - OK ( 0.25 sec) c_32_UB12.inp - OK ( 0.31 sec) c_3_Te.inp - OK ( 0.03 sec) c_4_PbZrO3.inp - OK ( 0.04 sec) c_5_AgAuTe4.inp - OK ( 0.06 sec) c_5_AlCl3.inp - OK ( 0.05 sec) c_5_AsCu3S4.inp - OK ( 0.09 sec) c_5_aSe.inp - OK ( 0.18 sec) c_5_AsGa.inp - OK ( 0.03 sec) c_5_AsK3S4.inp - OK ( 0.09 sec) c_5_Au5Mn2.inp - OK ( 0.05 sec) c_5_AuTe2.inp - OK ( 0.08 sec) c_5_B2Pd5.inp - OK ( 0.07 sec) c_5_bSe.inp - OK ( 0.08 sec) c_5_CdTe.inp - OK ( 0.02 sec) c_5_CeNiC2.inp - OK ( 0.04 sec) c_5_CuO.inp - OK ( 0.03 sec) c_5_FeCaSi2O6.inp - OK ( 0.09 sec) c_5_GeS2.inp - OK ( 0.09 sec) c_5_HgBr2.inp - OK ( 0.04 sec) c_5_KClO3.inp - OK ( 0.08 sec) c_5_NiTi.inp - OK ( 0.04 sec) c_5_O2.inp - OK ( 0.02 sec) c_5_P84.inp - OK ( 0.33 sec) c_5_PdSn2.inp - OK ( 0.04 sec) c_5_Pu.inp - OK ( 0.04 sec) c_5_ZrO2.inp - OK ( 0.06 sec) c_7_AgZn.inp - OK ( 0.04 sec) c_7_BiI3.inp - OK ( 0.03 sec) c_7_cubane.inp - OK ( 0.09 sec) c_7_FeTiO3.inp - OK ( 0.07 sec) c_7_PdAl.inp - OK ( 0.14 sec) c_8_AlF3.inp - OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-sym-4 (127 of 217) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-gpw-6-3 (138 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-gw-cubic G0W0_H2O_PBE0.inp 16.66 OK ( 8.66 sec) G0W0_H2O_PBE_periodic.inp 15.50 OK ( 19.85 sec) G0W0_OH_PBE.inp 11.65 OK ( 9.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-gw-cubic (118 of 217) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-15 (139 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557463584 OK ( 9.62 sec) H2O_ADMM_MP2.inp -17.275288074997544 OK ( 22.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-mp2-4 (120 of 217) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-hybrid-2 (140 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.07 sec) c_10_Al3Ni2.inp - OK ( 0.09 sec) c_10_aSm.inp - OK ( 0.03 sec) c_10_BaPtSb.inp - OK ( 0.04 sec) c_10_bB.inp - OK ( 0.69 sec) c_10_Bi2Te3.inp - OK ( 0.04 sec) c_10_bO2.inp - OK ( 0.03 sec) c_10_CaC6.inp - OK ( 0.04 sec) c_10_caswellsiverite.inp - OK ( 0.07 sec) c_10_Fe7W6.inp - OK ( 0.08 sec) c_10_H3Ho.inp - OK ( 0.11 sec) c_10_hgraphite.inp - OK ( 0.03 sec) c_10_LiNbO3.inp - OK ( 0.07 sec) c_10_Mo2B5.inp - OK ( 0.07 sec) c_10_omega.inp - OK ( 0.05 sec) c_10_WC.inp - OK ( 0.03 sec) c_12_Al2CdS4.inp - OK ( 0.05 sec) c_12_BPO4.inp - OK ( 0.12 sec) c_13_MoNi4.inp - OK ( 0.06 sec) c_13_PdS.inp - OK ( 0.07 sec) c_13_Te4Ti5.inp - OK ( 0.10 sec) c_14_cristaobalite.inp - OK ( 0.06 sec) c_14_keatite.inp - OK ( 0.19 sec) c_14_ST12.inp - OK ( 0.05 sec) c_15_BaS3.inp - OK ( 0.03 sec) c_15_chalcopyrite.inp - OK ( 0.06 sec) c_15_PZT.inp - OK ( 0.06 sec) c_15_stannite.inp - OK ( 0.07 sec) c_17_Al2Cu.inp - OK ( 0.05 sec) c_17_Al3Ti.inp - OK ( 0.05 sec) c_17_Al3Zr.inp - OK ( 0.05 sec) c_17_Al4Ba.inp - OK ( 0.06 sec) c_17_anatase.inp - OK ( 0.04 sec) c_17_aPa.inp - OK ( 0.03 sec) c_17_AsCuSiZr.inp - OK ( 0.07 sec) c_17_AuCu.inp - OK ( 0.08 sec) c_17_B50.inp - OK ( 0.26 sec) c_17_bBeO.inp - OK ( 0.05 sec) c_17_BCT5Si.inp - OK ( 0.04 sec) c_17_bNp.inp - OK ( 0.04 sec) c_17_bSn.inp - OK ( 0.03 sec) c_17_bU.inp - OK ( 0.06 sec) c_17_Cu2Sb.inp - OK ( 0.04 sec) c_17_CuTi3.inp - OK ( 0.04 sec) c_17_Ga2Hf.inp - OK ( 0.06 sec) c_17_gCuTi.inp - OK ( 0.04 sec) c_17_HoCoGa5.inp - OK ( 0.05 sec) c_17_In2S3.inp - OK ( 0.10 sec) c_17_In.inp - OK ( 0.02 sec) c_17_Ir3Si.inp - OK ( 0.10 sec) c_17_Mn12Th.inp - OK ( 0.07 sec) c_17_Mn3O4.inp - OK ( 0.08 sec) c_17_MoB.inp - OK ( 0.05 sec) c_17_MoSi2.inp - OK ( 0.04 sec) c_17_N2.inp - OK ( 0.03 sec) c_17_NbNi8.inp - OK ( 0.09 sec) c_17_NbP.inp - OK ( 0.05 sec) c_17_PbO.inp - OK ( 0.03 sec) c_17_PPr4.inp - OK ( 0.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-sym-1 (132 of 217) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-dm-ls-scf-2 (141 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679E+00 OK ( 11.48 sec) ch3.inp 2.83902801E+01 OK ( 4.80 sec) ch4-admm.inp -7.10694864E+00 OK ( 9.97 sec) h2o.inp 1.26297507E+01 OK ( 3.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-hfx-stress (125 of 217) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-cdft-4-2 (142 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731283686 OK ( 8.91 sec) H2_tz2p_lri_diag.inp -1.05776908391381 OK ( 2.85 sec) H2_tz2p_lri_ot.inp -1.10263848157476 OK ( 2.79 sec) O2_opt_lribas.inp 0.0001055025 OK ( 3.77 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 3.52 sec) O2_debug_ints.inp - OK ( 3.25 sec) H2O_lri_stress.inp -17.14960221353768 OK ( 2.06 sec) H2O_lri_inv_autoselect.inp -17.14529622380719 OK ( 1.01 sec) H2O_lri_shg.inp -10.25090613732852 OK ( 1.41 sec) H2O_lri_molopt.inp -17.16069005202292 OK ( 10.95 sec) H2O_lri_ppl.inp 0.00096169 OK ( 9.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-lrigpw (115 of 217) done in 53.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246289280 OK ( 5.78 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246289280 OK ( 5.92 sec) CH3-BP-NONE.inp -7.36784986949241 OK ( 5.85 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794174099 OK ( 6.56 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 5.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-admm-1 (126 of 217) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/DFTB/regtest-nonscc (143 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/LIBTEST test_01.inp - OK ( 4.31 sec) test_02.inp - OK ( 1.50 sec) test_pw.inp - OK ( 0.20 sec) test_pw_02.inp - OK ( 0.01 sec) test_pw_03.inp - OK ( 0.01 sec) test_pw_04.inp - OK ( 11.51 sec) test_pw_05.inp - OK ( 0.01 sec) test_cp_fm_gemm_01.inp - OK ( 0.10 sec) test_cp_fm_gemm_02.inp - OK ( 0.12 sec) eig.inp - OK ( 0.01 sec) dbcsr_mm_blas.inp - OK ( 0.09 sec) dbcsr_multistack.inp - OK ( 0.22 sec) dbcsr_types.inp - OK ( 0.20 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.36 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.31 sec) dbcsr_blocks_03.inp 21561533688.640675 OK ( 0.31 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.34 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.32 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.17 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.28 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.20 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.31 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.16 sec) dbcsr_io_1.inp - OK ( 0.12 sec) dbcsr_order_N.inp 1910924.8949438259 OK ( 3.77 sec) test_eri_mme_accuracy.inp - OK ( 1.02 sec) test_eri_mme_performance.inp - OK ( 3.76 sec) test_minimax.inp - OK ( 0.57 sec) test_shg_integrals_01.inp - OK ( 1.66 sec) test_shg_integrals_02.inp - OK ( 0.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/LIBTEST (123 of 217) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/SE/regtest-4 (145 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-gapw-3 CO.inp -113.27555193628930 OK ( 3.16 sec) CO_xastpxhh.inp -103.60211898340997 OK ( 8.19 sec) CO_xastpval.inp -113.27555193676164 OK ( 0.62 sec) CO_xastpxhh_loclist.inp -89.94440214366865 OK ( 1.39 sec) CO_xes_core1homo0.inp -112.77416154443812 OK ( 4.02 sec) CO_xes_core0.5.inp -103.51266887220332 OK ( 7.