StartDate: 2019-02-17 19:32:37+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 1.00 seconds. Step took 0.00 seconds. WARNING: (/opt/cp2k-toolchain/scripts/install_elpa.sh, line 24) MPI is disabled, skipping elpa installation Step took 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. 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 19:32:43 UTC 2019 configuration: local-ssmp regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43 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 5.5.0-12ubuntu1) 5.5.0 20171010 Copyright (C) 2015 Free Software Foundation, Inc. GNU Fortran comes with NO WARRANTY, to the extent permitted by law. You may redistribute copies of GNU Fortran under the terms of the GNU General Public License. For more information about these matters, see the file named COPYING =========== CC (ssmp) =========== gcc --version gcc (Ubuntu 5.5.0-12ubuntu1) 5.5.0 20171010 Copyright (C) 2015 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_19-32-43/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 (0x00007ffd99d79000) libjsonfortran.so.7.0 => /opt/cp2k-toolchain/install/json_fortran-7.0.0/lib/libjsonfortran.so.7.0 (0x00007efe7ba08000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.12.1/lib/libsymspg.so.1 (0x00007efe7b7bb000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007efe7b5b7000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007efe7b398000) libfftw3.so.3 => /usr/lib/x86_64-linux-gnu/libfftw3.so.3 (0x00007efe7af96000) libfftw3_omp.so.3 => /usr/lib/x86_64-linux-gnu/libfftw3_omp.so.3 (0x00007efe7ad8f000) libopenblas.so.0 => /usr/lib/x86_64-linux-gnu/libopenblas.so.0 (0x00007efe78ae9000) libgfortran.so.3 => /usr/lib/x86_64-linux-gnu/libgfortran.so.3 (0x00007efe787b8000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007efe7841a000) libgomp.so.1 => /usr/lib/x86_64-linux-gnu/libgomp.so.1 (0x00007efe781eb000) libgcc_s.so.1 => /lib/x86_64-linux-gnu/libgcc_s.so.1 (0x00007efe77fd3000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007efe77be2000) /lib64/ld-linux-x86-64.so.2 (0x00007efe7f15a000) libgfortran.so.4 => /usr/lib/x86_64-linux-gnu/libgfortran.so.4 (0x00007efe77803000) libquadmath.so.0 => /usr/lib/x86_64-linux-gnu/libquadmath.so.0 (0x00007efe775c3000) -------------------------------------------------------------------------- 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_19-32-43/test/UNIT/libcp2k_unittest (1 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-cdft-hirshfeld (2 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-almo-strong (3 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-cdft-5 (4 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-mp2-grad (6 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/Pimd (5 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-kp-2 (7 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-pao-2 (8 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-tddfpt-2 (9 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-p-efield (10 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-mp2-stress (11 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-ri-rpa (12 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/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_19-32-43/tests/QS/regtest-kg (13 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-gpw-8 (15 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-sccs-3 (17 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-gpw-2-3 (16 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615057 OK ( 1.42 sec) He+-noconstraint.inp -2.05007934458371 OK ( 0.42 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.43 sec) HeH-cdft-1.inp 1.135281644087 OK ( 0.46 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.59 sec) HeH-cdft-3.inp 1.197176188900 OK ( 0.62 sec) HeH-cdft-4.inp 1.567706385954 OK ( 0.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-cdft-hirshfeld (2 of 217) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-gpw-5 (18 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-gpw-4 (14 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102482 OK ( 0.55 sec) He2H-cdft-state-1a.inp 1.594524947124 OK ( 1.55 sec) He2H-cdft-state-1b.inp 0.515235783264 OK ( 3.55 sec) He2H-cdft-state-2a.inp 1.994632273696 OK ( 3.03 sec) He2H-cdft-state-2b.inp 1.852668458851 OK ( 1.59 sec) He2H-mixed-cdft-1.inp -6.84813719557616 OK ( 1.18 sec) He2H-mixed-cdft-2.inp -7.90368523841649 OK ( 1.39 sec) He2H-mixed-cdft-3.inp -5.78009324692700 OK ( 0.99 sec) He2H-mixed-cdft-4.inp -6.73674733772680 OK ( 6.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-cdft-5 (4 of 217) done in 24.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665379895255 OK ( 11.36 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667238890012 OK ( 14.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-sccs-3 (17 of 217) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-hfx-2 (20 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-almo-strong atomic-water.inp -33.939454719891785 OK ( 8.42 sec) bn.inp -50.599959228858154 OK ( 9.32 sec) BNH2-sheet.inp -13.641848381243721 OK ( 10.52 sec) FH-chain.strong.inp -98.638850796080732 OK ( 2.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-almo-strong (3 of 217) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/Fist/regtest-7-1 (21 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-hfx (19 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759380189 OK ( 1.26 sec) H2O-sl.inp -16.68704759380183 OK ( 1.78 sec) H2O-lsd-c.inp -16.68704759380189 OK ( 1.80 sec) H2O-lsd-sl.inp -16.68704759380183 OK ( 2.11 sec) H2O-lsd-c_ic.inp -16.68704759380189 OK ( 1.68 sec) H2O-lsd-sl_ic.inp -16.68704759380182 OK ( 2.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-hfx-2 (20 of 217) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-mom-2 (22 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300646945 OK ( 3.10 sec) si8_kerker.inp -31.15224294850919 OK ( 3.06 sec) si8_pulay.inp -31.16058546016111 OK ( 3.27 sec) si8_broy.inp -31.14863007616836 OK ( 2.82 sec) si8_pulay_md.inp -31.16148751725108 OK ( 11.66 sec) si8_pulay_skip.inp -31.16145405088853 OK ( 5.63 sec) si8_pulay_reduce.inp -31.16058546016183 OK ( 2.88 sec) si8_pulay_restore.inp -31.16058546016206 OK ( 2.71 sec) si8_pulay_inverse.inp -31.16058546016074 OK ( 3.16 sec) si8_pulay_inv_dbcsr.inp -31.16058546015946 OK ( 3.23 sec) si8_pulay_off.inp -33.01431207828591 OK ( 3.17 sec) si8_pmix_nosmear_mocubes.inp -31.18760296982244 OK ( 2.90 sec) si8_pulay_mocubes.inp -31.16058546016155 OK ( 2.94 sec) si7c_kerker_test4.inp -32.89092890918082 OK ( 3.65 sec) si7c_kerker_test4_nopmix.inp -32.96309487108206 OK ( 3.59 sec) si7c_pulay_gapw.inp -32.83710556023741 OK ( 4.84 sec) si7c_broy_gapw.inp -32.76991775855271 OK ( 5.24 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474205777 OK ( 6.71 sec) si7c_broy_gapw_a04_restart.inp -32.70494373736452 OK ( 1.36 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168871445 OK ( 6.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-gpw-5 (18 of 217) done in 89.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-gw (23 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764182 OK ( 3.82 sec) hcn_ts_r.inp 0.0841824075 OK ( 3.89 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 3.43 sec) hcn_ts_fix_e.inp -0.0641024111 OK ( 7.63 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 7.39 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 8.69 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 7.88 sec) hcn_md.inp -16.50121471893111 OK ( 5.14 sec) hcn_meta_coord.inp -16.65113632018276 OK ( 5.02 sec) hcn_meta_chaincoord.inp -16.64019903523838 OK ( 5.13 sec) hcn_meta_chaincoord_kind.inp -16.64019903523832 OK ( 5.52 sec) H2O_meta_pop.inp -17.15519750018674 OK ( 5.72 sec) H2O_meta_langevin.inp -17.16840570554553 OK ( 5.95 sec) Au13ico_mtd.inp -433.32355790138752 OK ( 9.35 sec) Au12_rmsd_AB_mtd.inp -397.79481882166982 OK ( 7.13 sec) Au12_rmsd_A_mtd.inp -397.77606915975821 OK ( 6.68 sec) H2O-tpss_lsd.inp -34.34058398102034 OK ( 5.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-gpw-2-3 (16 of 217) done in 110.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-rel (24 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28412117 OK ( 0.39 sec) si8_broy_stm.inp -30.92831595105487 OK ( 3.42 sec) si8_broy_wc.inp 1902.3467590899 OK ( 2.48 sec) si8_broy_wc_crazy.inp 149.4749285604 OK ( 3.03 sec) si8_broy_wc_crazy_ene.inp 154.1072048901 OK ( 2.84 sec) si8_broy_dav_t300.inp -30.97124289403465 OK ( 3.12 sec) si8_broy_dav_t300_r.inp -31.06536104799889 OK ( 4.83 sec) si8_broy_dav_t5000_r.inp -31.15851464009750 OK ( 3.35 sec) si8_broy_dav_t300_lsd.inp -30.97300207092879 OK ( 5.34 sec) si8_broy_std_md.inp -31.06548770704127 OK ( 8.29 sec) si8_broy_dav_md.inp -31.07283550679227 OK ( 8.21 sec) si8_broy_davsparse_md.inp -31.06607603272781 OK ( 7.43 sec) si8_broy_ch.inp -30.95911274380948 OK ( 5.53 sec) mao_1.inp -34.30168601782049 OK ( 10.73 sec) mao_2.inp -34.30168601782023 OK ( 11.22 sec) mao_3.inp -34.30168601782036 OK ( 10.99 sec) mao_4.inp -16.76483187199736 OK ( 11.47 sec) mao_5.inp -17.15424637319669 OK ( 3.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-gpw-8 (15 of 217) done in 112.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-admm-qps (25 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420861006 OK ( 1.86 sec) H2O-field-gopt-lsd.inp -16.84348812830100 OK ( 4.80 sec) H2O-field.inp -15.90320150373307 OK ( 0.62 sec) H2O-field-lsd.inp -15.92914916395201 OK ( 1.23 sec) HF-field.inp -24.70767796237114 OK ( 4.24 sec) HF-field-gopt.inp -24.70292863028889 OK ( 13.33 sec) HF-field-debug.inp - OK ( 23.06 sec) HF-dfilter-debug.inp - OK ( 13.07 sec) HF-dfield-gopt.inp -24.70417205608732 OK ( 9.24 sec) HF-dfield.inp -24.70404339826406 OK ( 4.64 sec) HF-dfield-debug.inp - OK ( 21.37 sec) HF-loc-field.inp -24.70412191165725 OK ( 4.57 sec) HF-loc-field-gopt.inp -24.72100063320896 OK ( 13.40 sec) HF-loc-field-debug.inp - OK ( 10.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-p-efield (10 of 217) done in 131.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-sccs-1 (26 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535885578 OK ( 1.35 sec) H2O-6.inp -17.14603641576941 OK ( 0.59 sec) H2-geo-1.inp -0.58531808516935 OK ( 0.79 sec) H2-geo-2.inp -1.12365243716354 OK ( 2.16 sec) H2-geo-3.inp -1.12364549811055 OK ( 1.60 sec) H2-geo-4.inp -1.09108573590441 OK ( 4.56 sec) H2-geo-5.inp -1.15154865141618 OK ( 13.79 sec) Cu.inp -64.51883502592329 OK ( 0.89 sec) H2O-debug-1.inp -8.12084591824419 OK ( 1.74 sec) H2O-debug-2.inp -16.00183627256370 OK ( 0.68 sec) H2O-debug-3.inp -15.74262975087414 OK ( 0.51 sec) H2O-debug-4.inp -15.74262975087414 OK ( 0.66 sec) C2H4-meta.inp -14.34735860769279 OK ( 0.96 sec) test-pdb.inp -115.77996962493097 OK ( 2.75 sec) H2O+SC.inp - OK ( 2.13 sec) spin_restraint.inp -4.63868802467477 OK ( 2.37 sec) H2O-meta_g.inp -17.16168353864567 OK ( 3.79 sec) H2O-meta_hydro.inp -77.65379785725592 OK ( 4.11 sec) H2O-7.inp -17.14737299477587 OK ( 1.75 sec) H2O_wavelet_free.inp -16.59417144697734 OK ( 1.50 sec) H2O_wavelet_free2.inp -16.58217277102577 OK ( 1.39 sec) H2O_wavelet_XZ.inp -16.58705134777257 OK ( 1.13 sec) NO2-EFG-1.inp 0.2895206349785120E+00 OK ( 0.92 sec) H2O-8.inp -16.99998002341023 OK ( 1.13 sec) H2O-9.inp -17.16151288983609 OK ( 5.54 sec) H.inp -0.40345508311902 OK ( 0.90 sec) basis_none_1.inp -17.10569678703750 OK ( 11.42 sec) basis_none_2.inp -17.11076726662855 OK ( 7.41 sec) cell-1.inp -21.0495583581 OK ( 0.93 sec) cell-2.inp -21.0496558677 OK ( 0.72 sec) He3_multi_ddapc.inp -7.33496693755759 OK ( 1.26 sec) N.inp -9.66927782045850 OK ( 0.52 sec) N_notfixedMM.inp -9.66080047890003 OK ( 0.51 sec) h2o-otdiag.inp -17.09951347001613 OK ( 1.91 sec) h2o-diag.inp -16.10105776220371 OK ( 0.42 sec) h2o-diag-sub.inp -17.10796281400150 OK ( 0.80 sec) h2o-otdiag-lsd.inp -12.43939517292100 OK ( 2.00 sec) H2O-extpot.inp -17.140002715561554 OK ( 4.66 sec) H-extpot.inp 0.367583149161544 OK ( 1.74 sec) H2O-analytic_vee.inp -17.165089831978857 OK ( 6.05 sec) H2O-read_cube.inp -17.165069594465514 OK ( 3.37 sec) 2H2O_meta_welltemp.inp -34.16302155141452 OK ( 2.87 sec) ND3_meta_welltemp.inp -11.80921591725915 OK ( 1.35 sec) H2O-gapw.inp -17.13880431623737 OK ( 1.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-gpw-4 (14 of 217) done in 122.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-kp-1 (27 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812326306 OK ( 0.96 sec) H2O_pao_exp.inp -17.202700832965441 OK ( 6.09 sec) H2O_pao_fock.inp -17.202700809205819 OK ( 16.31 sec) H2O_pao_rotinv.inp -17.202692125242613 OK ( 36.35 sec) H2O_pao_eq_prim.inp -17.202700829851945 OK ( 0.73 sec) H2O_pao_gth.inp -17.202684748184843 OK ( 15.61 sec) H2O_pao_exp_cluster.inp -17.202700830164325 OK ( 0.94 sec) H2O_pao_exp_cluster_sp.inp -17.202701736605391 OK ( 0.80 sec) H2O_pao_exp_sp.inp -17.202700961464590 OK ( 0.74 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 15.11 sec) H2O_pao_exp_hybrid.inp -17.202700830084272 OK ( 3.00 sec) H2O_pao_fock_hybrid.inp -17.202700806798703 OK ( 4.28 sec) H2O_pao_rotinv_hybrid.inp -17.202694072038653 OK ( 12.25 sec) H2O_pao_gth_hybrid.inp -17.202681595944732 OK ( 1.83 sec) H2O_ref2.inp -17.202822380853693 OK ( 1.44 sec) H2O_pao_rotinv_restart.inp -17.202811345534833 OK ( 1.29 sec) H2O_pao_check_grad.inp - OK ( 7.63 sec) H2O_pao_mixing.inp -17.204697953022389 OK ( 12.05 sec) H2O_pao_minimal.inp -17.140031230468161 OK ( 1.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-pao-2 (8 of 217) done in 145.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-kp-3 (28 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-kg H2_MD.inp -3.154885010212976 OK ( 11.70 sec) H2_MD-2.inp -3.154887392470078 OK ( 9.79 sec) H2_MD-3.inp -2.128219383865047 OK ( 6.73 sec) H2-libxc.inp -3.045352311648390 OK ( 0.62 sec) H2-libxc-ot.inp -3.045352311439546 OK ( 2.22 sec) H2-libxc-diag.inp -3.045352311652288 OK ( 1.54 sec) geo-phase-1.inp -2.229629129948215 OK ( 17.62 sec) geo-phase-2.inp - OK ( 0.14 sec) H2_KG-1.inp -3.085715086489011 OK ( 0.81 sec) H2_KG-2.inp -3.226997959888100 OK ( 3.04 sec) H2_H2O-xcLC.inp -18.143825547885850 OK ( 0.88 sec) H2_H2O-xcLLP.inp -18.143534964747051 OK ( 0.91 sec) H2_H2O-xcPW86.inp -18.143043340247036 OK ( 0.96 sec) H2_H2O-xcPW91.inp -18.142668216945413 OK ( 1.07 sec) H2_H2O-xcT92.inp -18.143724634599987 OK ( 0.89 sec) H2_H2O-xcLLP_ec.inp -18.1323810074 OK ( 1.25 sec) H2_H2O_ks.inp -18.130229622911166 OK ( 1.80 sec) H2_H2O_lsks.inp -18.130225854904950 OK ( 1.50 sec) H2_H2O_ec.inp -18.4641086282 OK ( 3.12 sec) H2_H2O_ecprim.inp -18.4071025433 OK ( 2.35 sec) 2H2O_ecmao.inp -34.0838901711 OK ( 11.07 sec) 2H2O_ecmao2.inp -34.5024586833 OK ( 49.46 sec) H2-none.inp -3.359680074340205 OK ( 1.65 sec) H2_H2O-vdW.inp -18.149003390914366 OK ( 1.17 sec) H2_H2O-lri.inp 0.00011458 OK ( 5.82 sec) H2_H2O-kglri.inp -18.315743030539920 OK ( 5.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-kg (13 of 217) done in 152.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-slab (29 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913258754 OK ( 12.23 sec) H2O_sccs_td_cd5_fg.inp -17.23638536454364 OK ( 13.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-sccs-1 (26 of 217) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/ATOM/regtest-pseudo (30 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24953726498480 OK ( 17.99 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94460291504248 OK ( 19.33 sec) h2o_pbe0_admm-none_mom_s2.inp -16.85700206144972 OK ( 25.15 sec) h2o_pbe0_admm-none_t1.inp -16.95601021348503 OK ( 30.13 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87732775152199 OK ( 25.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-mom-2 (22 of 217) done in 121.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/DFTB/regtest-scc (31 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089173 OK ( 1.94 sec) H2O-hfx-2.inp -75.88215405089170 OK ( 2.23 sec) H2O-hfx-3.inp -75.90339016479480 OK ( 2.34 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 6.72 sec) CH-hfx-md-2.inp -0.382647034599E+02 OK ( 6.06 sec) H2O_pw.inp -3.7204188635 OK ( 3.54 sec) 4H2O-disk.inp -301.75610704461673 OK ( 5.80 sec) 4H2O-mix-disk-ram.inp -301.75610704461752 OK ( 5.95 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704461866 OK ( 13.97 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 14.91 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 9.93 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 10.06 sec) H2O-hfx-atprop.inp -16.95511512921175 OK ( 2.00 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 10.00 sec) H2O-hfx-ls-rtp.inp -16.83980778496522 OK ( 5.34 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496521 OK ( 4.78 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 9.07 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 11.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-hfx (19 of 217) done in 133.