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-gapw-3 (129 of 217) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-2 (144 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-nmr-5 (146 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615057 OK ( 1.56 sec) HeH-cdft-newton-fd1.inp -2.432124886609597 OK ( 5.42 sec) HeH-cdft-md-newton-1-1.inp -2.438122049333294 OK ( 2.81 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661476881 OK ( 3.86 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661476567 OK ( 3.86 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966301756 OK ( 4.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-cdft-4-3 (133 of 217) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QMMM/QS/regtest-shell-pol (147 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.16 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.18 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.20 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.15 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.17 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.21 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.18 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.19 sec) fixed_points.inp 17.200199874623511 OK ( 0.01 sec) mtd_test0.inp -0.752844452927E-02 OK ( 3.00 sec) mtd_test0_hill.inp -0.827793953456E-02 OK ( 2.37 sec) mtd_test0_cuthill.inp -0.876148635054E-02 OK ( 2.94 sec) mtd_test0_hillslow.inp -0.975271933343E-02 OK ( 2.87 sec) mtd_test0_cuthillslow.inp -0.980794744893E-02 OK ( 2.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-15 (139 of 217) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-stress (148 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2148536803 OK ( 3.83 sec) si8_lsd_broy_wc_list.inp 992.1692766948 OK ( 3.45 sec) si8_lsd_broy_wc_list_rst.inp 991.9475503400 OK ( 3.55 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 3.56 sec) c8_kerker.inp -44.11857062837851 OK ( 0.80 sec) c8_pmix.inp -43.56688833744323 OK ( 0.92 sec) c8_pmix_gapw.inp -41.11266625407768 OK ( 1.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-gpw-6-3 (138 of 217) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-hirshfeld (149 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 0.88 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 1.50 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 0.89 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 0.84 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 0.85 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 1.11 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 0.46 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 0.82 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 0.41 sec) H2-rtp-efield.inp -0.82968796540245 OK ( 1.40 sec) H2-emd-efield.inp -0.894866854822E+00 OK ( 1.72 sec) H2-emd-efield-ramp.inp -0.886674608725E+00 OK ( 1.79 sec) H2-emd-efield-custom.inp -0.902238072010E+00 OK ( 1.53 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349550 OK ( 0.89 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701467544 OK ( 2.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-rtp-2 (137 of 217) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QMMM/QS/regtest-image (150 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 1.11 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 1.04 sec) water_3_dist.inp -0.146090953012E-03 OK ( 1.06 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.23 sec) water_hbonds_dist.inp 0.757996144597E-04 OK ( 1.03 sec) ethene.inp 0.300193181240E-02 OK ( 0.18 sec) butane.inp 0.465913117368E-01 OK ( 0.64 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.09 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.25 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.34 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.26 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.24 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.25 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.21 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.23 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.11 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.31 sec) h2po4.inp -0.793833783008E+01 OK ( 0.69 sec) multi_psf.inp -0.379512460146E+01 OK ( 1.67 sec) multi_frag.inp -0.417322869047E+01 OK ( 3.50 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 2.99 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.08 sec) water_intern.inp 0.326709021725E-02 OK ( 0.04 sec) argon_msst.inp 0.400621469679E+03 OK ( 0.09 sec) argon_msst_damped.inp 0.393987889378E+03 OK ( 0.08 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-2019-02-17_19-02-23/tests/Fist/regtest-1-2 (134 of 217) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/NEB/regtest-4 (151 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.006619055781798 OK ( 16.15 sec) RI_laplace_MP2_CH3.inp -7.261684323126700 OK ( 18.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-ri-laplace-mp2 (131 of 217) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-meta (152 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.34 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.46 sec) H+.inp 0.016349647995117 OK ( 0.53 sec) ef.inp 0.000237442973528 OK ( 0.01 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.23 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.08 sec) multipole_charge.inp -15.287642442896619 OK ( 0.04 sec) multipole_charge_check.inp -15.287641646632457 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 ( 0.03 sec) multipole_zero.inp 0.113890035603409 OK ( 0.02 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 1.97 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 1.64 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855536 OK ( 1.47 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717447 OK ( 2.70 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400946 OK ( 0.93 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 0.95 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783034 OK ( 4.51 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514105129 OK ( 3.24 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.20 sec) multipole_charge.dbg_f_real.inp -0.445548301020534 OK ( 1.32 sec) multipole_charge.dbg_f_rec.inp -0.448621623307337 OK ( 0.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-1-3 (135 of 217) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-mp2-2 (153 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509169301586 OK ( 0.34 sec) ace_ala_nme_pm6_01.inp -67.527159993648411 OK ( 1.38 sec) ace_ala_nme_pm6_02.inp -67.527159993648183 OK ( 1.39 sec) ace_ala_nme_pm6_03.inp -67.527159993648183 OK ( 1.34 sec) ace_ala_nme_pm6_04.inp -67.527160019355051 OK ( 0.79 sec) ace_ala_nme_pm6_05.inp -67.527160019355051 OK ( 0.80 sec) ace_ala_nme_pm6_06.inp -67.527160019355051 OK ( 0.89 sec) ace_ala_nme_pm6_07.inp -67.527158137102333 OK ( 1.23 sec) ace_ala_nme_pm6_08.inp -67.527152105364166 OK ( 1.53 sec) ace_ala_nme_pm6_09.inp -67.527151779888754 OK ( 1.35 sec) ace_ala_nme_pm6_10.inp -67.527164560790197 OK ( 0.74 sec) ace_ala_nme_pm6_11.inp -67.527164613976765 OK ( 0.86 sec) ace_ala_nme_pm6_12.inp -67.527164857033085 OK ( 0.95 sec) H2O-32-dftb-trs4.inp -32.574186155822048 OK ( 0.27 sec) H2O-32-dftb-ls-5.inp -65.156508930405820 OK ( 0.31 sec) H2O-32-dftb-ls-6.inp -65.156509169301586 OK ( 0.