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 2.08 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 2.23 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 2.39 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 3.39 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 3.26 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 2.33 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 2.32 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 2.33 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.10 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.34 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.35 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 1.04 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.11 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 1.04 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 0.86 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 0.94 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 2.05 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 2.28 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 2.23 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 2.27 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 2.45 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 2.57 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 3.77 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 2.37 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 2.12 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 2.19 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 2.13 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 2.21 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 2.35 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 2.28 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 2.38 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 2.31 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 2.35 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 2.35 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 2.32 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 4.46 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 4.75 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 5.26 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 5.72 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 4.14 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 9.66 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 3.41 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 3.84 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 1.10 sec) UO2-4x4x4-core-shell-debug.inp 0.0000137788 OK ( 2.17 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 1.08 sec) UO2-4x4x4-autofit.inp -948.240950200167845 OK ( 1.22 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.14 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.30 sec) UO2-2x2x2-coord-0.inp -77.461096471996399 OK ( 0.16 sec) UO2-2x2x2-coord-1.inp -77.461096471996399 OK ( 0.16 sec) UO2-2x2x2-coord-2.inp -77.461096471996470 OK ( 0.17 sec) UO2-2x2x2-coord-3.inp -77.461096471996385 OK ( 0.17 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482420373 OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/Fist/regtest-7-1 (21 of 217) done in 135.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-mp2-stress H2O_stress_an.inp -7.88253354E-01 OK ( 39.45 sec) H2O_stress_numdiag_mme.inp -3.41718675E+00 OK ( 29.55 sec) H2_stress_num.inp -5.60066863E-01 OK ( 27.41 sec) H2_stress_num_mme.inp -5.49506490E-01 OK ( 27.47 sec) CH3_stress_an.inp 2.52864400E+00 OK ( 42.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-mp2-stress (11 of 217) done in 169.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-gpw-3 (32 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-kp-3 cc1.inp -45.38964266770500 OK ( 25.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/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_19-32-43/tests/QS/regtest-ot (33 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/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_19-32-43/tests/QS/regtest-gpw-1 (34 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.85331 OK ( 25.85 sec) ch2o_pbe_rks_t_tddfpt.inp 3.17512 OK ( 25.00 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.90427 OK ( 32.40 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.15874 OK ( 26.23 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87158 OK ( 26.81 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.87076 OK ( 21.39 sec) no_pbe_uks_d_tddfpt.inp 0.12287 OK ( 14.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-tddfpt-2 (9 of 217) done in 175.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-rtp-3 (36 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 34.56 sec) Ar_2.inp -1055.79170847236765 OK ( 3.19 sec) Ar_3.inp -1055.30526447111106 OK ( 3.44 sec) Al_1_4.inp -8.27931596226333 OK ( 22.65 sec) H_sym.inp - OK ( 0.79 sec) cc1.inp -45.64761389790394 OK ( 25.01 sec) cc2.inp -46.03625569798457 OK ( 26.36 sec) C_bs.inp -11.26359819449280 OK ( 1.82 sec) C_band1.inp -45.08915810859659 OK ( 8.74 sec) C_band2.inp -45.08915810859661 OK ( 8.70 sec) C_band3.inp -45.08903830930044 OK ( 10.26 sec) ccn1.inp 12.8455 OK ( 7.11 sec) ccn2.inp 12.8456 OK ( 10.92 sec) ccn3.inp 3.7586 OK ( 3.56 sec) ccn4.inp 3.7586 OK ( 6.07 sec) cc2_lri.inp -55.63725191232936 OK ( 17.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-kp-2 (7 of 217) done in 196.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-dft-vdw-corr-3 (37 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-rel h2o-1.inp -75.93975427733861 OK ( 5.04 sec) h2o-2.inp -75.93978939363971 OK ( 4.51 sec) h2o-3.inp -75.94409355540486 OK ( 16.80 sec) h2o-4.inp -75.95928403911557 OK ( 17.70 sec) h2o-5.inp -75.51398967194984 OK ( 16.82 sec) Hg_rel.inp -19596.66535595530149 OK ( 34.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-rel (24 of 217) done in 98.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/Fist/regtest-opt (38 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -17.082601806584645 OK ( 16.39 sec) H2O_grad_gpw.inp -17.082584774796288 OK ( 26.20 sec) H2_H2_no_freeHFX.inp -2.307711033963860 OK ( 7.91 sec) O2_dyn.inp -31.653804574525576 OK ( 25.72 sec) O2_dyn_mme.inp 0.62545275 OK ( 19.49 sec) CH3_dyn_screen.inp -6.789978579474219 OK ( 51.90 sec) MOM_MP2_geoopt.inp -16.795829070661135 OK ( 50.52 sec) H2O_MD_mme.inp -17.056807611536861 OK ( 15.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-mp2-grad (6 of 217) done in 216.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-hfx-block (39 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.160124539933630 OK ( 21.84 sec) RI_RPA_H2O_overlap_metric.inp -17.159915456243436 OK ( 18.10 sec) RI_RPA_CH3.inp -7.416548172701908 OK ( 25.88 sec) RI_RPA_H2O_SYRK.inp -17.160124539933609 OK ( 21.84 sec) RI_RPA_minimax_H_atom.inp -0.510122901484683 OK ( 3.82 sec) RI_RPA_H2O_minimax.inp -17.160123825539049 OK ( 21.70 sec) RI_RPA_H2O_im_time_minimax.inp -17.160043265155352 OK ( 4.26 sec) RI_RPA_H2O_PBE0.inp -17.137291323358813 OK ( 21.09 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.139647828523149 OK ( 23.73 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463745163 OK ( 3.58 sec) RPA_kpoints_H2O.inp -17.366007782955911 OK ( 24.78 sec) RPA_kpoints_H2O_non_zero_group_sizes.inp -17.366007782955890 OK ( 28.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-ri-rpa (12 of 217) done in 224.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-ls-rtp (40 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083552066 OK ( 9.31 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083417576 OK ( 28.69 sec) H2O-ADMMP-OPTX.inp -16.85527517093382 OK ( 2.55 sec) H2O-ADMMS.inp -16.85334183947312 OK ( 3.90 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905326 OK ( 25.90 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257243 OK ( 32.96 sec) O2-triplett-ADMMS.inp -31.21968910662625 OK ( 6.71 sec) H2O-ADMMS-OPTX.inp -16.85655784132828 OK ( 3.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-admm-qps (25 of 217) done in 116.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QMMM/SE/regtest-force-mixing (41 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74956799 OK ( 17.07 sec) hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 17.04 sec) hbn3_1h2o_dipcor_ff.inp 13.98723226 OK ( 17.46 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.32531993 OK ( 16.88 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 15.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-slab (29 of 217) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-xc (42 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105673132 OK ( 29.23 sec) H2plus2_implicit_md.inp -0.480570779543833 OK ( 19.45 sec) Hplus_dbl_cstr_md.inp -0.240556884150051 OK ( 10.28 sec) H2O_dbl_cstr_otcg.inp -17.21985837788912 OK ( 11.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-ps-implicit-2-1 (35 of 217) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-hfx-wfn-fitting (43 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-kp-1 c_1.inp -45.10384660417802 OK ( 7.87 sec) c_2.inp -45.68042106170799 OK ( 18.11 sec) c_3.inp -45.66762356228018 OK ( 10.05 sec) c_4.inp -45.66762356228014 OK ( 10.19 sec) c_5.inp -46.02680478900351 OK ( 5.72 sec) c_6.inp -45.65758013574597 OK ( 6.21 sec) c_gapw.inp -302.06260708401180 OK ( 15.04 sec) c_gapwxc.inp -45.66746891705026 OK ( 12.16 sec) cn_1.inp -49.27303752713922 OK ( 12.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-kp-1 (27 of 217) done in 101.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-tddfpt (44 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718461 OK ( 3.65 sec) wfn_mix_1.inp -16.04727317021719 OK ( 1.47 sec) wfn_mix_2.inp -17.19408422718462 OK ( 6.84 sec) wfn_mix_loc-0.inp -17.18852591875699 OK ( 4.80 sec) wfn_mix_loc-1.inp -16.86459883778930 OK ( 2.83 sec) wfn_mix_loc_mark-0.inp -17.18852591875699 OK ( 5.00 sec) wfn_mix_loc_mark-1.inp -16.75084004876706 OK ( 1.93 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 4.97 sec) H2O-delta-01.inp -16.81088193410585 OK ( 9.21 sec) H2O-delta-02.inp -17.17819891050733 OK ( 4.26 sec) H2O-delta-03.inp -16.81088185881394 OK ( 10.27 sec) H2O-delta-04.inp -17.17819854564469 OK ( 4.30 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 4.98 sec) H2O_added_mos_emd.inp -17.16616425765393 OK ( 2.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-rtp-3 (36 of 217) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-libxc (45 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-gpw-1 Ar.inp -21.04944232945006 OK ( 0.67 sec) NO2_lsd.inp -41.80953286582599 OK ( 2.04 sec) Ar-2.inp -21.04944232945006 OK ( 0.67 sec) Ar-3.inp -21.04610871679238 OK ( 0.45 sec) H2O_tddfpt.inp - OK ( 2.49 sec) H2O-tddfpt-saop.inp -17.25120086999037 OK ( 5.96 sec) Ar-4.inp -21.02354170107186 OK ( 1.36 sec) Ar-5.inp -20.99356122928001 OK ( 0.59 sec) pyridine.inp -57.88808977114640 OK ( 1.59 sec) Ar-12.inp -20.98454527375585 OK ( 0.17 sec) Ar-6.inp -63.10192148105190 OK ( 0.43 sec) Ar-7.inp -63.10192148105185 OK ( 0.32 sec) Ar-8.inp -63.10192148105186 OK ( 0.38 sec) Ar-9.inp -63.29915444324063 OK ( 0.83 sec) Ar-10.inp -63.29916456439324 OK ( 0.67 sec) Ar-11.inp -63.29916456439325 OK ( 0.79 sec) Ar-13.inp -21.19887771998747 OK ( 1.49 sec) K2.inp -0.37652979291129 OK ( 1.24 sec) H2.inp -1.06345574964568 OK ( 0.42 sec) H2O-geoopt.inp -17.15265558923486 OK ( 1.56 sec) H2O-fixed.inp -17.15247383311388 OK ( 1.45 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.56 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.51 sec) H2-inpp.inp - OK ( 0.40 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.43 sec) core_pp_1.inp -17.06757316657722 OK ( 0.24 sec) core_pp_2.inp -16.52445511125475 OK ( 0.56 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.11 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.58 sec) Ar-fine-1.inp -21.10344502369165 OK ( 0.40 sec) H2O-none.inp -17.64549062021286 OK ( 0.23 sec) H2O-noheader.inp -17.64549062021286 OK ( 0.24 sec) h4.t1.inp -2.09271001057167 OK ( 0.36 sec) h4.t2.inp -1.16908577342979 OK ( 0.42 sec) h4.t3.inp -2.02728809228231 OK ( 0.40 sec) h4.t4.inp 2.20545334176726 OK ( 0.43 sec) h4.t5.inp -2.09271001057167 OK ( 0.51 sec) h2.t1.inp -1.13667556231480 OK ( 3.88 sec) h2.t2.inp -1.13667556231479 OK ( 4.00 sec) Li2-0-SCF-PBE.inp -3.49794779473778 OK ( 16.92 sec) Li2-1-nSCF-EV.inp -3.56444711606907 OK ( 0.74 sec) Li2-2-nSCF-EV93.inp -3.88603502173859 OK ( 0.65 sec) Li2-3-nSCF-EV93.inp 0.054495957291 OK ( 0.74 sec) Li2-4-nSCF-EV93.inp -0.128988862489 OK ( 0.68 sec) Ne_debug.inp -34.33457110273915 OK ( 1.69 sec) ghost_md.inp 0.00000000000000 OK ( 1.79 sec) hf.inp -19.51410572393198 OK ( 0.23 sec) He_PBE.inp -1.14398524502663 OK ( 0.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-gpw-1 (34 of 217) done in 75.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-ot C2H4-init.inp -12.67942274233262 OK ( 0.43 sec) C2H4.inp -13.40449179372097 OK ( 1.89 sec) He2_ddapc_constraint.inp -5.12409717641061 OK ( 2.44 sec) He2_ddapc_constraint-2.inp -45.93921594884217 OK ( 2.25 sec) He2_ddapc_constraint-3.inp -6.83736408120858 OK ( 2.52 sec) He2_none.inp -5.14307655580282 OK ( 1.09 sec) He2_none_full_all.inp -5.14633419449010 OK ( 2.45 sec) He2_none_full_single.inp -5.14635296460518 OK ( 2.14 sec) He2_none_full_inverse.inp -5.14635321454050 OK ( 2.05 sec) He2_lumos.inp - OK ( 5.66 sec) H2O-geo-ot-evals.inp -16.79779859561395 OK ( 0.94 sec) H2O-geo-ot-mols.inp -33.56384349082023 OK ( 1.90 sec) H2O-geo-ot-pdos.inp -17.11010057083334 OK ( 3.70 sec) H2O-geo-pdos.inp -17.11090886162136 OK ( 2.97 sec) H2O-geo-pdos_comp.inp -17.11090886166302 OK ( 4.47 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083335 OK ( 5.10 sec) H2O-geo-pdos_comp_list.inp -17.11090886166302 OK ( 4.29 sec) H2O-geo-ot-lumo-all.inp -17.08951226957503 OK ( 3.58 sec) sic_ddapc_rt.inp -13.49756230182430 OK ( 1.03 sec) He2_ddapc_constraint-4.inp -5.11306984458325 OK ( 2.29 sec) H2-BECKE-MD.inp -1.22343353229853 OK ( 8.04 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115980 OK ( 4.66 sec) sic_energy.inp -16.68885651350377 OK ( 0.47 sec) C2H4-elf.inp -13.40989428665442 OK ( 1.28 sec) He_a_xyz.inp -2.79892971636464 OK ( 0.24 sec) He_a_xz.inp -2.79892418663782 OK ( 0.18 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 ( 0.24 sec) He_a_y.inp -2.79893091482718 OK ( 0.32 sec) He_a_z.inp -2.79893091482718 OK ( 0.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-ot (33 of 217) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-ps-implicit-2-2 (46 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.137164502734873 OK ( 22.62 sec) G0W0_H2O_PBE_ev_sc.inp -17.102011700616238 OK ( 22.50 sec) G0W0_H2O_PBE_ev_sc_contour_def.inp -17.102005250322897 OK ( 21.05 sec) G0W0_OH_PBE_ev_sc.inp -16.449688522993327 OK ( 23.28 sec) G0W0_H2O_PBE_ev_sc_RI_HFX.inp -13.159626708387970 OK ( 21.00 sec) G0W0_H2O_PBE_periodic.inp -17.143194694028715 OK ( 10.60 sec) G0W0_H2O_PBE_pade.inp 16.38 OK ( 18.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-gw (23 of 217) done in 143.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-gpw-6-2 (48 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QMMM/QS/regtest-1 (47 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-gpw-3 H+.inp 0.01842623370778 OK ( 0.69 sec) H+.TI.inp 0.01842623370778 OK ( 0.72 sec) He2H-.inp -0.64219584509871 OK ( 0.48 sec) H+-bloechl.inp 0.01842328533384 OK ( 0.49 sec) He2H-bloechl-md.inp -0.53855807719800 OK ( 0.81 sec) He2H-bloechl.inp -0.33998448719897 OK ( 0.35 sec) H2O-bloechl.inp -17.15579833538240 OK ( 2.31 sec) H2O-bloechl-Spl.inp -17.15578542659983 OK ( 2.48 sec) H2O-bloechl-restraint.inp -17.14839328275595 OK ( 3.03 sec) CN.inp 0.751382 OK ( 0.48 sec) rsgrid-dist-1.inp -1.71460240870923 OK ( 2.21 sec) 2H2O_bsse.inp -0.000221 OK ( 1.41 sec) 2H2O_bsse_r.inp -0.000221 OK ( 1.07 sec) 3H2O_bsse.inp -1.271091 OK ( 2.96 sec) 3H2O_bsse_multi_LIST.inp -1.271091 OK ( 2.94 sec) OH-H2O-bsse.inp -0.112213 OK ( 5.82 sec) H2O-langevin-1.inp -17.14549194477158 OK ( 0.96 sec) H2O-langevin-2.inp -17.14566019283183 OK ( 0.61 sec) H2O-ref-1.inp -17.14023455321826 OK ( 0.94 sec) H2O-ref-2.inp -17.14023455852142 OK ( 0.74 sec) H2O-ata.inp -17.14619644954590 OK ( 0.72 sec) CN-lowdin.inp 1.000000 OK ( 0.54 sec) H-ROKS.inp -0.47437344090953 OK ( 0.64 sec) N-ROKS.inp -9.72861898224371 OK ( 0.80 sec) O2-ROKS.inp -31.86289250210091 OK ( 2.80 sec) H+solv1.inp -0.10460403923648 OK ( 1.79 sec) H2O-solv.inp -14.76967241572263 OK ( 1.85 sec) H2O-solv2.inp -14.76967241572263 OK ( 2.06 sec) H2O-xc_none.inp -13.34544335665426 OK ( 1.24 sec) dynamics.inp -15.53408184190616 OK ( 0.38 sec) CH3OH.inp - OK ( 0.74 sec) rsgrid-dist-2.inp -17.15330028497962 OK ( 1.97 sec) rsgrid-dist-3.inp -16.47649111001152 OK ( 1.69 sec) dynamics-2.inp -17.19699427513456 OK ( 2.47 sec) ghost_overlap.inp -17.10554013166118 OK ( 1.47 sec) ghost_overlap_vdw.inp -17.10561530236852 OK ( 1.46 sec) NO2-mulliken.inp 1.000000 OK ( 1.98 sec) NO2-lowdin.inp 1.000000 OK ( 2.40 sec) O2-UKS-GPW-relax_multip.inp -31.86509210046757 OK ( 0.74 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069235403 OK ( 5.49 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209571111 OK ( 10.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/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_19-32-43/tests/Fist/regtest-12 (49 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732554 OK ( 0.25 sec) ch2o-2.inp -5.75087368892706 OK ( 0.11 sec) ch2o-3.inp -5.75463060809440 OK ( 0.30 sec) H+.inp 0.23499952947293 OK ( 0.33 sec) ch2o-4.inp -5.75087369849491 OK ( 0.28 sec) ch2o-5.inp -5.75463063389093 OK ( 0.87 sec) ch2o.inp -5.75087391751536 OK ( 0.11 sec) ch2o-r.inp -5.75087391754637 OK ( 0.09 sec) ch2o-p.inp -5.75087391754636 OK ( 0.12 sec) co.inp -5.04980895105759 OK ( 0.09 sec) h2o-1.inp -130.55701160176173 OK ( 1.92 sec) h2o-2.inp -130.54671489579817 OK ( 1.46 sec) h2o-3.inp -130.53135445145836 OK ( 2.25 sec) h2o-4.inp -130.55701245850983 OK ( 2.13 sec) h2o.inp -130.41378131485669 OK ( 1.05 sec) h2o_hb_corr.inp -12.22019537999129 OK ( 1.48 sec) ch2o-ot1.inp -5.75817760657274 OK ( 0.19 sec) ch2o-ot2.inp -5.60300975790435 OK ( 0.16 sec) ch2o-ot3.inp -5.74238713882779 OK ( 0.16 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.16 sec) ch2o-ot6.inp -5.72519022607778 OK ( 0.12 sec) h2o-5.inp -130.55701160176173 OK ( 2.43 sec) test-lsd.inp -5.75878702495212 OK ( 0.61 sec) fa_atprop.inp -5.75463073188988 OK ( 0.27 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.09 sec) h2o_atprop.inp -130.55609410509896 OK ( 6.62 sec) h2o_md.inp -130.43511524968491 OK ( 4.17 sec) h2o_emd.inp -4.06522754234820 OK ( 1.88 sec) h2o_rtp.inp -4.06552855730937 OK ( 0.63 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 2.70 sec) h2o_hb_corr_1.inp -12.22019537999129 OK ( 1.68 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 1.38 sec) h2o_disp1.inp -130.41378131485669 OK ( 1.20 sec) h2o_disp2.inp -130.75835613183943 OK ( 1.43 sec) h2o_disp3.inp -130.76542984866680 OK ( 5.88 sec) h2o-6.inp -131.25337252595790 OK ( 4.86 sec) h2o-7.inp -131.26536755535366 OK ( 7.33 sec) h2o-atprop1.inp -130.77763634859861 OK ( 8.31 sec) h2o-atprop2.inp -131.68099551186131 OK ( 8.55 sec) h2o-atprop3.inp -131.33465894321790 OK ( 4.69 sec) c_kp1.inp -13.76936383448729 OK ( 9.57 sec) c_kp2.inp -13.76786043591555 OK ( 6.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/DFTB/regtest-scc (31 of 217) done in 103.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-lvlshift (50 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.03330689863472 OK ( 5.51 sec) argon06.inp -85.19494678034607 OK ( 2.68 sec) argon07.inp -85.02985035983626 OK ( 6.17 sec) argon08.inp -85.02799062154801 OK ( 6.09 sec) argon09.inp -85.03363749232176 OK ( 3.26 sec) argon10.inp -85.03362446785528 OK ( 3.81 sec) argon11.inp -84.67837136853493 OK ( 6.73 sec) argon12.inp -84.67843111943695 OK ( 8.46 sec) argon13.inp -84.82011193794331 OK ( 4.89 sec) argon14.inp -84.69943317947252 OK ( 3.00 sec) argon-beef.inp -42.46387625350552 OK ( 10.94 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.37 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 1.93 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 6.02 sec) dftd3bj_t4.inp -84.2983390350 OK ( 4.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-dft-vdw-corr-3 (37 of 217) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-plus_u (51 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543667 OK ( 0.49 sec) geo_opt_cg_2pnt.inp -35.282422123859568 OK ( 0.47 sec) geo_opt_cg_fit.inp -35.282422125840043 OK ( 0.83 sec) geo_opt_cg_gold.inp -35.282422125930857 OK ( 0.78 sec) geo_opt_lbfgs.inp -35.282422125160906 OK ( 0.27 sec) cell_opt_direct_bfgs.inp -35.644084205321633 OK ( 0.58 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340889 OK ( 0.86 sec) cell_opt_direct_cg_gold.inp -35.644084195146760 OK ( 2.37 sec) cell_opt_direct_lbfgs.inp -35.644084204237195 OK ( 0.40 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653720 OK ( 2.56 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084152123959 OK ( 1.29 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203938583 OK ( 3.65 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084204579613 OK ( 2.74 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084201310001 OK ( 1.31 sec) cs_geo_opt_bfgs.inp -34.165775691655021 OK ( 0.38 sec) cs_geo_opt_cg_2pnt.inp -34.165775860241901 OK ( 0.58 sec) cs_geo_opt_cg_fit.inp -34.165775838192282 OK ( 1.16 sec) cs_geo_opt_cg_gold.inp -34.165775835825748 OK ( 1.32 sec) cs_geo_opt_lbfgs.inp -34.165775670048362 OK ( 0.22 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233441 OK ( 0.68 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049027 OK ( 0.63 sec) cs_cell_opt_direct_cg_gold.inp -34.187395868578783 OK ( 2.08 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212150 OK ( 0.33 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767904 OK ( 1.40 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395703592991 OK ( 1.04 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859432172 OK ( 1.79 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395862647875 OK ( 1.35 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395826499092 OK ( 1.14 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266668 OK ( 0.44 sec) cell_sym_cubic.inp -129.122479136380520 OK ( 2.49 sec) cell_sym_hexagonal.inp -129.052065318850680 OK ( 2.93 sec) cell_sym_monoclinic.inp -129.286370332262550 OK ( 2.62 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702802748 OK ( 2.74 sec) cell_sym_none.inp -129.286370338932642 OK ( 2.71 sec) cell_sym_orthorhombic.inp -129.286369452460207 OK ( 2.29 sec) cell_sym_rhombohedral.inp -129.034371050821392 OK ( 1.86 sec) cell_sym_tetragonal_ab.inp -129.236924476160993 OK ( 1.88 sec) cell_sym_tetragonal_ac.inp -129.221951286899241 OK ( 1.82 sec) cell_sym_tetragonal_bc.inp -129.123186086826905 OK ( 2.15 sec) cell_sym_tetragonal.inp -129.236924444245346 OK ( 2.08 sec) cell_sym_triclinic.inp -129.286370336861097 OK ( 2.77 sec) cell_opt_constraint_none.inp -1210.562919201910063 OK ( 1.34 sec) cell_opt_constraint_xy.inp -1210.460826328169787 OK ( 1.52 sec) cell_opt_constraint_z.inp -1210.524637046901262 OK ( 1.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/Fist/regtest-opt (38 of 217) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-embed (52 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104414315 OK ( 12.12 sec) H2-block-02.inp -5.92585104414315 OK ( 11.58 sec) H2-block-03.inp -5.92585104414315 OK ( 11.98 sec) H2-block-04.inp -5.92585104414315 OK ( 11.83 sec) H2-block-05.inp -6.05772455347402 OK ( 3.01 sec) H2-block-06.inp -5.79943194406138 OK ( 23.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-hfx-block (39 of 217) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-ps-implicit-1-3 (53 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/ATOM/regtest-pseudo C-HF-q4.inp 0.0493498895 OK ( 19.61 sec) H-B3LYP-q1.inp 2.5421529672 OK ( 18.18 sec) O-B97-q6.inp 0.0006817004 OK ( 17.54 sec) O-PBE0-q6.inp 2055.4452085671 OK ( 33.03 sec) O_KG.inp 0.9385716533E-01 OK ( 0.06 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.07 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.31 sec) C_nlcc_3.inp 21.5229212220 OK ( 7.23 sec) C_nlcc_4.inp 1226.0173867018 OK ( 38.20 sec) upf1.inp -5.352864657647 OK ( 1.83 sec) upf2.inp -5.363886120382 OK ( 1.42 sec) ecp1.inp -5.362932801635 OK ( 0.09 sec) ecp2.inp -5.362932801635 OK ( 0.14 sec) ecp3.inp -14.882766372377 OK ( 0.10 sec) C_basis1.inp -37.747721651890 OK ( 0.23 sec) C_basis2.inp -37.728835366125 OK ( 0.12 sec) C_basis3.inp -13.923782735900 OK ( 0.23 sec) C_grb.inp -5.360945665362 OK ( 0.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/ATOM/regtest-pseudo (30 of 217) done in 145.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-admm-4 (54 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886945 OK ( 20.66 sec) H2O_mixed_periodic_planar.inp -17.23057683721553 OK ( 23.01 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192664 OK ( 14.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-ps-implicit-2-2 (46 of 217) done in 60.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055462 OK ( 3.78 sec) H2O-ls-emd-ewindow.inp 0.05293807927655 OK ( 2.32 sec) H2O-ls-emd-ngs.inp -17.02550719537104 OK ( 1.21 sec) H2O-ls-rtp-bch.inp -17.08907706661390 OK ( 1.42 sec) H2O-ls-rtp.inp -17.08907732640687 OK ( 2.30 sec) H2O-ls-rtp-scf-restart.inp -17.08907732640687 OK ( 0.63 sec) H2O-ls-emd-scf-restart.inp -17.08906866055463 OK ( 0.92 sec) H2O-ls-emd-mcweeny.inp -17.08906866055469 OK ( 2.62 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336060 OK ( 1.03 sec) emd-KG.inp -18.11820168793887 OK ( 1.75 sec) H2plus-ls-rtp.inp -0.52809706445746 OK ( 1.81 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 1.74 sec) H2O-ls-emd-mixing.inp -17.08894042535825 OK ( 5.71 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556817138 OK ( 53.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-ls-rtp (40 of 217) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-gw-ic-model (56 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.604250E+00 OK ( 2.51 sec) H2O_tddfpt-t-1.inp 0.300284E+00 OK ( 3.47 sec) NO_tddfpt-s-1.inp 0.399639E+00 OK ( 9.16 sec) NO_tddfpt-t-1.inp 0.375304E+00 OK ( 8.46 sec) H2O_tddfpt-s-2.inp 0.547986E+00 OK ( 2.55 sec) H2O_tddfpt-t-2.inp 0.548674E+00 OK ( 2.94 sec) NO_tddfpt-t-2.inp 0.409701E+00 OK ( 9.74 sec) H2O_tddfpt-s-3.inp 0.549866E+00 OK ( 2.27 sec) H2O_tddfpt-t-3.inp 0.588369E+00 OK ( 3.37 sec) NO_tddfpt-s-3.inp 0.504784E+00 OK ( 7.93 sec) NO_tddfpt-t-3.inp 0.443382E+00 OK ( 9.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-tddfpt (44 of 217) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-almo-md (57 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/ATOM/regtest-1 (55 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/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 ( 0.03 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.02 sec) 3He_PBE.inp -1.898978064584 OK ( 0.01 sec) 3He_PBEsol.inp -1.865368393941 OK ( 0.03 sec) 3He_PBE0.inp -1.898189558770 OK ( 0.02 sec) 3He_PBEsol0.inp -1.874085008704 OK ( 0.02 sec) 1Ne_PBE.inp -128.831202892088 OK ( 0.02 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.02 sec) 1Ne_PBE0.inp -128.836041444427 OK ( 0.03 sec) 1Ne_PBEsol0.inp -128.596981446280 OK ( 0.04 sec) 1H2_PBE.inp -1.15888443194966 OK ( 13.32 sec) 3H2_PBE.inp -0.79527067237464 OK ( 21.60 sec) 1H2_PBEsol.inp -1.14060061541862 OK ( 13.14 sec) 3H2_PBEsol.inp -0.77570074529717 OK ( 21.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-xc (42 of 217) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-pao-1 (58 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205271997 OK ( 0.44 sec) H2O-qmmm-gauss-1.inp -16.70851092183909 OK ( 4.85 sec) H2O-qmmm-gauss-2.inp -16.86188849951898 OK ( 0.58 sec) H2O-qmmm-gauss-3.inp -16.83342020737358 OK ( 0.83 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 1.55 sec) H2O-qmmm-gauss-5.inp -16.86188849951898 OK ( 0.69 sec) H2O-qmmm-gauss-6.inp -16.78375982392697 OK ( 0.87 sec) H2O-qmmm-gauss-7.inp -16.89896479547879 OK ( 0.70 sec) H2O-qmmm-gauss-8.inp -16.87501328402680 OK ( 0.72 sec) H2O-qmmm-gauss-9.inp -16.69361998788066 OK ( 0.51 sec) H2O-qmmm-gauss-10.inp -16.76034008277382 OK ( 0.47 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 0.97 sec) H2O-qmmm-gauss-12.inp -16.85836829399453 OK ( 0.53 sec) H2O-qmmm-gauss-13.inp -16.67363982385438 OK ( 1.35 sec) H2O-qmmm-none-1.inp -16.8984814277 OK ( 1.35 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 3.07 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 0.76 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 1.19 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 1.10 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 2.27 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 2.20 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414134167 OK ( 11.88 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620359775 OK ( 17.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QMMM/QS/regtest-1 (47 of 217) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-ri-mp2 (59 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 1.21 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 1.39 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.10 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.05 sec) water_massive.inp -0.643671130284E+01 OK ( 0.76 sec) water_3_dist_startC.inp -0.145189973903E-03 OK ( 1.21 sec) acn-3.inp - OK ( 0.86 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.09 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.09 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.13 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.07 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 0.47 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.27 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 0.72 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 ( 0.71 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 1.31 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 1.19 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 1.21 sec) H2O-constr_1_ext.inp -0.215250233164E-04 OK ( 0.12 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.10 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.36 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.29 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 1.00 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 1.00 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 1.39 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 1.29 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 1.55 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 1.43 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 1.49 sec) water_3_dist_2_restr.inp 0.705966204145E-03 OK ( 1.06 sec) interface.inp -0.582242994901E+00 OK ( 0.13 sec) interface-2.inp - OK ( 0.07 sec) mfi_geo.inp 0.1229559807 OK ( 0.70 sec) mfi_geo2.inp 0.0119785072 OK ( 0.87 sec) mfi_geo3.inp 0.0000039863 OK ( 1.31 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.60 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.60 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.67 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.63 sec) argon_opt_cell.inp -0.1961398446 OK ( 7.30 sec) argon_opt_cell_ks.inp -0.1951726069 OK ( 5.07 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 0.62 sec) Si_tersoff.inp -4.9278652447 OK ( 1.38 sec) nptf_ortho.inp -0.168009364660E+01 OK ( 0.45 sec) nptf_ortho_screen.inp -0.168087079523E+01 OK ( 0.42 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.07 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 ( 0.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/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_19-32-43/tests/QS/regtest-almo-2 (60 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964072621 OK ( 11.98 sec) CH3-PBE0.inp -7.36936246289270 OK ( 8.19 sec) CH3-PBE0_TC.inp -7.35880126708412 OK ( 22.63 sec) CH4-HSE06.inp -8.07752172778342 OK ( 7.60 sec) CH4-PBE0.inp -8.07859057522334 OK ( 6.33 sec) CH4-PBE0_TC.inp -8.06493647353862 OK ( 13.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-hfx-wfn-fitting (43 of 217) done in 73.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249490 OK ( 13.63 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698964 OK ( 13.50 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272539 OK ( 13.44 sec) si8_noort_broy_wc_direct_ene.inp 555.1772187951 OK ( 13.25 sec) si8_lsd_broy_stm.inp -30.92831595105488 OK ( 4.72 sec) si8_lsd_broy_wc_ene.inp 1440.4657846062 OK ( 3.74 sec) si8_lsd_broy_wc.inp 2032.3804966875 OK ( 4.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-gpw-6-2 (48 of 217) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-nonortho (61 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581148 OK ( 3.82 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251469095 OK ( 2.86 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833454131 OK ( 2.75 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251473407 OK ( 5.88 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581146 OK ( 3.29 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833454521 OK ( 4.74 sec) H2O-tpssx_libxc.inp -33.88300963207325 OK ( 2.15 sec) diamond_br89_libxc_uks.inp -11.06581614935769 OK ( 29.73 sec) diamond_br89_libxc.inp -11.06581614935770 OK ( 15.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-libxc (45 of 217) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QMMM/SE/regtest (63 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-gapw-4 (62 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.664207876421E+03 OK ( 81.76 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 18.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QMMM/SE/regtest-force-mixing (41 of 217) done in 102.