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-dm-ls-scf-2 (141 of 217) done in 19.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38600291155890 OK ( 10.33 sec) 2H2O_dpa_2.inp -34.38595423241640 OK ( 10.12 sec) 2H2O_dpa_3.inp -34.38555801060370 OK ( 10.63 sec) 2H2O_dpa_4.inp -34.32111674859254 OK ( 7.84 sec) 2H2O_dpa_5.inp -34.38555810637383 OK ( 14.35 sec) 2H2O_dpa_6.inp -34.32111664121314 OK ( 12.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-lrigpw-2 (116 of 217) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-gpw-2-1 (155 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581145 OK ( 2.62 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728379 OK ( 3.69 sec) CH3-hybrid-handh-lsd.inp -39.50416074421448 OK ( 3.28 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535643 OK ( 3.38 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303291 OK ( 3.55 sec) NE-hybrid-HSE03-lda.inp -128.91384797313984 OK ( 3.43 sec) NE-hybrid-HSE06-lda.inp -128.80112152310463 OK ( 3.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-hybrid-2 (140 of 217) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-dft-vdw-corr-1 (156 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.07 sec) ch2o-2.inp -5.82159061359820 OK ( 0.11 sec) ch2o-3.inp -5.81373413468792 OK ( 0.12 sec) ch2o-r.inp -5.81373413468792 OK ( 0.12 sec) h2-1.inp -0.70875565358819 OK ( 0.02 sec) h2-2.inp -0.70875565358819 OK ( 0.03 sec) h2-3.inp -0.70875565358819 OK ( 0.04 sec) h2-4.inp -0.71042952969308 OK ( 0.10 sec) h2o-32_1.inp -131.08636939008764 OK ( 0.54 sec) h2o-32_2.inp -131.07999691054351 OK ( 0.72 sec) h2o-32_3.inp -131.07520911566397 OK ( 0.37 sec) h2o-32_4.inp -131.07520911521172 OK ( 2.24 sec) MoS.inp -2.99616182900092 OK ( 0.34 sec) n2.inp -4.86560729572791 OK ( 0.46 sec) s2.inp -4.83731808711857 OK ( 0.10 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.12 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.38 sec) h2o-32_atprop.inp -131.08636939008764 OK ( 0.53 sec) co2_1.inp -8.55586246566686 OK ( 0.04 sec) co2_2.inp -8.55586246566685 OK ( 0.07 sec) co2_3.inp -8.55586246566685 OK ( 0.04 sec) si_kp1.inp -10.06358203475393 OK ( 0.60 sec) si_kp2.inp - OK ( 7.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/DFTB/regtest-nonscc (143 of 217) done in 20.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615057 OK ( 1.44 sec) HeH-cdft-newton-fd1backward.inp -2.80098998945586 OK ( 1.42 sec) HeH-cdft-newton-fd2.inp -2.71319830108793 OK ( 1.76 sec) HeH-cdft-newton-fd1central.inp -2.76357413913448 OK ( 1.76 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852506425485 OK ( 4.97 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516497 OK ( 1.61 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211811928644 OK ( 6.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-cdft-4-2 (142 of 217) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-gpw-9 (158 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QMMM/DFTB/regtest (157 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/SE/regtest-4 4ring1.inp -596.99320482591850 OK ( 1.71 sec) 4ring2.inp -596.99253724934692 OK ( 1.63 sec) 5ring1.inp -747.21035426293361 OK ( 1.77 sec) 5ring2.inp -747.21035426293633 OK ( 1.47 sec) 5ring3.inp -747.20965558445380 OK ( 1.53 sec) 6ring1.inp -896.90110401254890 OK ( 1.73 sec) 6ring2.inp -896.90118006227283 OK ( 1.75 sec) 6ring3.inp -896.90058084918223 OK ( 1.77 sec) 6ring4.inp -896.90057395781832 OK ( 1.95 sec) 6ring5.inp -896.90289461259965 OK ( 1.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/SE/regtest-4 (145 of 217) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-ot-refine-2 (154 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QMMM/QS/regtest-gapw (159 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429180595 OK ( 8.11 sec) input_shell.inp -178.836492432734161 OK ( 8.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QMMM/QS/regtest-shell-pol (147 of 217) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-cdft-4-1 (160 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641576940 OK ( 0.35 sec) htest_2.inp -17.14603641576939 OK ( 0.43 sec) htest_3.inp -17.14603641576940 OK ( 0.46 sec) htest_4.inp -17.14603641576940 OK ( 0.32 sec) htest_5.inp -17.14603641576939 OK ( 0.33 sec) htest_6.inp -17.14603641576940 OK ( 0.48 sec) htest_7.inp -17.13771713040778 OK ( 0.39 sec) htest_8.inp -17.13771713040777 OK ( 0.40 sec) htest_9.inp -17.13771713040776 OK ( 0.65 sec) hlsd_1.inp -16.81101156919301 OK ( 0.91 sec) hlsd_2.inp -16.81101156919301 OK ( 1.22 sec) hlsd_3.inp -16.81101156919300 OK ( 0.99 sec) hlsd_4.inp -16.81101156919301 OK ( 0.80 sec) hlsd_5.inp -16.81101156919301 OK ( 0.98 sec) hlsd_6.inp -16.80070757657568 OK ( 1.00 sec) hlsd_7.inp -16.80070757657567 OK ( 0.93 sec) hlsd_8.inp -16.80070757657568 OK ( 1.24 sec) hlsd_9.inp -16.80070757657569 OK ( 1.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-hirshfeld (149 of 217) done in 20.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 2.18 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 2.01 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 1.35 sec) o2-gapw-uks-1.inp 0.754484E+03 OK ( 5.32 sec) o2-gapw-uks-3.inp 0.106827E+04 OK ( 5.59 sec) o2-gapw-uks-4.inp 0.766312E+03 OK ( 3.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-nmr-5 (146 of 217) done in 22.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.432173E-02 OK ( 2.00 sec) LiH-stress-lda-uks.inp -5.413E-02 OK ( 3.77 sec) LiH-stress-pbe-rks.inp 3.105924E-01 OK ( 3.03 sec) LiH-stress-pbe-uks.inp 1.151E-01 OK ( 6.69 sec) SiC-stress-pbe-nlcc.inp -1.846324E+01 OK ( 2.