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/Fist/regtest-7-2 (64 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388133892 OK ( 1.86 sec) H2O-rks-otcg.inp 0.00810424613715 OK ( 2.23 sec) H2O-uks-diag.inp 0.00708260994890 OK ( 1.78 sec) H2O-uks-otcg.inp 0.00708256762556 OK ( 2.95 sec) H2O-rks-diag-mulliken.inp 0.04016461184316 OK ( 1.85 sec) H2O-rks-otcg-mulliken.inp 0.04016161503015 OK ( 2.44 sec) H2O-uks-diag-mulliken.inp 0.04340477284229 OK ( 1.82 sec) H2O-uks-otcg-mulliken.inp 0.04340807278395 OK ( 2.50 sec) H2O-rks-diag-lowdin.inp 0.03063888608549 OK ( 0.87 sec) H2O-rks-otcg-lowdin.inp 0.03063889566710 OK ( 0.23 sec) H2O-uks-diag-lowdin.inp 0.03279091877786 OK ( 1.27 sec) H2O-uks-otcg-lowdin.inp 0.03279099850792 OK ( 1.36 sec) H2O-rks-u_ramping.inp 0.04016157930696 OK ( 5.69 sec) H2O-uks-u_ramping.inp 0.04016672581252 OK ( 9.01 sec) H2O-rks-u_ramping_reset.inp 0.04016030394325 OK ( 7.20 sec) H2O-uks-u_ramping_reset.inp 0.04016518530133 OK ( 12.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-plus_u (51 of 217) done in 60.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109222236 OK ( 8.71 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 8.76 sec) c2h2-gpw-off.inp -12.47387109222237 OK ( 9.00 sec) c2h2-gpw-off.inp 0.261219 OK ( 8.99 sec) c2h2-gpw-reduce.inp -12.47387109222236 OK ( 8.62 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 8.55 sec) c2h2-gpw-restore.inp -12.47387109222236 OK ( 8.73 sec) c2h2-gpw-restore.inp 0.261219 OK ( 8.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-lvlshift (50 of 217) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-hfx-periodic (66 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-nmr-uks-1 (65 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/ATOM/regtest-1 Ac.inp -24338.791030114309 OK ( 0.10 sec) Ag.inp -5315.691187428910 OK ( 0.51 sec) Al.inp -242.815232497788 OK ( 0.23 sec) Am.inp -30427.792798442460 OK ( 0.55 sec) Ar.inp -526.694446799817 OK ( 0.21 sec) As.inp -2260.822276847676 OK ( 0.35 sec) At.inp -21838.167125322812 OK ( 0.08 sec) Au.inp -19017.203789898413 OK ( 0.18 sec) Ba.inp -8135.267022793044 OK ( 0.13 sec) Be.inp -12.028666750855 OK ( 0.07 sec) Bi.inp -21538.492056252730 OK ( 0.68 sec) B.inp -24.642996122822 OK ( 0.33 sec) Bk.inp -29092.102935137049 OK ( 0.28 sec) Br.inp -2573.230344502087 OK ( 0.04 sec) Ca.inp -36.624348718726 OK ( 0.07 sec) Cd.inp -4755.162250522533 OK ( 0.04 sec) Ce.inp -7580.953295739656 OK ( 0.13 sec) Cf.inp -32945.088998311199 OK ( 0.11 sec) C.inp -37.800453482379 OK ( 0.32 sec) Cl.inp -12.014421996940 OK ( 0.06 sec) Cm.inp -32145.587504856048 OK ( 0.10 sec) Co.inp -1380.064008932941 OK ( 0.23 sec) Cr.inp -1048.280115347604 OK ( 0.27 sec) Cs.inp -7783.852858867061 OK ( 0.47 sec) Cu.inp -1660.947580362276 OK ( 0.41 sec) Dy.inp -12424.359254432442 OK ( 0.36 sec) Er.inp -13365.376348109834 OK ( 0.33 sec) Es.inp -28975.418149043620 OK ( 0.03 sec) Eu.inp -11038.900942216280 OK ( 0.37 sec) Fe.inp -1269.185907354051 OK ( 0.03 sec) F.inp -24.155930244393 OK ( 0.06 sec) Fm.inp -31274.345815344732 OK ( 0.26 sec) Fr.inp -24256.533496930675 OK ( 0.33 sec) Ga.inp -141.305136524844 OK ( 0.11 sec) Gd.inp -10382.687670791602 OK ( 0.20 sec) Ge.inp -2076.605271023534 OK ( 0.42 sec) He.inp -2.855160426154 OK ( 0.03 sec) Hf.inp -14315.157855084753 OK ( 0.21 sec) Hg.inp -18489.969415112308 OK ( 0.58 sec) H.inp -0.457648648451 OK ( 0.04 sec) Ho.inp -12061.463640656348 OK ( 0.26 sec) I.inp -6277.337937891355 OK ( 0.03 sec) In.inp -5742.002592064554 OK ( 0.30 sec) Ir.inp -16809.392853649209 OK ( 0.42 sec) K.inp -599.894767798058 OK ( 0.03 sec) Kr.inp -1202.238539503376 OK ( 0.07 sec) La.inp -8907.178393447995 OK ( 0.07 sec) Li.inp -7.448964316275 OK ( 0.02 sec) Lr.inp -33560.761446558565 OK ( 0.19 sec) Lu.inp -13847.754838319983 OK ( 0.09 sec) Md.inp -32034.920390459014 OK ( 0.17 sec) Mg.inp -199.838235999813 OK ( 0.02 sec) Mn.inp -1148.426745992361 OK ( 0.20 sec) Mo.inp -7.280764062212 OK ( 0.06 sec) Na.inp -162.164361900050 OK ( 0.48 sec) Nb.inp -3788.706944734602 OK ( 0.17 sec) Nd.inp -9285.360557295482 OK ( 0.34 sec) Ne.inp -128.741292431383 OK ( 0.42 sec) Ni.inp -1507.584369129007 OK ( 0.34 sec) N.inp -54.324392743876 OK ( 0.08 sec) No.inp -32781.062987846934 OK ( 0.08 sec) Np.inp -26324.227023421921 OK ( 0.09 sec) O.inp -74.916452218172 OK ( 0.06 sec) Os.inp -16293.593739778897 OK ( 0.18 sec) Pa.inp -25009.637645804327 OK ( 0.15 sec) Pb.inp -19523.620036653469 OK ( 0.37 sec) Pd.inp -4937.941493761940 OK ( 0.40 sec) P.inp -341.025422074613 OK ( 0.52 sec) Pm.inp -9651.249736044907 OK ( 0.22 sec) Po.inp -20670.502303047546 OK ( 0.24 sec) Pr.inp -8895.969300207929 OK ( 0.28 sec) Pt.inp -16995.855824396469 OK ( 0.20 sec) Pu.inp -27028.459891878927 OK ( 0.56 sec) Ra.inp -14723.104398983774 OK ( 0.10 sec) Rb.inp -2936.319637163671 OK ( 0.33 sec) Re.inp -15779.783125021462 OK ( 0.12 sec) Rh.inp -4682.991529519675 OK ( 0.06 sec) Rn.inp -21819.776384259392 OK ( 0.35 sec) Ru.inp -4438.882360361480 OK ( 0.26 sec) Sb.inp -6310.230407621423 OK ( 0.29 sec) Sc.inp -758.665287388328 OK ( 0.15 sec) Se.inp -2401.120959563847 OK ( 0.29 sec) Si.inp -289.360567005380 OK ( 0.23 sec) S.inp -398.093297681923 OK ( 0.24 sec) Sm.inp -10038.122558654826 OK ( 0.43 sec) Sn.inp -6019.814831869662 OK ( 0.23 sec) Sr.inp -3129.388218546483 OK ( 0.17 sec) Ta.inp -14795.474901677359 OK ( 0.30 sec) Tb.inp -11229.649115708351 OK ( 0.16 sec) Tc.inp -4206.714144398905 OK ( 0.15 sec) Te.inp -6614.277191170449 OK ( 0.35 sec) Th.inp -24362.665311389937 OK ( 0.37 sec) Ti.inp -849.069869775764 OK ( 0.37 sec) Tl.inp -18964.980392422742 OK ( 0.13 sec) Tm.inp -12943.673231341223 OK ( 0.59 sec) U.inp -25598.130377186146 OK ( 0.47 sec) V.inp -941.660675122609 OK ( 0.06 sec) W.inp -15283.018032218410 OK ( 0.34 sec) Xe.inp -5307.534782330845 OK ( 0.10 sec) Yb.inp -13395.794054369153 OK ( 0.14 sec) Y.inp -3333.557345854182 OK ( 0.09 sec) Zn.inp -1699.535304184784 OK ( 0.04 sec) Zr.inp -3536.662607697603 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/ATOM/regtest-1 (55 of 217) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-hybrid-4 (67 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525916 OK ( 4.61 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448824594 OK ( 3.70 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205540837 OK ( 3.59 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448824594 OK ( 3.68 sec) MD-1.inp -8.09070010110666 OK ( 14.91 sec) MD-2_OT.inp -8.08815690727663 OK ( 14.11 sec) MD-2_no_OT.inp -8.08817594712531 OK ( 13.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-admm-4 (54 of 217) done in 61.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845206653777 OK ( 10.66 sec) almo-md-full-x-then-scf.inp -136.986095053499326 OK ( 15.41 sec) almo-md-no-aspc.inp -136.473484271103132 OK ( 5.32 sec) xalmo-scf-md.inp -136.705599282831798 OK ( 10.79 sec) almo-md.inp -136.622582483465834 OK ( 6.25 sec) almo-md-wannier.inp -136.473478972490227 OK ( 3.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-almo-md (57 of 217) done in 54.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966911984 OK ( 1.00 sec) H2_pao_exp.inp -1.160920889690757 OK ( 9.39 sec) H2_pao_fock.inp -1.160920879044165 OK ( 8.78 sec) H2_pao_rotinv.inp -1.160920882471099 OK ( 2.88 sec) H2_pao_gth.inp -1.160920853943841 OK ( 5.43 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 4.33 sec) H2_pao_exp_checkgrad.inp - OK ( 1.45 sec) H2_pao_fock_checkgrad.inp - OK ( 2.64 sec) H2_pao_rotinv_checkgrad.inp - OK ( 1.67 sec) H2_pao_gth_checkgrad.inp - OK ( 4.64 sec) H2_pao_fock_checkforces.inp - OK ( 3.31 sec) H2_pao_rotinv_checkforces.inp - OK ( 3.53 sec) H2O_hybrid_ML.inp -17.187378917408033 OK ( 1.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-pao-1 (58 of 217) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-gapw (68 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012413 OK ( 16.00 sec) Ar_mixed_planar.inp -21.07446762463987 OK ( 13.74 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739782 OK ( 2.36 sec) Ar_spatial_dep_dielec.inp -33.08869360710990 OK ( 9.39 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132566 OK ( 30.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-ps-implicit-1-3 (53 of 217) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/SE/regtest-2-2 (71 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-nmr-6 (69 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-ot-1 (70 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-nonortho graphite.inp -0.192814784499E+02 OK ( 1.17 sec) graphite2.inp -0.192700098677E+02 OK ( 1.21 sec) graphite3.inp -0.192814784478E+02 OK ( 1.19 sec) graphite-stm.inp - OK ( 9.45 sec) graphite-lumo.inp -15.517030 OK ( 2.50 sec) graph_b111.inp 2.15955388E+01 OK ( 13.33 sec) graph_b111_gapw.inp 1.70661153E+01 OK ( 20.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-nonortho (61 of 217) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-gapw-1 (72 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.40 OK ( 31.50 sec) IC_wavefunction_update.inp -2.50 OK ( 28.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-gw-ic-model (56 of 217) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-ps-implicit-1-1 (73 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420359 OK ( 0.15 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482420373 OK ( 0.17 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549252 OK ( 0.27 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310725 OK ( 0.28 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672430 OK ( 0.43 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547742023 OK ( 0.31 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333470 OK ( 0.39 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839765 OK ( 0.41 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699195 OK ( 0.49 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934749 OK ( 0.48 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535950 OK ( 0.28 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410232 OK ( 0.28 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843899 OK ( 0.35 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997863 OK ( 0.35 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055678 OK ( 0.33 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735282 OK ( 0.36 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106147 OK ( 0.46 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522688 OK ( 0.45 sec) UO2-switch2binary_restart-1.inp -77.426302152734991 OK ( 0.39 sec) UO2-switch2binary_restart-2.inp -77.379440574248108 OK ( 0.52 sec) UO2-switch2binary_restart-3.inp -77.372160495540072 OK ( 0.42 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184095763635 OK ( 0.59 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600911559315 OK ( 0.46 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969662520511 OK ( 0.78 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440297889293419 OK ( 0.79 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246617098 OK ( 1.03 sec) UO2-2x2x2-genpot_units.inp -77.461096432231258 OK ( 0.46 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232652 OK ( 0.34 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309713 OK ( 0.44 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722387 OK ( 0.42 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219568 OK ( 0.67 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455303 OK ( 0.28 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101390 OK ( 0.51 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553617999 OK ( 0.41 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020460064 OK ( 0.59 sec) UO2-2x2x2-cascade-1.inp -77.223324647988505 OK ( 2.83 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455246 OK ( 0.29 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043115093 OK ( 0.39 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089752 OK ( 0.29 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549280 OK ( 0.30 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266449 OK ( 0.38 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972966 OK ( 0.32 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232667 OK ( 0.27 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377169 OK ( 0.54 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543786 OK ( 0.30 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549266 OK ( 0.30 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915095 OK ( 0.44 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499231 OK ( 0.33 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070694 OK ( 0.43 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774067937 OK ( 0.23 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070964 OK ( 0.20 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827845213 OK ( 0.67 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827856923 OK ( 0.24 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827855075 OK ( 0.22 sec) UO2-4x4x4-fixd.inp -619.588154772227426 OK ( 0.70 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 1.24 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 1.11 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 1.54 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 0.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/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_19-32-43/tests/QS/regtest-pao-4 (74 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-gapw-4 CO.inp -111.98853660284723 OK ( 0.77 sec) CO_xastpxfh.inp -92.34078808086282 OK ( 2.07 sec) CO_xastpxfh_locall.inp -92.76703520816116 OK ( 2.61 sec) CO_xastpxfh_150Ry.inp -92.84739365620369 OK ( 3.65 sec) CO_xastpxfh_pdos.inp -92.34078808086282 OK ( 2.25 sec) H2O_gpw.inp -17.10774257571003 OK ( 2.84 sec) Ne-BP.inp -128.04346037104079 OK ( 2.43 sec) H2O_gpw_full_gapw.inp -17.10774257571028 OK ( 2.79 sec) H2O_Onopaw.inp -17.10774257571002 OK ( 3.03 sec) H2O_allnopaw.inp -16.14000416606706 OK ( 12.19 sec) H2O_Hnopaw_pp.inp -14.67461511721828 OK ( 0.53 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 1.49 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 1.62 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 1.60 sec) H2O_Onopaw_gop.inp -17.10699808931049 OK ( 2.35 sec) Fe.inp -1169.32261586004392 OK ( 0.69 sec) H2O_constant_extpot_GAPW.inp -17.15693243216039 OK ( 3.22 sec) H2O_uniform_efield_GAPW.inp -17.15696477358603 OK ( 5.57 sec) O2_xas_beta_spin.inp -20.79715367779689 OK ( 6.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-gapw-4 (62 of 217) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-pod (75 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.39 sec) mol.inp -0.713831957463E+02 OK ( 19.87 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.14 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.16 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.04 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.06 sec) water_3_fdbg.inp -348.94150458005089 OK ( 0.94 sec) water_3_fdbg_inv.inp -352.12828908277049 OK ( 1.17 sec) water_3_full.inp -12.8190719912 OK ( 0.74 sec) water_3_full_num.inp -12.8190719693 OK ( 0.66 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 2.47 sec) water_3_walls.inp -0.127764135533E+02 OK ( 2.68 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 2.61 sec) zwitt.inp -0.336338875788E+02 OK ( 2.85 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 7.30 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 7.15 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 7.97 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 8.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QMMM/SE/regtest (63 of 217) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/Fist/regtest-5 (76 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649992117 OK ( 3.24 sec) almo-no-deloc.inp -137.557304848837759 OK ( 3.01 sec) s-almo-no-deloc.inp -376.101195076451802 OK ( 5.42 sec) FH-chain.inp -98.108319996671696 OK ( 4.34 sec) ion-pair.inp -115.006279649270681 OK ( 33.97 sec) LiF.inp -127.539319485643119 OK ( 9.08 sec) zero-electron-frag.inp -98.728605260047260 OK ( 7.14 sec) matrix-iterate.inp -127.379124535900829 OK ( 11.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/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_19-32-43/tests/QS/regtest-nmr-1 (77 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504308857 OK ( 2.52 sec) H2O-trunc-auto.inp -75.99943504308851 OK ( 2.60 sec) H2O-coul-0.inp -76.02314790926954 OK ( 1.97 sec) H2O-trunc-auto-md.inp -0.752385976527E+02 OK ( 4.53 sec) CH3-trunc-auto.inp -39.13005530521970 OK ( 2.98 sec) CH3-trunc-1.inp -39.36116309814670 OK ( 3.95 sec) CH3-trunc-auto-md.inp -0.387264302054E+02 OK ( 7.33 sec) CH3-coul-0.inp -39.39910229689060 OK ( 2.99 sec) h2o-respa.inp -76.02310918726192 OK ( 16.58 sec) h2o-respa_restart.inp -76.02267217092314 OK ( 11.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-hfx-periodic (66 of 217) done in 60.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681254E+03 OK ( 4.70 sec) O2-UKS-NMR-2.inp 0.681851E+03 OK ( 4.75 sec) O2-UKS-NMR-3.inp 0.681222E+03 OK ( 4.46 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 2.21 sec) O2-UKS-NMR-5.inp 0.681793E+03 OK ( 5.04 sec) O2-UKS-NMR-6.inp 0.681804E+03 OK ( 4.77 sec) O2-UKS-NMR-7.inp 0.681071E+03 OK ( 4.46 sec) O2-UKS-NMR-8.inp 0.681849E+03 OK ( 5.28 sec) O2-UKS-NMR-9.inp 0.681219E+03 OK ( 4.63 sec) O2-UKS-NMR-10.inp 0.681231E+03 OK ( 5.27 sec) O2-UKS-NMR-11.inp 0.681851E+03 OK ( 5.21 sec) O2-UKS-NMR-12.inp 0.679905E+03 OK ( 5.