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-stress (148 of 217) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-1-1 (162 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.26 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.29 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 ( 0.12 sec) H2O-32_SPME_res_2.inp -0.589934803324E+00 OK ( 0.09 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.08 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.08 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.23 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.09 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.55 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.13 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.11 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.23 sec) water_IPBV.inp -0.774426618721E+01 OK ( 0.62 sec) water_IPBV_flex.inp -0.642809999464E+01 OK ( 0.57 sec) sod.inp 0.119421504330E+02 OK ( 0.16 sec) sod2.inp 0.119421504330E+02 OK ( 0.16 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 0.66 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 0.81 sec) nacl_wat.inp -0.911029622425E+01 OK ( 2.32 sec) H2O-ST_debug.inp 0.0000019832 OK ( 4.01 sec) H2O-32_SPME_fixed_clv.inp -0.802202744326E-04 OK ( 0.20 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.21 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 3.65 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 3.60 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-2 (144 of 217) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-14 (164 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-chi-1 (163 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QMMM/QS/regtest-4 (161 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.23 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.12 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.16 sec) wdimmc_nonscc.inp -4.10169797261567 OK ( 0.11 sec) epc_1.inp -4.07357205844602 OK ( 0.21 sec) epc_2.inp -4.07355023693330 OK ( 0.11 sec) epc_3.inp -4.10500910796087 OK ( 0.12 sec) epc_4.inp -4.07358020377115 OK ( 0.16 sec) fdeb_1.inp - OK ( 0.91 sec) fdeb_2.inp - OK ( 0.79 sec) fdeb_3.inp - OK ( 0.63 sec) fdeb_4.inp - OK ( 0.90 sec) fdeb_5.inp - OK ( 0.62 sec) fdeb_6.inp - OK ( 0.94 sec) fdeb_7.inp - OK ( 1.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QMMM/DFTB/regtest (157 of 217) done in 12.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976103 OK ( 3.93 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976103 OK ( 4.63 sec) Cu-H2-qmmm-image-2.inp -1.15440438006409 OK ( 4.28 sec) Cu-H2-qmmm-image-3.inp -1.11673069976121 OK ( 6.66 sec) Cu-H2-qmmm-image-4.inp -1.11520145054302 OK ( 1.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QMMM/QS/regtest-image (150 of 217) done in 24.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390000E+02 OK ( 17.60 sec) acid_water_meta.inp -79.84585655592815 OK ( 3.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-meta (152 of 217) done in 22.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.524137 OK ( 4.69 sec) H2-vib_tc.inp -5.75148845 OK ( 4.63 sec) H2O-2.inp -17.14619644954590 OK ( 0.78 sec) H2O-3.inp -17.14553123459408 OK ( 0.83 sec) H2O-4.inp -17.14677584574920 OK ( 0.80 sec) ZrO.inp -62.20520122489680 OK ( 0.49 sec) Ar-12.inp -21.04251999575906 OK ( 0.83 sec) Ar-13.inp -21.12624107439709 OK ( 0.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-gpw-2-1 (155 of 217) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-cdft-1 (167 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-10 (165 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117666934 OK ( 0.29 sec) h2o_ot_chol_diis_1.inp -17.13847256793131 OK ( 0.32 sec) h2o_ot_lwdn_1.inp -17.09607220195586 OK ( 0.25 sec) h2o_ot_lwdn_diis_1.inp -17.13832134599279 OK ( 0.32 sec) o2_ot_chol_1.inp -31.70785812512161 OK ( 0.52 sec) o2_ot_chol_diis_1.inp -31.82229826057909 OK ( 0.56 sec) o2_ot_lwdn_1.inp -31.70373819277021 OK ( 0.35 sec) o2_ot_lwdn_diis_1.inp -31.81621403028392 OK ( 0.43 sec) h2o_ot_precond_2.inp -15.99989407894977 OK ( 0.11 sec) h2o_ot_precond_3.inp -15.99989407894976 OK ( 0.11 sec) h2o_ot_precond_5.inp -15.99918948158305 OK ( 0.11 sec) h2o_ot_precond_6.inp -15.99918948158303 OK ( 0.11 sec) h2o_ot_precond_7.inp -15.97103079410609 OK ( 0.12 sec) h2o_ot_precond_8.inp -15.97103079410610 OK ( 0.11 sec) h2o_ot_precond_10.inp -16.03148125381919 OK ( 0.10 sec) h2o_ot_precond_11.inp -16.03148125381919 OK ( 0.12 sec) no_ot_precond_2.inp -24.42342773825242 OK ( 0.17 sec) no_ot_precond_3.inp -24.42342773825242 OK ( 0.16 sec) no_ot_precond_5.inp -24.52785846603321 OK ( 0.28 sec) no_ot_precond_6.inp -24.52785846603323 OK ( 0.19 sec) no_ot_precond_7.inp -24.50843741738434 OK ( 0.19 sec) no_ot_precond_8.inp -24.50843741738434 OK ( 0.27 sec) no_ot_precond_10.inp -24.51330398784120 OK ( 0.16 sec) no_ot_precond_11.inp -24.51330398784123 OK ( 0.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-ot-refine-2 (154 of 217) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-ot-refine (166 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-mp2-1 (169 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QMMM/SE/regtest_2 (168 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612482546 OK ( 11.50 sec) H2O-02.inp -17.157097357547695 OK ( 10.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-mp2-2 (153 of 217) done in 24.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260901 OK ( 3.39 sec) 2gly_IT-NEB-CV.inp -1.78745287532795 OK ( 5.14 sec) 2gly_IT-NEB-CV-res.inp -1.79824935522912 OK ( 1.63 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379295014907 OK ( 7.87 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84518850639176 OK ( 6.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/NEB/regtest-4 (151 of 217) done in 27.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.18 sec) pot_input.inp 0.427871243040E-01 OK ( 0.21 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.06 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.04 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.04 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.04 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.04 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.04 sec) gmax.inp -0.108299222629E+01 OK ( 0.10 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.12 sec) argon_muc.inp -0.417066334171E+00 OK ( 0.78 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 0.68 sec) argon.inp -0.211229963864E+00 OK ( 0.53 sec) argon_npt.inp -0.205974024480E+00 OK ( 0.43 sec) water_1.inp 0.374760458659E-02 OK ( 0.61 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.09 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.13 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.07 sec) water_2.inp 0.268336530288E-02 OK ( 0.70 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 0.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-1-1 (162 of 217) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-md-lgvregion (172 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-gapw-2 (170 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10962552566519 OK ( 17.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-gpw-9 (158 of 217) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QMMM/QS/regtest-2-swave (173 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QMMM/QS/regtest-2-erf (171 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 0.48 sec) argon-nose.inp -0.169562375558E+00 OK ( 0.62 sec) argon-csvr.inp -0.170032262039E+00 OK ( 0.82 sec) argon-gle.inp -0.178882251343E+00 OK ( 0.78 sec) argon-gle_r.inp -0.170320310333E+00 OK ( 0.64 sec) water_mm3.inp 0.003534941656640 OK ( 0.01 sec) lamol.inp 0.734695738723E+00 OK ( 1.78 sec) imp_test_11.inp 0.804574647188983 OK ( 0.01 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 ( 0.03 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.02 sec) 12_exvdw_12_exei.inp 1.313453412771052 OK ( 0.02 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 ( 0.02 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 ( 0.02 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.01 sec) ignore.inp -0.911636536623E-06 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-14 (164 of 217) done in 11.