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-nmr-uks-1 (65 of 217) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-almo-1 (79 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-ot-2 (78 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488246127 OK ( 1.89 sec) ZrF2-PM6.inp -986.05934590955542 OK ( 0.43 sec) Hg_cat.inp -17.60873200000000 OK ( 0.09 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.02 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.02 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.02 sec) Fe2.inp -841.18110698087833 OK ( 0.10 sec) FeC.inp -545.05816363206452 OK ( 0.10 sec) FeH_1cat.inp -427.83088810217509 OK ( 0.14 sec) FeH_7cat.inp -144.32569270051400 OK ( 0.10 sec) FeH_8cat.inp -46.77363824958209 OK ( 0.12 sec) FeH_9cat.inp 11798.83943644446845 OK ( 0.03 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968348173 OK ( 1.99 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488247082 OK ( 2.16 sec) CH3Cl2.inp -675.24590158166973 OK ( 1.14 sec) c2h5cl.inp -567.95662868872830 OK ( 8.58 sec) sio2.inp -655.26147156431978 OK ( 2.66 sec) stp1.inp -1789.84713338782262 OK ( 0.18 sec) stp2.inp -1866.80999960501322 OK ( 0.27 sec) stp3.inp -1830.57737362865578 OK ( 0.20 sec) stp4.inp -1855.59205973407666 OK ( 0.15 sec) stp6.inp -1789.84713338782490 OK ( 0.17 sec) scan_zn_1w_cp2k.inp -282.31129947389360 OK ( 1.60 sec) zn_1w_debug.inp -329.29454943634278 OK ( 8.10 sec) H2O-32.inp -10178.11028409476421 OK ( 5.22 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983702 OK ( 0.31 sec) 2h2o_disp1.inp -649.05174548613729 OK ( 0.16 sec) 2h2o_disp2.inp -649.05174548613729 OK ( 0.32 sec) 2h2o_disp3.inp -649.14047694571343 OK ( 0.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/SE/regtest-2-2 (71 of 217) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/Fist/regtest-1-4 (80 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.056222251243568 OK ( 18.39 sec) RI_MP2_H2O_MME.inp -17.054236985397797 OK ( 3.59 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399834354 OK ( 4.50 sec) RI_MP2_CH3.inp -7.285019528816031 OK ( 21.07 sec) opt_basis_O_ext_init.inp -0.09704622633819 OK ( 8.09 sec) opt_basis_O_auto_gen.inp -0.09700204656494 OK ( 9.33 sec) opt_basis_O_num_func.inp -0.09706604937732 OK ( 9.02 sec) RI_MP2_CH3_auto.inp -7.284947608511057 OK ( 22.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-ri-mp2 (59 of 217) done in 100.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/SE/regtest-3-4 (81 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414223 OK ( 0.60 sec) H2O-gapw-all.inp -75.88129901176893 OK ( 0.66 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.28 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.34 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.35 sec) H2O-gapwxc-gth.inp -17.16421780562204 OK ( 1.27 sec) H2S-gapw.inp -11.26886317833894 OK ( 0.49 sec) HF_gapw_all_LB.inp -98.78814781394644 OK ( 0.61 sec) OF_gapw_all_lsd_LB.inp -174.10093735008667 OK ( 1.74 sec) H-gapw-all.inp -0.49303180665610 OK ( 0.46 sec) He2-all.inp -5.00398521082516 OK ( 0.71 sec) He2-all-md.inp -5.02915069972330 OK ( 3.50 sec) H2O-gapw-gth-pvh.inp -17.16034506414224 OK ( 0.66 sec) H2O-gapw-all_noortho.inp -75.88145710711657 OK ( 1.40 sec) H2O-gapw-all_localize_noortho.inp 7.0317611595 OK ( 0.55 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 0.53 sec) Be_GAPW.inp -14.78558413889809 OK ( 0.49 sec) Na_atom.inp -154.80563563674085 OK ( 2.85 sec) h2o_dist.inp -17.10541211310301 OK ( 1.92 sec) H2S-gapw-gop.inp -11.25667348915699 OK ( 1.41 sec) H2S-gapw-ot.inp -11.03318649902717 OK ( 0.58 sec) H2S-gapw-gop-ot.inp -11.25777225793822 OK ( 1.65 sec) xrd.inp - OK ( 1.08 sec) HF_gapw_TPSS.inp -100.48458714803799 OK ( 17.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-gapw (68 of 217) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-mp2-3 (82 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 1.75 sec) CH4-PBE0_TC.inp -7.94392207396067 OK ( 5.17 sec) CH3-PBE0_TC.inp -7.34351803812912 OK ( 5.81 sec) CH3-PBE0_TC_LRC.inp -7.35848767040133 OK ( 11.00 sec) CH4-PBE0_TC_LRC.inp -7.96099821194761 OK ( 7.51 sec) farming-1.inp - OK ( 10.74 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853605 OK ( 1.67 sec) Ne-periodic-shortrange.inp -772.98184640120996 OK ( 9.28 sec) wB97X-V.inp -1.11098988553660 OK ( 3.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-hybrid-4 (67 of 217) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-sccs-2 (83 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-ot-1 H2O.inp -17.13993164015304 OK ( 0.90 sec) H2O-print.inp -17.13993164015304 OK ( 1.87 sec) H2O-OT-1.inp -17.13993288492854 OK ( 1.22 sec) H2O-OT-2.inp -17.13993271168260 OK ( 1.07 sec) H2O-OT-3.inp -17.14010565282611 OK ( 4.45 sec) H2O-OT-4.inp -17.13983663781181 OK ( 0.61 sec) H2O-OT-5.inp -17.14028119979585 OK ( 0.42 sec) H2O-OT-6.inp -17.14023441029536 OK ( 2.15 sec) H2-1.inp -0.81434928939886 OK ( 1.47 sec) H2-2.inp -0.80551808334119 OK ( 1.30 sec) H2-3.inp -0.81893458480537 OK ( 1.45 sec) Ar-14.inp -20.95260103651541 OK ( 0.32 sec) Ar-15.inp -20.94915328744440 OK ( 0.44 sec) Ar-16.inp -20.95260103651541 OK ( 0.26 sec) Ar-17.inp -20.94915310647808 OK ( 0.40 sec) Ar-18.inp -20.95260103651541 OK ( 0.29 sec) Ar-19.inp -20.94915329488925 OK ( 0.32 sec) Ar-20.inp -20.95260103651541 OK ( 0.26 sec) Ar-21.inp -20.94915329581157 OK ( 0.39 sec) H2O-7.inp -16.61131961071498 OK ( 0.40 sec) H2O-8.inp -16.81098264028682 OK ( 1.46 sec) H2O-9.inp -16.81101028499616 OK ( 0.85 sec) H2O-10.inp -16.81101154767017 OK ( 0.92 sec) H2O-OT-ASPC-1.inp -17.13993294716181 OK ( 1.86 sec) H2O-OT-ASPC-2.inp -17.13994191007623 OK ( 1.56 sec) H2O-OT-ASPC-3.inp -17.13994199188305 OK ( 2.02 sec) H2O-OT-ASPC-4.inp -17.13994198373086 OK ( 1.89 sec) H2O-OT-ASPC-5.inp -17.13993068757215 OK ( 1.08 sec) H2O-OT-ASPC-6.inp -17.13941008471564 OK ( 1.02 sec) H2O-bs_input.inp -17.13993294311399 OK ( 0.98 sec) H2O-broyden-1.inp -17.16150836007281 OK ( 2.12 sec) H2O-broyden-2.inp -17.16049547966207 OK ( 2.08 sec) H2O-inverse_up.inp -17.14017488226971 OK ( 1.81 sec) H2O-magnetic.inp 0.00000000 OK ( 0.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-ot-1 (70 of 217) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-dm-ls-scf-3 (84 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005040 OK ( 5.57 sec) H2_dist_0.9_pao.inp -1.153696829898629 OK ( 6.01 sec) H2_dist_1.2_pao.inp -1.105593015894112 OK ( 4.69 sec) H2_dist_0.9_GP.inp -1.153605590905016 OK ( 0.70 sec) H2_dist_0.9_NN.inp -1.153602373736487 OK ( 2.60 sec) H2_dist_0.9_LAZY.inp -1.153510619360832 OK ( 0.69 sec) H2_GP_pot_checkforces.inp - OK ( 4.17 sec) H2_GP_overlap_checkforces.inp - OK ( 3.64 sec) H2_GP_r12_checkforces.inp - OK ( 4.51 sec) H2_LAZY_checkforces.inp - OK ( 4.22 sec) H2_NN_r12_checkforces.inp - OK ( 5.97 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-pao-4 (74 of 217) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-hole-funct (85 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 1.85 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 1.03 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 2.00 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 2.07 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 1.51 sec) no-gapw-1.inp 0.243661E+04 OK ( 4.06 sec) no-gapw-2.inp 0.134947E+05 OK ( 1.69 sec) no-gapw-3.inp 0.135135E+05 OK ( 2.24 sec) no-gapw-4.inp 0.380130E+03 OK ( 3.41 sec) no-gapw-5.inp 0.163574E+05 OK ( 1.39 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 2.18 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 1.96 sec) no-gapw-1-distributed.inp 0.243668E+04 OK ( 3.85 sec) no-gapw-1-replicated.inp 0.243668E+04 OK ( 4.11 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 1.92 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 1.75 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 1.48 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 1.08 sec) no-gapw-gpw-1.inp 0.162122E+04 OK ( 1.01 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.40 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 2.46 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 2.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-nmr-6 (69 of 217) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/MC/regtest (86 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725428504 OK ( 5.42 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726265903 OK ( 6.99 sec) Ar_mixed_cuboidal.inp -21.07447022552328 OK ( 15.19 sec) Ar_mixed_cylindrical.inp -21.07447169544875 OK ( 15.81 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467315 OK ( 1.72 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467315 OK ( 1.51 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550814 OK ( 4.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-ps-implicit-1-1 (73 of 217) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/SE/regtest-3-2 (87 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049549434 OK ( 10.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/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_19-32-43/tests/QS/regtest-bs (88 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-gapw-1 CO.inp -110.24233125204944 OK ( 0.31 sec) CO_xastphh.inp -100.25171072119568 OK ( 0.63 sec) CO_xastphh_r.inp -90.51322995242427 OK ( 1.15 sec) CO_xastpfh.inp -79.09997117400296 OK ( 1.78 sec) CH3SH_xastpfh_overlap.inp -430.51912534155230 OK ( 16.04 sec) CH3SH_xastpfh_list.inp -430.51907934798345 OK ( 4.53 sec) c8_pmix_gapw_all.inp -302.63376739633429 OK ( 6.88 sec) c8_pmix_gapw_all_xashh.inp -297.77088288760024 OK ( 5.37 sec) c8_broy_gapw_all.inp -303.76231051465879 OK ( 1.61 sec) c8_broy_gapw_all_xashh.inp -296.95066303782158 OK ( 13.51 sec) CO_xastpfh_gsot.inp -79.09997113686607 OK ( 2.42 sec) CO_xastpflex.inp -104.77564814885866 OK ( 6.74 sec) CO_xastpflex_c0.3l0.7.inp -96.35064339282202 OK ( 1.03 sec) CO_xastpflex_c0.3.inp -96.24333752602730 OK ( 1.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-gapw-1 (72 of 217) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-dft-filtermat (89 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-embed H2O_H2_pbe.inp -18.324584645472370 OK ( 12.69 sec) H2O_H2_pbe_mp2.inp -18.317851247006075 OK ( 16.05 sec) H2O_H2_pbe_rpa_restart.inp -18.361086670579152 OK ( 6.08 sec) H4_H8_pbe_pbe0_const_pot.inp -3.973429059115863 OK ( 62.07 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711923 OK ( 7.30 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558192 OK ( 6.78 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244876 OK ( 13.17 sec) H2O_H2_pbe_grid.inp -18.324651451135065 OK ( 11.57 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387296 OK ( 5.81 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378214 OK ( 5.45 sec) H_H_given_embed.inp -0.490806789474799 OK ( 2.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-embed (52 of 217) done in 153.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-almo-1 almo-x.inp -137.653122944336587 OK ( 2.80 sec) almo-guess.inp -137.653042893416227 OK ( 5.86 sec) almo-scf.inp -137.652214083887628 OK ( 6.75 sec) almo-d.inp -85.963944793640138 OK ( 12.48 sec) almo-fullx.inp -137.653899517584335 OK ( 3.34 sec) almo-fullx-then-scf.inp -137.653043387705878 OK ( 4.81 sec) almo-then-wannier.inp -137.653091046048360 OK ( 3.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-almo-1 (79 of 217) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-gpw-7 (91 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-nmr-4 (90 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 2.38 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 2.13 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 2.51 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 2.33 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 2.12 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 2.49 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 2.36 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 2.26 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 2.55 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 2.29 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 2.20 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 2.30 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 2.13 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 2.47 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 8.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-nmr-1 (77 of 217) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/Fist/regtest-pol (92 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668801228 OK ( 5.91 sec) Al2O3.inp -202.455703790513553 OK ( 5.50 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 2.81 sec) Co_complex.inp -134.129933981845170 OK ( 1.60 sec) N3_rp_md.inp -270.165560049588862 OK ( 9.46 sec) N3_dp_md.inp -270.165693708852132 OK ( 9.06 sec) N3_rp_dp_md.inp -270.165612978410820 OK ( 9.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/SE/regtest-3-4 (81 of 217) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/Fist/regtest-6 (93 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931218 OK ( 3.76 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832475 OK ( 4.32 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710761742 OK ( 1.01 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850055909 OK ( 0.81 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290239776 OK ( 0.41 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605728986 OK ( 1.73 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854821465 OK ( 1.02 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835200 OK ( 5.56 sec) CH_GV09_1.0.inp -4.43307760722465 OK ( 9.22 sec) H2O_GV09_1.0.inp -13.36025091212360 OK ( 10.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-hole-funct (85 of 217) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-ps-implicit-1-2 (94 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508775777482 OK ( 0.36 sec) H2O-32-dftb-ls-8.inp -65.156509060772095 OK ( 0.45 sec) H2O-32-dftb-trs4-dyn.inp -32.574186155822055 OK ( 0.26 sec) H2_curvy-1.inp -27.808687287777047 OK ( 1.67 sec) H2_curvy-2.inp -27.808687287777047 OK ( 4.95 sec) H2_curvy-3.inp -27.808687287777047 OK ( 1.77 sec) H2O-chebyshev-01.inp -32.574187310759356 OK ( 0.96 sec) H2O-ewindow-01.inp -17.178459065016831 OK ( 7.12 sec) H2O-dft-ecube.inp -51.496123150108957 OK ( 4.52 sec) H2O-dipole.inp 0.48621123 OK ( 3.57 sec) H2O-restart-write.inp -51.496123150108957 OK ( 3.33 sec) H2O-restart-read.inp -51.496123419141654 OK ( 1.30 sec) H2O-restart-read-curvy.inp -51.496124074418276 OK ( 2.03 sec) H2O-curvy-prop.inp -17.163926787927871 OK ( 3.45 sec) H2O-dftb-tc2-1.inp -65.156509362226615 OK ( 0.27 sec) H2O-dftb-tc2-2.inp -65.156509357288670 OK ( 0.26 sec) ch4_DIIS-TRS4.inp -7.995026750654157 OK ( 0.67 sec) cho_DIIS-TRS4.inp -22.137028020221496 OK ( 0.94 sec) C_TRS4.inp -5.308576741118644 OK ( 2.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-dm-ls-scf-3 (84 of 217) done in 45.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 0.93 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818487 OK ( 4.62 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106187 OK ( 2.06 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 1.91 sec) multipole_dipole.dbg_f_real.inp -0.386351982869721 OK ( 1.56 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345769 OK ( 2.87 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 1.87 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 4.40 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621757 OK ( 3.52 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.47 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.24 sec) multipole_ch_dip.dbg_st.inp 0.0000000140 OK ( 2.14 sec) multipole_ch_dip_qu.dbg_st.inp 0.0000000363 OK ( 1.24 sec) multipole_ch_qu.dbg_st.inp 0.0000000514 OK ( 1.27 sec) multipole_charge.dbg_st.inp 0.0000000017 OK ( 0.37 sec) multipole_dip_qu.dbg_st.inp 0.0000000326 OK ( 1.25 sec) multipole_dipole.dbg_st.inp 0.0000000107 OK ( 1.88 sec) multipole_quadrupole.dbg_st.inp 0.0000000579 OK ( 2.14 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 0.65 sec) water_charge_array.inp -0.396436748361E-03 OK ( 0.67 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 0.51 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 0.53 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 1.00 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 1.02 sec) argon_atprop.inp -0.211229963864E+00 OK ( 0.77 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 1.10 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 2.97 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 0.