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046728138 OK ( 2.25 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973525 OK ( 2.27 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475011 OK ( 6.10 sec) H2O-qmmm-hfx.inp -0.176043379385E+02 OK ( 5.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QMMM/QS/regtest-gapw (159 of 217) done in 18.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615057 OK ( 1.92 sec) HeH-cdft-secant.inp -2.43380161366944 OK ( 2.10 sec) HeH-cdft-broyden-bt1.inp -2.43247404298214 OK ( 3.67 sec) HeH-cdft-broyden-bt2.inp -2.43226496743095 OK ( 3.59 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270790312925 OK ( 2.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-cdft-4-1 (160 of 217) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-cdft-2 (175 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-8 (174 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-almo-eda (176 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052094140 OK ( 2.41 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.24 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.05 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.06 sec) dftd2_t4.inp -0.02785607360072 OK ( 1.73 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.32 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.17 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.30 sec) dftd3src1.inp -0.02610167828267 OK ( 5.79 sec) dftd3src2.inp -0.01190472609911 OK ( 9.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-dft-vdw-corr-1 (156 of 217) done in 25.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.11 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.08 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.06 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.10 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.16 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.06 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 0.42 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 0.52 sec) nh3-meta-2.inp 0.646119453294E-02 OK ( 0.42 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 0.45 sec) nh3-meta-4.inp 0.152944525814E-01 OK ( 0.71 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 0.72 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 0.77 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.21 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 0.71 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 0.66 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 0.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-10 (165 of 217) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-gauss (177 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/SE/regtest-3-3 (178 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 2.46 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 2.23 sec) O2-uks-chi-gpw-1.inp 0.102373E+03 OK ( 4.74 sec) O2-uks-chi-gpw-2.inp 0.102375E+03 OK ( 4.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-chi-1 (163 of 217) done in 17.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668711 OK ( 1.60 sec) water-cdft-1.inp 7.980507208154 OK ( 0.37 sec) water-cdft-2.inp 7.980507208154 OK ( 0.36 sec) water-cdft-3.inp 7.980507208154 OK ( 0.40 sec) water-cdft-4.inp 7.980507208154 OK ( 0.38 sec) water-cdft-5.inp 7.980507208154 OK ( 0.33 sec) water-cdft-6.inp 7.980507208154 OK ( 0.39 sec) water-cdft-9.inp 9.993315307080 OK ( 4.90 sec) water-cdft-7.inp 7.895327942825 OK ( 0.42 sec) water-cdft-8.inp 7.980463707323 OK ( 0.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-cdft-1 (167 of 217) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-ot-1-vib (180 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440731388 OK ( 2.35 sec) crys_per_qmmm_anal.inp -0.03306937241365 OK ( 1.87 sec) crys_per_qmmm_spln.inp -0.03306936676700 OK ( 2.12 sec) crys_per_qmmm_none.inp -0.08375440731412 OK ( 1.26 sec) acn-qmmm-re.inp -14.78512402428078 OK ( 0.61 sec) acn-conn-1.inp -291.98859623987528 OK ( 2.71 sec) wat_nacl.inp -16.691503876219251 OK ( 2.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QMMM/QS/regtest-4 (161 of 217) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-all-electron (181 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830622523 OK ( 0.76 sec) h2o_ot_refine_2.inp -17.09533893326595 OK ( 0.73 sec) h2o_ot_refine_diis_1.inp -17.16034285285233 OK ( 0.84 sec) h2o_ot_refine_diis_2.inp -17.13286784413786 OK ( 0.90 sec) o2_ot_refine_1.inp -31.50322326962441 OK ( 1.32 sec) o2_ot_refine_2.inp -31.29867256671145 OK ( 1.32 sec) o2_ot_refine_diis_1.inp -31.68975974949590 OK ( 1.53 sec) o2_ot_refine_diis_2.inp -31.26277230138733 OK ( 1.57 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 1.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-ot-refine (166 of 217) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-hybrid-1 (182 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 0.48 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 0.61 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 0.50 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 0.47 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.48 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 0.53 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 0.43 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 0.67 sec) Si_tersoff_qmmm.inp -3418.06809308961238 OK ( 4.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QMMM/SE/regtest_2 (168 of 217) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-epr-2 (179 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/FARMING/regtest-1 (183 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235012396 OK ( 6.00 sec) Li.inp -7.442887463667666 OK ( 8.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-mp2-1 (169 of 217) done in 16.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130708 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329912 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208430418 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743675 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733718 OK ( 0.35 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918724425 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301941 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786991166 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974590 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888606 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760650 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635717047 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153532482 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491835 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954617378 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259602524 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799581 OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QMMM/QS/regtest-2-swave (173 of 217) done in 11.