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/Fist/regtest-1-4 (80 of 217) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-dft-vdw-corr-2 (96 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 18.07 sec) JAC_us.inp -0.123302841454E+03 OK ( 17.71 sec) JAC_gen.inp -0.125331681881E+03 OK ( 18.70 sec) arginine.inp 0.109450724370E+00 OK ( 0.26 sec) arginine0.inp 0.115267385339E+00 OK ( 0.18 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.17 sec) water_reord.inp 0.183700943310E-02 OK ( 1.11 sec) phenobenz.inp 0.218738848257E+00 OK ( 0.26 sec) liquid.inp -0.857747949868E+02 OK ( 1.46 sec) wat125.inp -0.201482786158E+01 OK ( 0.49 sec) wat125_Tanneal.inp 125.767 OK ( 0.63 sec) wat125_Tanneal_restart.inp 443.013 OK ( 0.52 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 0.58 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.05 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.10 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.29 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 1.20 sec) acn-2.inp - OK ( 0.85 sec) H2OFe-5_75-2.inp - OK ( 0.56 sec) I3.inp 0.130398739829E+02 OK ( 0.16 sec) water_tip4p.inp -0.111390529409E-01 OK ( 0.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/Fist/regtest-5 (76 of 217) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-sparsity (97 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833292237 OK ( 7.10 sec) cu2cl6_m3_std.inp -169.43148292193868 OK ( 6.79 sec) cu2cl6_m1_clp6cud9.inp -183.98920658852870 OK ( 6.99 sec) cu2cl6_m3_clp6cud9.inp -183.76051966164550 OK ( 6.40 sec) o2.inp -31.67129696553357 OK ( 8.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-bs (88 of 217) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-admm-2 (98 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/SE/regtest-2-1 (95 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-ot-2 N3-1.inp -29.59821176173585 OK ( 0.41 sec) N3-2.inp -29.65932125330459 OK ( 1.45 sec) N3-3.inp -29.49104040654493 OK ( 2.14 sec) N3-4.inp -29.21393266861429 OK ( 1.88 sec) N3-5.inp -29.50636857432455 OK ( 3.68 sec) N3-6.inp -29.47155900758981 OK ( 1.84 sec) N3-7.inp -29.34245996485186 OK ( 2.61 sec) N3-8.inp -27.49588880556874 OK ( 1.79 sec) N3-9.inp -29.51855020700371 OK ( 1.33 sec) N3-10.inp -29.76885496572798 OK ( 0.88 sec) H2O-sic-ad-1.inp -16.09479367270069 OK ( 0.57 sec) H2O-sic-ad-2.inp -16.19211475612121 OK ( 1.04 sec) H-1.inp -0.48747822927140 OK ( 0.31 sec) H-2.inp -0.48747588716604 OK ( 0.30 sec) H2O-1.inp -15.42239209734336 OK ( 0.30 sec) H2O.inp -17.16150637178157 OK ( 1.09 sec) H2O-dist-1.inp -34.28553811387584 OK ( 0.72 sec) H2O-dist-2.inp -34.28553811387584 OK ( 0.50 sec) H2O-dist-3.inp -34.28553811387584 OK ( 0.47 sec) H2O-dist-4.inp -34.28553811387584 OK ( 0.51 sec) H2O-dist-8.inp -33.47012389900129 OK ( 0.34 sec) H2_trip.inp -0.71619563505473 OK ( 0.68 sec) C-sic-1.inp -5.25260234791280 OK ( 1.34 sec) C-sic-2.inp -5.28420620593518 OK ( 0.91 sec) C_ot.inp -5.33746454516253 OK ( 0.43 sec) C_fermi.inp -5.34109284627945 OK ( 0.36 sec) Al_fermi.inp -8.17296838750618 OK ( 1.86 sec) H2O-plan-2.inp - OK ( 1.74 sec) H2O-plan-3.inp - OK ( 18.63 sec) H2O-broy.inp -15.92280592861538 OK ( 0.51 sec) H2O-dist-17.inp -33.47012389900129 OK ( 0.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-ot-2 (78 of 217) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-double-hybrid-2 (99 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.02 sec) O2.inp -23.350344185743431 OK ( 1.76 sec) H2O-3.inp -23.374149178307903 OK ( 6.29 sec) N3-rp_colvar.inp -270.215634431172589 OK ( 7.74 sec) Periclase.inp -44.998481897022884 OK ( 2.18 sec) Periclase_2.inp -42.823082275746856 OK ( 4.49 sec) H2O-MNDO-KDSOd.inp -351.37908064005410 OK ( 1.87 sec) LM-KSDO.inp -5270.28169316244475 OK ( 4.02 sec) LM-KSDO-D.inp -5270.37710158079335 OK ( 6.19 sec) SiO2.inp -2190.75485634810047 OK ( 8.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/SE/regtest-3-2 (87 of 217) done in 46.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200878427 OK ( 6.40 sec) CH3_GPW.inp -7.299676735081236 OK ( 52.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-mp2-3 (82 of 217) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-dm-ls-scf-1 (101 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641292305 OK ( 7.36 sec) Si_bulk8-2.inp -31.297821641257940 OK ( 6.56 sec) Si_bulk8-3.inp -31.297821641214174 OK ( 7.33 sec) Si_bulk8-4.inp -31.297821641256004 OK ( 7.00 sec) Si_bulk8-5.inp -31.297821642661372 OK ( 7.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-dft-filtermat (89 of 217) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-admm-dm (102 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/SE/regtest (100 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216396091 OK ( 3.08 sec) si8_broy_kry.inp -31.06534449807160 OK ( 4.48 sec) si8_broy_kry_r.inp -31.06537126804655 OK ( 9.42 sec) H2O-meta-mindisp.inp -0.171442928644E+02 OK ( 2.93 sec) H2O-meta-mindisp2.inp -0.171500041399E+02 OK ( 3.21 sec) si8_broy_lsd.inp -31.14863007675819 OK ( 5.26 sec) md-01.inp -0.116386167908E+01 OK ( 4.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-gpw-7 (91 of 217) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-md-extrap (103 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 1.02 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 2.01 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 2.08 sec) o2-gapw-uks-1.inp 0.754508E+03 OK ( 5.33 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 0.68 sec) c2h2_list-1.inp 0.287924E+03 OK ( 3.06 sec) no_list-1.inp 0.111932E+04 OK ( 4.05 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 4.17 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 5.47 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 2.68 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 1.58 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 2.11 sec) o2-gapw-uks-restart-1.inp 0.754508E+03 OK ( 5.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-nmr-4 (90 of 217) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-double-hybrid-3 (104 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 1.73 sec) MC_QS_restart.inp -51.34909000 OK ( 2.24 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 2.34 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 2.14 sec) GEMC_swap_box1.inp 0.55872200 OK ( 1.78 sec) canonical.inp 0.55333815 OK ( 0.14 sec) canonical_bias.inp 0.38566238 OK ( 0.49 sec) virial.inp -.723498E+03 OK ( 0.48 sec) hmc.inp -2.49775342 OK ( 17.69 sec) MC_QS_cluster.inp -123.50714373337345 OK ( 34.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/MC/regtest (86 of 217) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-ps-implicit-2-3 (105 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/Pimd h2o_pint_fist_nose.inp 1.0721132870718077E-002 OK ( 0.10 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629502E-002 OK ( 0.17 sec) h2o_pint_qs_nve.inp -17.137404051108668 OK ( 8.01 sec) h2o_pint_qs_nose.inp -17.129537082523935 OK ( 8.12 sec) h2o_pint_qs_nose_restart.inp -17.129536882869253 OK ( 9.68 sec) h2o_pint_exact_harm.inp 2.8526159182178231E-003 OK ( 0.16 sec) h2o_pint_rpmd.inp 1.1503487725277858E-002 OK ( 0.12 sec) he32_only.inp -6.8432379611996024E-005 OK ( 46.02 sec) he32_only_restart.inp -6.9355037438371280E-005 OK ( 42.84 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 44.37 sec) water-in-helium-restart.inp 1.0716120146125447E-003 OK ( 43.53 sec) water-in-helium-lastforce.inp 1.0708166830830544E-003 OK ( 42.15 sec) water-micro-helium.inp 1.0713489620190629E-003 OK ( 35.39 sec) water-micro-helium-therminit.inp 1.0713749938279322E-003 OK ( 34.73 sec) w512_pint_nose.inp 9.5780711530210034 OK ( 2.11 sec) w512_pint_gle.inp -3.5646497002020214 OK ( 3.03 sec) w512_pint_pile.inp 0.86626194213338636 OK ( 4.42 sec) w512_pint_piglet.inp 74.121568533144710 OK ( 28.57 sec) w512_pint_qtb_fp0.inp 0.74500234403987076 OK ( 5.33 sec) w512_pint_qtb_fp1.inp 0.69230596409927792 OK ( 5.37 sec) w512_pint_qtb_fp1-1.restart 1.2482810107209303 OK ( 5.73 sec) centroid_velocity_init.inp 0.32999751991202309 OK ( 0.47 sec) he32_density.inp -6.8432379611996024E-005 OK ( 9.72 sec) he32_only_worm.inp -7.4218580526706106E-005 OK ( 22.31 sec) he32_only_worm_restart.inp -7.4132839644739615E-005 OK ( 8.69 sec) water-in-helium-worm.inp -4.2331644539129559E-004 OK ( 22.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/Pimd (5 of 217) done in 487.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-gpw-2-2 (106 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596212970 OK ( 12.03 sec) hellium-pbe-4A.inp -4.96152027219955 OK ( 23.31 sec) hellium-pbe-5A.inp -4.96149931108059 OK ( 17.95 sec) ethylene-pbe-4A.inp -26.56120428551345 OK ( 13.89 sec) furane-pbe-4A.inp -80.83277822270711 OK ( 37.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-pod (75 of 217) done in 107.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-epr-1 (107 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273352 OK ( 0.05 sec) c2h4.inp -311.78373390456744 OK ( 0.06 sec) ch2o.inp -475.58698781898664 OK ( 0.11 sec) ch4.inp -180.05471494670985 OK ( 0.04 sec) ch4-restart.inp -180.05471494670991 OK ( 0.03 sec) h2o.inp -348.56201315272006 OK ( 0.15 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.25 sec) h2op.inp -325.35457974557698 OK ( 0.07 sec) hcn.inp -346.49686119222844 OK ( 0.05 sec) hf.inp -499.98506659307856 OK ( 0.17 sec) nh4.inp -256.98965446201566 OK ( 0.14 sec) st.inp -2068.33296097919310 OK ( 0.67 sec) ch4-ot.inp -180.05385433112983 OK ( 0.21 sec) h2o_lsd-ot.inp -348.56201309940315 OK ( 3.86 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509818 OK ( 0.20 sec) NO2-ROKS.inp -746.41195758854076 OK ( 0.22 sec) hf_z.inp -499.28113628477752 OK ( 0.18 sec) h2o_meta.inp -0.127588615393E+02 OK ( 1.87 sec) H2O-PDDG.inp -327.87747718063758 OK ( 0.03 sec) b2h6_pm6.inp -191.26932146375506 OK ( 0.22 sec) ch2o_pm6.inp -440.23051289700743 OK ( 0.17 sec) hcn_pm6.inp -314.52868313880816 OK ( 0.18 sec) md.inp -233.396761017508879 OK ( 2.88 sec) O2-ROKS-PM6.inp -580.14588779285612 OK ( 0.32 sec) hcl.inp -279.22122951626670 OK ( 2.63 sec) hcl_ot.inp -279.22471953339283 OK ( 7.65 sec) hcl_z.inp -279.21403016786428 OK ( 2.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/SE/regtest-2-1 (95 of 217) done in 31.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587665 OK ( 0.94 sec) Ar-ref-2.inp -42.09263109461518 OK ( 1.14 sec) Ar-ref-3.inp -42.11488990470017 OK ( 8.18 sec) Ar-ref-4.inp -42.28547136845754 OK ( 10.77 sec) Ar-ref-5.inp -42.11488990470016 OK ( 3.31 sec) Ar-ref-6.inp -42.28547136845754 OK ( 4.96 sec) Ar-ref-7.inp -42.28547136845752 OK ( 4.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-sparsity (97 of 217) done in 35.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 1.85 sec) dftd3_t5.inp -0.00012095226817 OK ( 1.87 sec) dftd3_t6.inp -84.2986351038 OK ( 3.52 sec) dftd3_t7.inp -84.2986244998 OK ( 3.61 sec) dftd3_t8.inp -0.00115782786021 OK ( 5.57 sec) dftd3_t9.inp -0.00115772641844 OK ( 2.44 sec) dftd3_t10.inp -0.00117296325816 OK ( 2.31 sec) dftd3_t11.inp -84.2986400085 OK ( 3.43 sec) dftd3_t12.inp -0.00117296325816 OK ( 2.37 sec) dftd3_t13.inp -0.00045037056834 OK ( 0.89 sec) dftd3_t14.inp -0.00022349123009 OK ( 0.69 sec) argon01.inp -85.04629442522658 OK ( 1.24 sec) argon02.inp -85.20827670474661 OK ( 1.23 sec) argon03.inp -84.84223598446212 OK ( 2.12 sec) argon04.inp -84.50690854765948 OK ( 1.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-dft-vdw-corr-2 (96 of 217) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-hybrid-3 (110 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/Fist/regtest-4 (108 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/Fist/regtest-3 (109 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.11 sec) H2OandI-dangchang.inp -0.264972264737E+01 OK ( 17.98 sec) deca_cg.inp -0.710872118265616 OK ( 0.53 sec) deca_sc.inp -0.252779471272460 OK ( 0.71 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 ( 3.00 sec) nacl_sc.inp -160.303854183861347 OK ( 4.14 sec) quartz_cg.inp 0.110910625643E+02 OK ( 14.50 sec) quartz_sc.inp 0.110910625668E+02 OK ( 14.19 sec) flibe.inp -0.117512040363E+01 OK ( 0.14 sec) fli_small1.inp 1.310083443876858 OK ( 0.03 sec) fli_small2.inp -0.280532103030175 OK ( 0.06 sec) fli_small3.inp -0.204261021617205 OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/Fist/regtest-pol (92 of 217) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/Fist/regtest-excl-R (111 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/SE/regtest H2O-MNDO.inp -351.41062851273352 OK ( 0.05 sec) c2h4.inp -311.78373390456744 OK ( 0.04 sec) ch2o.inp -475.58698781898755 OK ( 0.08 sec) ch4.inp -180.05471494670985 OK ( 0.04 sec) ch4-restart.inp -180.05471494670991 OK ( 0.03 sec) h2o.inp -348.56201315272034 OK ( 0.20 sec) h2o_lsd.inp -348.56201315083587 OK ( 0.25 sec) h2op.inp -325.35457974557698 OK ( 0.09 sec) hcn.inp -346.49686119222844 OK ( 0.06 sec) hf.inp -499.98506659307861 OK ( 0.16 sec) nh4.inp -256.98965446201623 OK ( 0.09 sec) st.inp -2068.33296095935520 OK ( 0.68 sec) ch4-ot.inp -180.05385433112963 OK ( 0.23 sec) h2o_lsd-ot.inp -348.56201309940354 OK ( 4.09 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509739 OK ( 0.27 sec) NO2-ROKS.inp -746.41195754911269 OK ( 0.22 sec) c2h4_rm1.inp -306.76506723638988 OK ( 0.06 sec) h2op_2.inp -329.25843413988997 OK ( 0.58 sec) h2po4.inp -2630.34613336731400 OK ( 2.68 sec) geom.inp -5484.98115383715140 OK ( 4.66 sec) b2h6_pm6.inp -191.26932146375444 OK ( 0.24 sec) ch2o_pm6.inp -440.23051289700675 OK ( 0.43 sec) hcn_pm6.inp -314.52868313880913 OK ( 0.19 sec) H2O-MNDOD.inp -351.41062850631897 OK ( 0.35 sec) hcl.inp -277.98253318495534 OK ( 0.07 sec) brcl.inp -421.70439235613458 OK ( 0.13 sec) sih_x.inp -96.26092844300443 OK ( 0.06 sec) sih_y.inp -96.26092844300445 OK ( 0.10 sec) tio.inp -349.24954119989451 OK ( 0.08 sec) tio_noheader.inp -349.24954119989451 OK ( 0.10 sec) H2O-MNDO-si.inp -351.41062850810113 OK ( 0.05 sec) H2O-MNDO-si-nc.inp -351.41062851273352 OK ( 0.05 sec) h2o_gks.inp -312.50238362395936 OK ( 0.04 sec) h2o_gks_p.inp -312.50255232278306 OK ( 0.98 sec) h2o_gks_e.inp -312.28506268668906 OK ( 0.87 sec) ice-ewald-mol.inp -2502.02061965270150 OK ( 0.50 sec) ice-ewald-nomol.inp -2502.02061965270150 OK ( 0.53 sec) ice-ewald-r_cut.inp -2502.01852258319013 OK ( 0.55 sec) dimer_atprop.inp -697.08211512092419 OK ( 0.94 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/SE/regtest (100 of 217) done in 29.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246289271 OK ( 6.07 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080372850 OK ( 7.08 sec) CH3-BP-CAUCHY.inp -7.36936246289271 OK ( 6.19 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080372850 OK ( 7.09 sec) CH4-BP-MO_DIAG.inp -8.07859057522335 OK ( 4.62 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522335 OK ( 4.06 sec) CH4-BP-NONE.inp -8.07630758920020 OK ( 4.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-admm-2 (98 of 217) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/Fist/regtest-excl-G (113 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 1.27 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 1.06 sec) JAC_distr.inp -0.123353543684E+03 OK ( 18.27 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.43 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.07 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 1.26 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.33 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 1.55 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.51 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.19 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.11 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 0.46 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 0.46 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 0.47 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 1.31 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 1.19 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 1.62 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 1.18 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 1.27 sec) cubane_15.inp 0.1143720633 OK ( 0.53 sec) cubane_0.inp 0.1143720633 OK ( 0.50 sec) cf_genpot_debug.inp - OK ( 0.16 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 1.72 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 1.25 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.31 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.04 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.04 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.07 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.45 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.43 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.47 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.39 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/Fist/regtest-6 (93 of 217) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/ATOM/regtest-2 (114 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-md-extrap extrap-1.inp -34.29743948288446 OK ( 1.40 sec) extrap-2.inp -34.29743973262728 OK ( 1.35 sec) extrap-3.inp -34.29743973259223 OK ( 1.40 sec) extrap-4.inp -23.96820372058747 OK ( 1.63 sec) extrap-5.inp -34.29743973259222 OK ( 1.59 sec) extrap-6.inp -34.29743996643140 OK ( 1.11 sec) extrap-7.inp -24.76644638274717 OK ( 1.46 sec) extrap-8.inp -34.29743818524955 OK ( 1.00 sec) extrap-9.inp -34.29743969070998 OK ( 1.82 sec) extrap-10.inp -34.29743973259221 OK ( 1.38 sec) extrap-1-far.inp -34.03789137521019 OK ( 1.28 sec) extrap-2-far.inp -34.03789135561561 OK ( 1.27 sec) extrap-3-far.inp -34.03789135566727 OK ( 1.38 sec) extrap-4-far.inp -34.03789135566566 OK ( 1.24 sec) extrap-5-far.inp -34.03789135566728 OK ( 1.13 sec) extrap-6-far.inp -34.03789123925031 OK ( 1.25 sec) extrap-7-far.inp -34.03789133026788 OK ( 1.37 sec) extrap-8-far.inp -34.03789135566642 OK ( 1.24 sec) extrap-9-far.inp -34.03789156693585 OK ( 1.44 sec) extrap-10-far.inp -34.03789135566727 OK ( 1.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-md-extrap (103 of 217) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-lrigpw (115 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055041152 OK ( 1.21 sec) H2-big-2.inp -27.808422055528268 OK ( 1.11 sec) H2-big-3.inp -27.808586398678845 OK ( 1.11 sec) H2-big-4.inp -27.808505168773831 OK ( 1.23 sec) H2-big-5.inp -18.233645147453608 OK ( 0.59 sec) H2-big-6.inp -18.233645147453608 OK ( 0.46 sec) H2-big-7.inp -27.808422055041152 OK ( 2.35 sec) H2-big-8.inp -27.808422055041159 OK ( 2.19 sec) H2-big-9.inp -27.808395635731483 OK ( 1.17 sec) H2-big-10.inp -27.861569041587948 OK ( 4.83 sec) H2-big-11.inp -27.861591093453338 OK ( 9.26 sec) H2-big-12.inp -27.808422055041152 OK ( 1.16 sec) H2O-32-se-ls-2.inp -91.844809918019422 OK ( 1.15 sec) H2-big-nimages.inp -27.808422055041152 OK ( 1.25 sec) H2O-32-dftb-ls-2.inp -32.574187310759363 OK ( 0.23 sec) H2O-32-dftb-ls-2-2.inp -32.566467831901441 OK ( 0.75 sec) H2O-32-dftb-ls-3.inp -65.156508574688971 OK ( 0.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-dm-ls-scf-1 (101 of 217) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QMMM/QS/regtest-3 (112 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-lrigpw-2 (116 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797546 OK ( 6.63 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672462 OK ( 7.55 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209011 OK ( 9.97 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230254 OK ( 1.46 sec) Ar_neumann.inp -21.07453252008566 OK ( 22.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-ps-implicit-1-2 (94 of 217) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-admm-3 (117 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.407240364456314 OK ( 21.37 sec) H2O_DSD-BLYP.inp -76.445481876244159 OK ( 22.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-double-hybrid-2 (99 of 217) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-gw-cubic (118 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245524873 OK ( 6.67 sec) CH3-BP-NONE_DM.inp -7.36784986949226 OK ( 6.34 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787150447 OK ( 7.24 sec) CH4-BP-NONE_DM.inp -8.07630758920039 OK ( 4.30 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364430 OK ( 4.80 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448824593 OK ( 3.46 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554813 OK ( 4.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/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_19-32-43/tests/QS/regtest-double-hybrid-1 (119 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134796 OK ( 21.60 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400041282 OK ( 11.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-ps-implicit-2-3 (105 of 217) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-mp2-4 (120 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.10 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 ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.09 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 ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.10 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 ( 0.09 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 ( 0.10 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535281 OK ( 0.12 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 ( 0.09 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 ( 0.10 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 ( 0.09 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.10 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 ( 0.10 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.11 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 ( 0.10 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.10 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 ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.12 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 ( 0.10 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 ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.10 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 ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.12 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 ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.09 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 ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.11 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 ( 0.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/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_19-32-43/tests/QS/regtest-sym-3 (121 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674841391 OK ( 3.85 sec) H2O-meta.inp -17.16168353864566 OK ( 3.67 sec) H2O-meta_res0.inp -17.16173774136352 OK ( 1.52 sec) H2O-meta_res1.inp -17.16200759021188 OK ( 1.07 sec) H2O-meta_res2.inp -17.16019189138903 OK ( 2.43 sec) H2O-meta_res3.inp -17.16211383661782 OK ( 2.14 sec) H2O-tpss.inp -34.47564039699694 OK ( 1.59 sec) H2O-tpss_new.inp -34.47564039699694 OK ( 1.32 sec) farming.inp - OK ( 4.33 sec) H2O-meta_coord.inp -0.171568202244E+02 OK ( 3.75 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 1.95 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 2.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-gpw-2-2 (106 of 217) done in 33.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.09 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 0.44 sec) nh3-meta-ref.inp - OK ( 0.18 sec) nh3-meta-ref2.inp - OK ( 0.10 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 0.51 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 0.48 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 0.46 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 0.53 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 0.46 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 0.47 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 0.96 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.06 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.15 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.18 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.15 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.19 sec) H2O-restraint_3x3.inp 0.769155421055E-03 OK ( 0.06 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.15 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.14 sec) loop.inp -0.110975214201E+01 OK ( 0.36 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.11 sec) cyhex.inp 0.334467445119E-01 OK ( 0.11 sec) cycbut.inp 0.146699955633E+00 OK ( 0.12 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.05 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.08 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.06 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.05 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.08 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.09 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.10 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.10 sec) acn_respa.inp -0.161228239673E+00 OK ( 0.87 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.16 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.51 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.18 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.17 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.17 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 0.49 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 0.43 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.14 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.07 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 0.36 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 0.52 sec) nh3-meta-walks_1r.inp 0.955868401521E-02 OK ( 0.45 sec) nh3-meta-walks_2r.inp 0.146633526492E-01 OK ( 0.43 sec) H2O-meta-combine.inp 0.103117811762E-02 OK ( 0.12 sec) lewis.inp -25.423499443424980 OK ( 0.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/Fist/regtest-4 (108 of 217) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-gpw-6-4 (122 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/LIBTEST (123 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/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 ( 0.10 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.07 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.10 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 ( 0.08 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.07 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.09 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 ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.10 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.09 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.14 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 ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.18 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 ( 0.11 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 ( 0.09 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.10 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 ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.10 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 ( 0.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/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_19-32-43/tests/Fist/regtest-5-vib (124 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/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 ( 0.04 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 ( 0.08 sec) F_2.inp -24.171954774816 OK ( 0.07 sec) F_3.inp -24.171954774816 OK ( 0.06 sec) F_4.inp -23.517790822115 OK ( 0.06 sec) F_5.inp -23.437623684262 OK ( 0.06 sec) U.inp -25598.253318868748 OK ( 3.89 sec) Ru.inp -15.9518066199 OK ( 2.20 sec) Ru_basis.inp -15.951806619855 OK ( 0.06 sec) Ru_conf.inp -15.9897774741 OK ( 3.81 sec) atom_1.inp -0.462506882641 OK ( 0.05 sec) atom_2.inp -0.356859139125 OK ( 0.04 sec) atom_3.inp -0.462506882641 OK ( 0.06 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 ( 0.03 sec) atom_c5.inp -0.460470116001 OK ( 0.03 sec) slater_0.inp -2.847630187388 OK ( 0.01 sec) slater_1.inp -526.292493965897 OK ( 0.01 sec) slater_2.inp -24.243036046118 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 3762956.0616812208 OK ( 0.15 sec) slater_7.inp -2.8616551247 OK ( 0.40 sec) slater_8.inp -0.1875976021 OK ( 0.04 sec) slater_9.inp -525.7615443522 OK ( 0.15 sec) slater_10.inp -2.841058209720 OK ( 0.01 sec) Hg.inp -19601.624766751447 OK ( 2.18 sec) C.inp -37.799871796427 OK ( 0.29 sec) C_ADMM.inp -37.758721798834 OK ( 0.17 sec) C_tpss.inp -37.801438870459 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/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_19-32-43/tests/QS/regtest-hfx-stress (125 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.14 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.33 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.22 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.68 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.20 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.37 sec) al2o3.inp -0.281494799779E+03 OK ( 0.88 sec) al2o3-res.inp -0.281518554272E+03 OK ( 1.74 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.28 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.33 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.38 sec) nh3_dist_npt.inp -0.612567549412E+00 OK ( 0.42 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.20 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.17 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.17 sec) cu_eam_3.inp -0.089118611086518 OK ( 2.36 sec) NaCl.inp -0.754271873807E+02 OK ( 0.54 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.52 sec) water_2_TS.inp -0.0007023080 OK ( 2.93 sec) water_2_TS_CG.inp -0.0034700359 OK ( 6.42 sec) argon.inp -0.0001787063 OK ( 1.73 sec) 2d_pot.inp -0.5533958425 WRONG RESULT TEST 25 ace_ala_nme.inp -0.1185300854 OK ( 0.36 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.42 sec) ace_ala_nme-amber.inp -0.1257394724 OK ( 0.34 sec) agpt.inp -0.292077327941E+01 OK ( 0.41 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.08 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.03 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.03 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/Fist/regtest-3 (109 of 217) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-admm-1 (126 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.418610960209946 OK ( 23.42 sec) CH3_B2PLYP_allelec.inp -39.776989558289067 OK ( 20.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-double-hybrid-3 (104 of 217) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-sym-4 (127 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 6.61 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 8.51 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 7.78 sec) NO2-EPR-keys-1.inp -0.137161E-02 OK ( 5.51 sec) H2Om.inp -75.90112324269244 OK ( 6.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-epr-1 (107 of 217) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-sym-2 (128 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166135153 OK ( 0.54 sec) C4H10-qmmm-gauss-1.inp -27.99615935895866 OK ( 0.37 sec) C4H10-qmmm-gauss-2.inp -14.5644203759 OK ( 0.47 sec) C4H10-qmmm-gauss-3.inp -16.28646466218862 OK ( 0.91 sec) C4H10-qmmm-gauss-4.inp -14.20640099629949 OK ( 1.04 sec) C4H10-qmmm-gauss-5.inp -14.20640099629951 OK ( 0.97 sec) C4H10-qmmm-gauss-6.inp -14.20640099629964 OK ( 1.02 sec) C4H10-qmmm-gauss-7.inp -14.93841856898772 OK ( 1.06 sec) C4H10-qmmm-gauss-9.inp -14.5593809075 OK ( 0.56 sec) C4H10-qmmm-gauss-10.inp -58.7819435512 OK ( 0.69 sec) C4H10-qmmm-gauss-11.inp -69.4186451941 OK ( 1.56 sec) C11H24-qmmm-gauss-0.inp -27.4305594837 OK ( 1.37 sec) sio2-qmmm-gauss-1.inp -487.25602647620713 OK ( 1.40 sec) sio2-qmmm-gauss-2.inp -487.31898447629749 OK ( 1.40 sec) sio2-qmmm-gauss-3.inp -488.02714101493734 OK ( 0.92 sec) constr.inp -28.2314151412 OK ( 2.76 sec) C4H10-qmmm-gauss-12.inp -14.20640099629962 OK ( 1.04 sec) constr_hb_mm.inp -30.72831524242599 OK ( 1.85 sec) constr_hb_qm.inp -30.55019251857211 OK ( 1.81 sec) water_3_dist.inp -0.171314409831E+02 OK ( 0.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QMMM/QS/regtest-3 (112 of 217) done in 27.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223441 OK ( 6.04 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401852 OK ( 2.52 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312671 OK ( 2.61 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702200 OK ( 6.60 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245502227 OK ( 2.11 sec) Li-hybrid-MCY3.inp -7.46323602712953 OK ( 9.76 sec) Ne-hybrid-MCY3.inp -128.86159937474898 OK ( 3.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-hybrid-3 (110 of 217) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-sym-5 (130 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.04 sec) c_27_CdSb.inp - OK ( 0.06 sec) c_27_Cementite.inp - OK ( 0.09 sec) c_27_CNCl.inp - OK ( 0.05 sec) c_27_Co2Si.inp - OK ( 0.11 sec) c_27_CrB.inp - OK ( 0.05 sec) c_27_Cu3Sb.inp - OK ( 0.06 sec) c_27_CuSbS2.inp - OK ( 0.07 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 ( 0.05 sec) c_27_Ga3Pt5.inp - OK ( 0.06 sec) c_27_GeS.inp - OK ( 0.06 sec) c_27_gPu.inp - OK ( 0.03 sec) c_27_HgCl2.inp - OK ( 0.05 sec) c_27_I2.inp - OK ( 0.04 sec) c_27_KCNS.inp - OK ( 0.07 sec) c_27_MgB2C2.inp - OK ( 0.16 sec) c_27_MgB4.inp - OK ( 0.09 sec) c_27_MnP.inp - OK ( 0.06 sec) c_27_MoPt2.inp - OK ( 0.05 sec) c_27_PbCl2.inp - OK ( 0.05 sec) c_27_PtSn4.inp - OK ( 0.05 sec) c_27_ReSi2.inp - OK ( 0.05 sec) c_27_Sb2O3.inp - OK ( 0.06 sec) c_27_Sb2S3.inp - OK ( 0.06 sec) c_27_sGa.inp - OK ( 0.03 sec) c_27_SnS.inp - OK ( 0.04 sec) c_27_SSi2.inp - OK ( 0.05 sec) c_27_TiO2.inp - OK ( 0.10 sec) c_27_TiS2.inp - OK ( 0.05 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 ( 0.04 sec) c_28_CO.inp - OK ( 0.03 sec) c_28_corundum.inp - OK ( 0.07 sec) c_28_CoU.inp - OK ( 0.04 sec) c_28_CuPt.inp - OK ( 0.05 sec) c_28_Ga4Ni.inp - OK ( 0.06 sec) c_28_NH3.inp - OK ( 0.07 sec) c_28_NiSSb.inp - OK ( 0.07 sec) c_29_Al12W.inp - OK ( 0.09 sec) c_29_aN2.inp - OK ( 0.04 sec) c_29_BC8.inp - OK ( 0.05 sec) c_29_bixbyite.inp - OK ( 0.18 sec) c_29_SC16.inp - OK ( 0.06 sec) c_29_skutterudite.inp - OK ( 0.07 sec) c_2_aPu.inp - OK ( 0.08 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 ( 0.05 sec) c_31_C3Pu2.inp - OK ( 0.10 sec) c_31_cl16.inp - OK ( 0.05 sec) c_31_Cu5Zn8.inp - OK ( 0.10 sec) c_31_Fe4C.inp - OK ( 0.04 sec) c_31_MgAgAs.inp - OK ( 0.10 sec) c_31_MgSnCu4.inp - OK ( 0.09 sec) c_31_SiF4.inp - OK ( 0.05 sec) c_31_sulvanite.inp - OK ( 0.08 sec) c_31_zincblende.inp - OK ( 0.06 sec) c_32_Ag2O.inp - OK ( 0.06 sec) c_32_aPo.inp - OK ( 0.04 sec) c_32_aReO3.inp - OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/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_19-32-43/tests/QS/regtest-ri-laplace-mp2 (131 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-gapw-3 (129 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198121 OK ( 4.50 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522335 OK ( 4.13 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105474 OK ( 4.07 sec) CH4-BP-CAUCHY.inp -8.07859057522335 OK ( 3.94 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105474 OK ( 4.21 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554813 OK ( 4.65 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003344197 OK ( 4.