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/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 ( 0.28 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560862245 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633920 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602230405 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653664 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584684 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178599 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069126080 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474165067 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340555360 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093563 OK ( 0.35 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456139047 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773840 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146546 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718382165 OK ( 0.43 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753631509 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QMMM/QS/regtest-2-erf (171 of 217) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/FE/regtest-1 (184 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350376127469 OK ( 1.14 sec) langevin_regions-2.inp -34.29677997265437 OK ( 1.22 sec) langevin_regions-3.inp -34.28350376127468 OK ( 1.25 sec) langevin_regions-4.inp -34.28727275621165 OK ( 1.25 sec) langevin_regions-5.inp -34.36743837328400 OK ( 1.65 sec) langevin_regions-6.inp -34.36335765695711 OK ( 1.61 sec) langevin_regions-7.inp -34.37404052082777 OK ( 1.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-md-lgvregion (172 of 217) done in 12.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994162 OK ( 1.19 sec) NO2-ROKS.inp -203.77833570926924 OK ( 2.75 sec) C-levelshift.inp -37.44694658478152 OK ( 1.43 sec) H2-pbe-restart-run.inp -0.60698327541571 OK ( 4.37 sec) H2-pbe-restart-rerun.inp -0.60698327541577 OK ( 1.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-gapw-2 (170 of 217) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-9 (185 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-as (188 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-11 (187 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/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 ( 0.02 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 ( 0.02 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-2019-02-17_19-02-23/tests/Fist/regtest-gauss (177 of 217) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-ot-refine-3 (186 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-rtp-1 (189 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615057 OK ( 1.53 sec) He+-noconstraint.inp -2.05007934458371 OK ( 0.43 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.46 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.41 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.40 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.39 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.46 sec) HeH-cdft-9.inp 0.000000000000 OK ( 0.52 sec) HeH-cdft-5.inp 0.1451730892952 OK ( 0.92 sec) HeH-cdft-6.inp 0.1451730892952 OK ( 0.83 sec) HeH-cdft-7.inp 0.1451730892952 OK ( 0.75 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.53 sec) HeH-cdft-10.inp 0.000000000000 OK ( 0.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-cdft-2 (175 of 217) done in 12.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073641169 OK ( 10.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-almo-eda (176 of 217) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-13 (190 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/FARMING/regtest-1 farming-1.inp - OK ( 0.58 sec) farming-2.inp - OK ( 0.45 sec) farming-3.inp - OK ( 0.57 sec) farming-4.inp - OK ( 0.47 sec) farming-5.inp - OK ( 0.53 sec) farming-6.inp - OK ( 0.45 sec) farming-7.inp - OK ( 0.54 sec) farming-8.inp - OK ( 0.48 sec) farming-9.inp - OK ( 0.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/FARMING/regtest-1 (183 of 217) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-nmr-3 (191 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/NEB/regtest-2 (192 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 2.64 sec) G87_2.inp -0.145433971013E+01 OK ( 2.57 sec) G96.inp -0.136974966200E+01 OK ( 2.56 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 2.43 sec) water.inp -0.217671791223E-04 OK ( 0.68 sec) water_vel.inp 0.326955141887E-03 OK ( 0.66 sec) water_2.inp 0.210987116850E-02 OK ( 0.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-8 (174 of 217) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-cdft-3-1 (193 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.22 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.25 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.23 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.20 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.25 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.21 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.24 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.24 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.23 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.21 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.25 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.24 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-11 (187 of 217) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-mom-1 (194 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377880895 OK ( 1.51 sec) wfn_ex2.inp -636.12635360967988 OK ( 1.34 sec) wfn_ex3.inp -636.12635356504154 OK ( 1.63 sec) wfn_ex4.inp -636.12635359100955 OK ( 1.77 sec) H2O-4.inp -636.04298707629414 OK ( 2.35 sec) LiH.inp 1.045281E+01 OK ( 1.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/SE/regtest-3-3 (178 of 217) done in 12.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.39 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.29 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.23 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.43 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.39 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.25 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.39 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.25 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.21 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.27 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.26 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.22 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-9 (185 of 217) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-kind (196 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/NEB/regtest-1 (195 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715681654 OK ( 0.41 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715681653 OK ( 0.49 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200231909 OK ( 0.68 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200231914 OK ( 0.70 sec) h2o_ot_refine_3.inp -17.08884672062652 OK ( 0.28 sec) h2o_ot_refine_4.inp -17.11857283462034 OK ( 0.25 sec) o2_ot_refine_3.inp -31.60858514412411 OK ( 0.41 sec) o2_ot_refine_4.inp -31.58768162894825 OK ( 0.45 sec) h2o_ot_precond_1.inp -16.05766867320427 OK ( 0.14 sec) h2o_ot_precond_2.inp -16.06790080245652 OK ( 0.12 sec) h2o_ot_precond_3.inp -16.02559849773785 OK ( 0.16 sec) h2o_ot_precond_4.inp -15.85782186381702 OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-ot-refine-3 (186 of 217) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-pao-3 (197 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088573 OK ( 2.54 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104153 OK ( 2.41 sec) H2O-hybrid-pbe0.inp -76.31995335312666 OK ( 2.57 sec) H2O-hybrid-b3lyp.inp -76.37338940401854 OK ( 2.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-hybrid-1 (182 of 217) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/optimize_input/regtest-1 (198 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 5.54 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 2.25 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 2.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-epr-2 (179 of 217) done in 13.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564988 OK ( 1.47 sec) H2plus-rtp-1.inp -0.52809706564988 OK ( 0.74 sec) H2-rtp.inp -0.90223968349591 OK ( 0.85 sec) H2-emd.inp -0.902240019418E+00 OK ( 1.06 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 0.83 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 1.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-rtp-1 (189 of 217) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-properties/resp (200 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 1.62 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 2.57 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 7.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-all-electron (181 of 217) done in 13.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.07 sec) driver.inp 0.1072347063760515E+03 OK ( 0.32 sec) driver-restart.inp 0.1076965059321604E+03 OK ( 0.38 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/optimize_input/regtest-1 (198 of 217) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-nmr-2 (201 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/SE/regtest-3-1 (202 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-spin-spin-1 (199 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-13 pc-222.inp -0.105177118522E+02 OK ( 6.40 sec) check_ex_14.inp 0.005020140884419 OK ( 0.05 sec) test_ex_14.inp 0.005020140884419 OK ( 0.06 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.05 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 ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-13 (190 of 217) done in 9.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-as h2o.inp -17.12434837099558 OK ( 1.83 sec) be.inp -14.49107600944465 OK ( 7.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-as (188 of 217) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-field (203 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153457 OK ( 0.78 sec) He_pao_initguess_exp.inp -2.888972913350901 OK ( 0.51 sec) He_pao_initguess_fock.inp -2.888972913350901 OK ( 0.46 sec) He_pao_initguess_rotinv.inp -2.888972913350901 OK ( 0.51 sec) He_pao_initguess_gth.inp -2.888972913350901 OK ( 0.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-pao-3 (197 of 217) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/FE/regtest-3 (204 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-optbas (205 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555821 OK ( 0.43 sec) H-0.inp -0.319258384771667 OK ( 0.06 sec) H2-0.inp -0.993280881213762 OK ( 0.12 sec) H2.inp -0.037305167769230 OK ( 0.10 sec) H2O-MNDO.inp -12.913048351744976 OK ( 0.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/SE/regtest-3-1 (202 of 217) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-linearscaling (206 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615057 OK ( 1.41 sec) HeH-cdft-state-1.inp 0.048406444523 OK ( 1.96 sec) HeH-cdft-state-2-reversed.inp -1.819391902440 OK ( 2.13 sec) HeH-mixed-cdft-reversed-1.inp 616.641603574797 OK ( 0.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-cdft-3-1 (193 of 217) done in 8.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 4.47 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 2.37 sec) no-gapw-nics.inp 0.165144E+05 OK ( 1.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-nmr-3 (191 of 217) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/SWARM/regtest-glbopt-1 (207 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-field efield.inp - OK ( 0.16 sec) dfield.inp - OK ( 0.10 sec) efield_md.inp 0.374760458659E-02 OK ( 0.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/Fist/regtest-field (203 of 217) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604438 OK ( 1.12 sec) 2gly_DIIS-NEB.inp -2.62726002522032 OK ( 1.19 sec) 2gly_DIIS-SD-NEB.inp -0.92697352460277 OK ( 0.88 sec) 2gly_DIIS-SD-2.inp -1.06490775790863 OK ( 0.92 sec) 2gly_DIIS-DNEB.inp -1.91989337360327 OK ( 1.23 sec) 2gly_DIIS-SM.inp 1.75820641299428 OK ( 1.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/NEB/regtest-2 (192 of 217) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/TAMC/regtest (208 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS (209 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775096 OK ( 1.15 sec) 2gly_CI-NEB.inp -0.18925537289844 OK ( 1.14 sec) 2gly_EB-NEB.inp 49.32408422891560 OK ( 1.11 sec) 2gly_IT-NEB.inp 0.38518828458658 OK ( 0.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/NEB/regtest-1 (195 of 217) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/NEB/regtest-3 (210 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-polar (211 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524416964 OK ( 0.69 sec) h2o_pbe_mom_s1.inp -16.95846444424902 OK ( 0.66 sec) h2o_pbe_mom_s2.inp -16.85959056542187 OK ( 0.77 sec) h2o_pbe_mom_s3.inp -16.81975343064440 OK ( 0.66 sec) h2o_pbe_t1.inp -16.96729857609427 OK ( 0.88 sec) h2o_pbe_mom_t2.inp -16.87080862223539 OK ( 0.64 sec) h2o_pbe_mom_t3.inp -16.82720533369756 OK ( 0.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-mom-1 (194 of 217) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.009948 OK ( 1.13 sec) H2O-VIB-MS-INT-2.inp 0.009948 OK ( 1.07 sec) vib-mixed.inp 2160.694012 OK ( 2.43 sec) dip-mixed.inp -17.248506334900590 OK ( 0.86 sec) vib-int-mixed.inp 2284.491113 OK ( 10.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-ot-1-vib (180 of 217) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QMMM/QS/regtest-lrigpw (213 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.50 sec) CH3OH_periodic.inp 2.456029 OK ( 0.50 sec) graphite.inp -1.073313 OK ( 1.19 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.38 sec) graphite_REPEAT.inp 0.006058 OK ( 1.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-properties/resp (200 of 217) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/FE/regtest-2 (214 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-lsroks (212 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 0.47 sec) w3-filter.inp -51.14051793380914 OK ( 0.80 sec) w3-filter-2.inp -78.30555080270767 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-linearscaling (206 of 217) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.20 sec) LJ10_minhop_2.inp -0.28422124E-01 OK ( 0.20 sec) LJ10_mincrawl_1.inp -0.28422410E-01 OK ( 0.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/SWARM/regtest-glbopt-1 (207 of 217) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-fftw (215 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/ATOM/regtest-libxc (216 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-kind ch2o_1.inp -22.56644338703045 OK ( 0.57 sec) ch2o_2.inp -22.56644338703045 OK ( 0.57 sec) ch2o_3.inp -59.93603129436673 OK ( 0.54 sec) ch2o_4.inp -59.93603129436720 OK ( 0.49 sec) ch2o_5.inp -22.56644338703044 OK ( 0.64 sec) ch2o_6.inp -59.93603129436722 OK ( 0.63 sec) ch2o_7.inp -22.56644338703044 OK ( 0.56 sec) ch2o_8.inp -22.56644338703045 OK ( 0.52 sec) ch2o_9.inp -22.56644338703044 OK ( 0.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-kind (196 of 217) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-sto (217 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/ATOM/regtest-libxc C_tpss_libxc.inp -37.642908568791 OK ( 0.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/ATOM/regtest-libxc (216 of 217) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 0.70 sec) ch4-gapw-issc-2.inp 0.1124123675275535E+01 OK ( 0.80 sec) no-gapw-issc-1.inp 0.2411285287902460E+03 OK ( 0.86 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 0.41 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 0.70 sec) he-polar-1.inp 0.136258E+02 OK ( 0.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-spin-spin-1 (199 of 217) done in 6.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 0.81 sec) 2gly_IT-NEB-res.inp 0.38518828458657 OK ( 0.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/NEB/regtest-3 (210 of 217) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026095976 OK ( 1.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QMMM/QS/regtest-lrigpw (213 of 217) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 4.82 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 4.82 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 4.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/FE/regtest-1 (184 of 217) done in 16.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845328 OK ( 0.94 sec) opt-1.inp -.46916008E+03 OK ( 2.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-optbas (205 of 217) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-fftw H2-big-1.inp -28.149134409271142 OK ( 1.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-fftw (215 of 217) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-lsroks O2.inp -31.43642997434278 OK ( 2.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-lsroks (212 of 217) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/TAMC/regtest dimer.inp -31.336010788494800 OK ( 3.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/TAMC/regtest (208 of 217) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 5.52 sec) he2_bug_disp.inp 0.144732E+03 OK ( 0.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-nmr-2 (201 of 217) done in 8.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 3.06 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 1.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/FE/regtest-3 (204 of 217) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 2.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/FE/regtest-2 (214 of 217) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-sto H2O_t1.inp -75.65968909943480 OK ( 2.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-sto (217 of 217) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS C.inp -5.33863059845551 OK ( 4.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS (209 of 217) done in 6.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846816 OK ( 1.83 sec) He2-cdft-diag-1.inp -4.526329437291815 OK ( 2.07 sec) He2-cdft-diag-2.inp -4.526329530761159 OK ( 2.08 sec) He2-mixed-cdft-diag-1.inp 444.493157682007 OK ( 1.50 sec) He2-mixed-cdft-diag-2.inp 0.120864933552 OK ( 1.43 sec) He2-mixed-cdft-diag-3.inp 444.493471275985 OK ( 1.48 sec) He2-mixed-cdft-diag-5.inp 444.493471275986 OK ( 1.58 sec) He2-mixed-cdft-diag-6.inp 34.273313989930 OK ( 1.67 sec) He2-mixed-cdft-diag-7.inp 535.869873289153 OK ( 1.47 sec) He2-cdft-alphabeta-diag-1.inp -3.044689113294234 OK ( 2.00 sec) He2-cdft-alphabeta-diag-2.inp -3.044689418440802 OK ( 1.93 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100789997804 OK ( 1.59 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520378 OK ( 13.58 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492473 OK ( 11.85 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075412479 OK ( 14.95 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550178463 OK ( 12.77 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401529 OK ( 5.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-cdft-diag (136 of 217) done in 83.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-polar h2o_LRraman.inp 0.00613 OK ( 0.37 sec) h2o_LRraman_noort.inp 0.02330 OK ( 2.70 sec) H2O_md_polar.inp 0.63549 OK ( 12.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/tests/QS/regtest-polar (211 of 217) done in 17.00 sec -------------------------------------------------------------------------- xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/Fist/regtest-3/2d_pot.inp.out : Local Curvature = : ref = -0.3582893449 new = -0.5533958425 relative error : 3.52562276e-01 > numerical tolerance = 5e-03 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-02-23 regtesting location last dir: /workspace/cp2k/regtesting/local/ssmp/LAST-local-ssmp --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 1 Number of CORRECT tests 3029 Number of NEW tests 0 Total number of tests 3030 GREPME 0 1 3029 0 3030 X Summary: correct: 3029 / 3030; wrong: 1; 11min Status: FAILED -------------------------------------------------------------------------- Regtest took 631.00 seconds. -------------------------------------------------------------------------- Sun Feb 17 19:12:53 UTC 2019 *************************** testing ended ******************************** EndDate: 2019-02-17 19:12:53+00:00