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/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_19-32-43/tests/QS/regtest-sym-1 (132 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/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 ( 0.21 sec) c_17_SeTl.inp - OK ( 0.06 sec) c_17_Si2U3.inp - OK ( 0.06 sec) c_17_SiU3.inp - OK ( 0.07 sec) c_17_TCC.inp - OK ( 0.05 sec) c_17_ThH2.inp - OK ( 0.04 sec) c_17_V4Zn5.inp - OK ( 0.06 sec) c_17_zircon.inp - OK ( 0.08 sec) c_1_AsKSe2.inp - OK ( 0.06 sec) c_1_FeS2.inp - OK ( 0.06 sec) c_21_bainite.inp - OK ( 0.06 sec) c_21_bquartz.inp - OK ( 0.07 sec) c_21_CrSi2.inp - OK ( 0.06 sec) c_21_Mg2Ni.inp - OK ( 0.06 sec) c_22_Al5C3N.inp - OK ( 0.09 sec) c_22_bgraphite.inp - OK ( 0.04 sec) c_22_BN.inp - OK ( 0.04 sec) c_22_moissanite4.inp - OK ( 0.05 sec) c_22_moissanite6.inp - OK ( 0.07 sec) c_22_wurzite.inp - OK ( 0.05 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 ( 0.03 sec) c_24_AlB4Mg.inp - OK ( 0.06 sec) c_24_AlCCr2.inp - OK ( 0.07 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 ( 0.11 sec) c_24_CoSn.inp - OK ( 0.05 sec) c_24_Ctb.inp - OK ( 0.06 sec) c_24_Cu2Te.inp - OK ( 0.07 sec) c_24_CuS.inp - OK ( 0.06 sec) c_24_graphite.inp - OK ( 0.05 sec) c_24_hcpA3.inp - OK ( 0.03 sec) c_24_idealo.inp - OK ( 0.04 sec) c_24_InNi2.inp - OK ( 0.06 sec) c_24_lavesC14.inp - OK ( 0.05 sec) c_24_lavesC36.inp - OK ( 0.10 sec) c_24_Li3N.inp - OK ( 0.04 sec) c_24_LiBC.inp - OK ( 0.06 sec) c_24_londsalite.inp - OK ( 0.04 sec) c_24_MoS2.inp - OK ( 0.10 sec) c_24_Na3As.inp - OK ( 0.05 sec) c_24_Ni3Sn.inp - OK ( 0.08 sec) c_24_NiAs.inp - OK ( 0.05 sec) c_24_sHex.inp - OK ( 0.03 sec) c_24_tridymite.inp - OK ( 0.06 sec) c_24_W2B5.inp - OK ( 0.09 sec) c_25_AgAuSe.inp - OK ( 0.07 sec) c_25_AlPS4.inp - OK ( 0.10 sec) c_25_BaS3.inp - OK ( 0.06 sec) c_27_aIrV.inp - OK ( 0.04 sec) c_27_aNp.inp - OK ( 0.05 sec) c_27_aS.inp - OK ( 0.09 sec) c_27_aU.inp - OK ( 0.03 sec) c_27_bP.inp - OK ( 0.05 sec) c_27_C3Cr7.inp - OK ( 0.27 sec) c_27_CaCl2.inp - OK ( 0.04 sec) c_27_CaTiO3.inp - OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/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_19-32-43/tests/QS/regtest-cdft-4-3 (133 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.11 sec) c_8_Fe2P.inp - OK ( 0.08 sec) c_8_gSe.inp - OK ( 0.02 sec) c_8_Ni3S2.inp - OK ( 0.05 sec) c_9_LiNbO3.inp - OK ( 0.07 sec) c_9_moissanite.inp - OK ( 0.05 sec) c_9_NiS.inp - OK ( 0.05 sec) c_s24_CrCl3.inp - OK ( 0.08 sec) G_C1.inp - OK ( 0.03 sec) G_C2h.inp - OK ( 0.02 sec) G_C2.inp - OK ( 0.01 sec) G_C2v.inp - OK ( 0.02 sec) G_C3h.inp - OK ( 0.03 sec) G_C3.inp - OK ( 0.05 sec) G_C3v.inp - OK ( 0.02 sec) G_C4h.inp - OK ( 0.02 sec) G_C4.inp - OK ( 0.03 sec) G_C4v.inp - OK ( 0.02 sec) G_C5h.inp - OK ( 0.03 sec) G_C5.inp - OK ( 0.02 sec) G_C5v.inp - OK ( 0.03 sec) G_C6h.inp - OK ( 0.01 sec) G_C6.inp - OK ( 0.03 sec) G_C6v.inp - OK ( 0.02 sec) G_C7h.inp - OK ( 0.02 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 ( 0.06 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 ( 0.02 sec) G_D2h.inp - OK ( 0.02 sec) G_D2.inp - OK ( 0.01 sec) G_D3d.inp - OK ( 0.01 sec) G_D3h.inp - OK ( 0.01 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 ( 0.02 sec) G_D5h.inp - OK ( 0.02 sec) G_D5.inp - OK ( 0.02 sec) G_D6d.inp - OK ( 0.08 sec) G_D6h.inp - OK ( 0.01 sec) G_D6.inp - OK ( 0.01 sec) G_D7d.inp - OK ( 0.03 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 ( 0.02 sec) G_Dinfh.inp - OK ( 0.04 sec) G_Ih.inp - OK ( 0.03 sec) G_I.inp - OK ( 0.08 sec) G_Kh.inp - OK ( 0.01 sec) G_Oh.inp - OK ( 0.04 sec) G_O.inp - OK ( 0.03 sec) G_S4.inp - OK ( 0.01 sec) G_S6.inp - OK ( 0.02 sec) G_S8.inp - OK ( 0.02 sec) G_Td.inp - OK ( 0.02 sec) G_Th.inp - OK ( 0.02 sec) G_T.inp - OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/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_19-32-43/tests/Fist/regtest-1-2 (134 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664194 OK ( 1.38 sec) c8_broy.inp -43.77621008751392 OK ( 1.48 sec) c8_broy_gop.inp -44.22132785406081 OK ( 2.88 sec) c8_broy_gapw.inp -41.31719460954822 OK ( 2.80 sec) c8_broy_gapw_gop.inp -41.82739236901941 OK ( 6.20 sec) Ne_nlcc_md.inp -70.15254024270207 OK ( 4.24 sec) c8_broy_elpa.inp -43.77621008751574 OK ( 1.50 sec) Ne_GAPW_nlcc_md.inp -70.17028025545552 OK ( 3.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/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_19-32-43/tests/Fist/regtest-1-3 (135 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155212692789931 OK ( 13.38 sec) H2O_B2PLYP.inp -76.418606876210703 OK ( 22.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-double-hybrid-1 (119 of 217) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-cdft-diag (136 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.11 sec) wat_freq_norot.inp 1736.710173 OK ( 0.12 sec) wat_freq_freeze.inp -37.593284 OK ( 0.08 sec) wat_mode_sel.inp 3370.325146 OK ( 0.09 sec) wat_mode_sel_range.inp 1736.718534 OK ( 0.08 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.39 sec) N3dye_geoopt.inp 0.5616272352 OK ( 13.60 sec) N3dye_vib_bfgs.inp 1503.827445 OK ( 3.20 sec) N3dye_vib_bfgs2.inp 1721.151831 OK ( 1.12 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.32 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.11 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.32 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 1.09 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/Fist/regtest-5-vib (124 of 217) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-rtp-2 (137 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.20 sec) c_32_B6Cu.inp - OK ( 0.05 sec) c_32_BaHg11.inp - OK ( 0.10 sec) c_32_bcc.inp - OK ( 0.06 sec) c_32_bcristobalite.inp - OK ( 0.20 sec) c_32_Ca33Ge.inp - OK ( 0.15 sec) c_32_Ca7Ge.inp - OK ( 0.29 sec) c_32_causterite.inp - OK ( 0.15 sec) c_32_cferrite.inp - OK ( 0.67 sec) c_32_Cr23C6.inp - OK ( 0.52 sec) c_32_Cr3Si.inp - OK ( 0.09 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 ( 0.34 sec) c_32_fcc.inp - OK ( 0.13 sec) c_32_ferrite.inp - OK ( 0.17 sec) c_32_fluorite.inp - OK ( 0.21 sec) c_32_Ga4Ni3.inp - OK ( 0.26 sec) c_32_hausterite.inp - OK ( 0.17 sec) c_32_Heusler.inp - OK ( 0.36 sec) c_32_hferrite16.inp - OK ( 0.17 sec) c_32_hferrite54.inp - OK ( 0.21 sec) c_32_La2O3.inp - OK ( 0.10 sec) c_32_NaCl.inp - OK ( 0.23 sec) c_32_NbO.inp - OK ( 0.06 sec) c_32_NiTi2.inp - OK ( 0.24 sec) c_32_Pt3O4.inp - OK ( 0.11 sec) c_32_Sb2Tl7.inp - OK ( 0.14 sec) c_32_Si34.inp - OK ( 0.26 sec) c_32_Si46.inp - OK ( 0.16 sec) c_32_spinel.inp - OK ( 0.23 sec) c_32_UB12.inp - OK ( 0.18 sec) c_3_Te.inp - OK ( 0.02 sec) c_4_PbZrO3.inp - OK ( 0.05 sec) c_5_AgAuTe4.inp - OK ( 0.06 sec) c_5_AlCl3.inp - OK ( 0.07 sec) c_5_AsCu3S4.inp - OK ( 0.20 sec) c_5_aSe.inp - OK ( 0.15 sec) c_5_AsGa.inp - OK ( 0.04 sec) c_5_AsK3S4.inp - OK ( 0.10 sec) c_5_Au5Mn2.inp - OK ( 0.05 sec) c_5_AuTe2.inp - OK ( 0.07 sec) c_5_B2Pd5.inp - OK ( 0.10 sec) c_5_bSe.inp - OK ( 0.07 sec) c_5_CdTe.inp - OK ( 0.03 sec) c_5_CeNiC2.inp - OK ( 0.05 sec) c_5_CuO.inp - OK ( 0.04 sec) c_5_FeCaSi2O6.inp - OK ( 0.11 sec) c_5_GeS2.inp - OK ( 0.07 sec) c_5_HgBr2.inp - OK ( 0.04 sec) c_5_KClO3.inp - OK ( 0.09 sec) c_5_NiTi.inp - OK ( 0.04 sec) c_5_O2.inp - OK ( 0.03 sec) c_5_P84.inp - OK ( 0.36 sec) c_5_PdSn2.inp - OK ( 0.04 sec) c_5_Pu.inp - OK ( 0.06 sec) c_5_ZrO2.inp - OK ( 0.06 sec) c_7_AgZn.inp - OK ( 0.06 sec) c_7_BiI3.inp - OK ( 0.04 sec) c_7_cubane.inp - OK ( 0.09 sec) c_7_FeTiO3.inp - OK ( 0.07 sec) c_7_PdAl.inp - OK ( 0.12 sec) c_8_AlF3.inp - OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/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_19-32-43/tests/QS/regtest-gpw-6-3 (138 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-gw-cubic G0W0_H2O_PBE0.inp 16.66 OK ( 9.31 sec) G0W0_H2O_PBE_periodic.inp 15.50 OK ( 20.05 sec) G0W0_OH_PBE.inp 11.65 OK ( 9.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-gw-cubic (118 of 217) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/Fist/regtest-15 (139 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557463637 OK ( 9.70 sec) H2O_ADMM_MP2.inp -17.275288074987081 OK ( 24.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-mp2-4 (120 of 217) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-hybrid-2 (140 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.06 sec) c_10_Al3Ni2.inp - OK ( 0.04 sec) c_10_aSm.inp - OK ( 0.07 sec) c_10_BaPtSb.inp - OK ( 0.04 sec) c_10_bB.inp - OK ( 0.65 sec) c_10_Bi2Te3.inp - OK ( 0.05 sec) c_10_bO2.inp - OK ( 0.03 sec) c_10_CaC6.inp - OK ( 0.06 sec) c_10_caswellsiverite.inp - OK ( 0.06 sec) c_10_Fe7W6.inp - OK ( 0.07 sec) c_10_H3Ho.inp - OK ( 0.09 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 ( 0.04 sec) c_10_WC.inp - OK ( 0.04 sec) c_12_Al2CdS4.inp - OK ( 0.06 sec) c_12_BPO4.inp - OK ( 0.06 sec) c_13_MoNi4.inp - OK ( 0.07 sec) c_13_PdS.inp - OK ( 0.07 sec) c_13_Te4Ti5.inp - OK ( 0.05 sec) c_14_cristaobalite.inp - OK ( 0.06 sec) c_14_keatite.inp - OK ( 0.14 sec) c_14_ST12.inp - OK ( 0.06 sec) c_15_BaS3.inp - OK ( 0.05 sec) c_15_chalcopyrite.inp - OK ( 0.06 sec) c_15_PZT.inp - OK ( 0.07 sec) c_15_stannite.inp - OK ( 0.08 sec) c_17_Al2Cu.inp - OK ( 0.05 sec) c_17_Al3Ti.inp - OK ( 0.05 sec) c_17_Al3Zr.inp - OK ( 0.08 sec) c_17_Al4Ba.inp - OK ( 0.05 sec) c_17_anatase.inp - OK ( 0.06 sec) c_17_aPa.inp - OK ( 0.03 sec) c_17_AsCuSiZr.inp - OK ( 0.10 sec) c_17_AuCu.inp - OK ( 0.05 sec) c_17_B50.inp - OK ( 0.29 sec) c_17_bBeO.inp - OK ( 0.07 sec) c_17_BCT5Si.inp - OK ( 0.04 sec) c_17_bNp.inp - OK ( 0.03 sec) c_17_bSn.inp - OK ( 0.03 sec) c_17_bU.inp - OK ( 0.07 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 ( 0.09 sec) c_17_In2S3.inp - OK ( 0.12 sec) c_17_In.inp - OK ( 0.02 sec) c_17_Ir3Si.inp - OK ( 0.06 sec) c_17_Mn12Th.inp - OK ( 0.06 sec) c_17_Mn3O4.inp - OK ( 0.07 sec) c_17_MoB.inp - OK ( 0.05 sec) c_17_MoSi2.inp - OK ( 0.05 sec) c_17_N2.inp - OK ( 0.03 sec) c_17_NbNi8.inp - OK ( 0.07 sec) c_17_NbP.inp - OK ( 0.04 sec) c_17_PbO.inp - OK ( 0.03 sec) c_17_PPr4.inp - OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-sym-1 (132 of 217) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-dm-ls-scf-2 (141 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731282717 OK ( 8.98 sec) H2_tz2p_lri_diag.inp -1.05776908391420 OK ( 2.82 sec) H2_tz2p_lri_ot.inp -1.10263848157933 OK ( 2.54 sec) O2_opt_lribas.inp 0.0001055025 OK ( 3.86 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 3.33 sec) O2_debug_ints.inp - OK ( 3.19 sec) H2O_lri_stress.inp -17.14960221353933 OK ( 2.19 sec) H2O_lri_inv_autoselect.inp -17.14529622380469 OK ( 1.11 sec) H2O_lri_shg.inp -10.25090613732853 OK ( 1.54 sec) H2O_lri_molopt.inp -17.16069000810250 OK ( 11.01 sec) H2O_lri_ppl.inp 0.00096169 OK ( 10.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-lrigpw (115 of 217) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-cdft-4-2 (142 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679E+00 OK ( 11.85 sec) ch3.inp 2.83902802E+01 OK ( 5.37 sec) ch4-admm.inp -7.10694629E+00 OK ( 10.11 sec) h2o.inp 1.26297506E+01 OK ( 3.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-hfx-stress (125 of 217) done in 33.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246289269 OK ( 5.98 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246289271 OK ( 6.27 sec) CH3-BP-NONE.inp -7.36784986949226 OK ( 6.18 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794174099 OK ( 6.76 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 5.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-admm-1 (126 of 217) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/DFTB/regtest-nonscc (143 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-gapw-3 CO.inp -113.27555193628928 OK ( 3.14 sec) CO_xastpxhh.inp -103.60211898340981 OK ( 8.24 sec) CO_xastpval.inp -113.27555193676164 OK ( 0.78 sec) CO_xastpxhh_loclist.inp -89.94440214365781 OK ( 1.36 sec) CO_xes_core1homo0.inp -112.77416154443804 OK ( 3.91 sec) CO_xes_core0.5.inp -103.51266887220335 OK ( 7.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-gapw-3 (129 of 217) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/SE/regtest-4 (145 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/Fist/regtest-2 (144 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/LIBTEST test_01.inp - OK ( 4.55 sec) test_02.inp - OK ( 1.51 sec) test_pw.inp - OK ( 0.18 sec) test_pw_02.inp - OK ( 0.01 sec) test_pw_03.inp - OK ( 0.01 sec) test_pw_04.inp - OK ( 12.12 sec) test_pw_05.inp - OK ( 0.03 sec) test_cp_fm_gemm_01.inp - OK ( 0.16 sec) test_cp_fm_gemm_02.inp - OK ( 0.18 sec) eig.inp - OK ( 0.01 sec) dbcsr_mm_blas.inp - OK ( 0.14 sec) dbcsr_multistack.inp - OK ( 0.21 sec) dbcsr_types.inp - OK ( 0.21 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.40 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.34 sec) dbcsr_blocks_03.inp 21561533688.640675 OK ( 0.41 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.33 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.35 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.20 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.21 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.24 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.31 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.20 sec) dbcsr_io_1.inp - OK ( 0.10 sec) dbcsr_order_N.inp 1910924.8949438259 OK ( 3.67 sec) test_eri_mme_accuracy.inp - OK ( 1.15 sec) test_eri_mme_performance.inp - OK ( 4.12 sec) test_minimax.inp - OK ( 0.61 sec) test_shg_integrals_01.inp - OK ( 1.65 sec) test_shg_integrals_02.inp - OK ( 0.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/LIBTEST (123 of 217) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-nmr-5 (146 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615058 OK ( 1.58 sec) HeH-cdft-newton-fd1.inp -2.432124885861280 OK ( 5.41 sec) HeH-cdft-md-newton-1-1.inp -2.438122049442575 OK ( 3.02 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661479032 OK ( 3.82 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661479383 OK ( 4.11 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966301733 OK ( 4.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-cdft-4-3 (133 of 217) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QMMM/QS/regtest-shell-pol (147 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2148533335 OK ( 3.74 sec) si8_lsd_broy_wc_list.inp 992.1692767589 OK ( 3.76 sec) si8_lsd_broy_wc_list_rst.inp 991.9475504060 OK ( 3.68 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 3.69 sec) c8_kerker.inp -44.11857062837851 OK ( 0.83 sec) c8_pmix.inp -43.56688833744322 OK ( 0.87 sec) c8_pmix_gapw.inp -41.11266625407769 OK ( 1.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/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_19-32-43/tests/QS/regtest-stress (148 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 0.82 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 1.42 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 1.05 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 0.88 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 0.87 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 0.98 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 0.53 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 0.92 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 0.40 sec) H2-rtp-efield.inp -0.82968796540245 OK ( 1.37 sec) H2-emd-efield.inp -0.894866854822E+00 OK ( 1.77 sec) H2-emd-efield-ramp.inp -0.886674608725E+00 OK ( 1.81 sec) H2-emd-efield-custom.inp -0.902238072010E+00 OK ( 1.93 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349549 OK ( 0.93 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701467638 OK ( 2.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/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_19-32-43/tests/QS/regtest-hirshfeld (149 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.21 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.18 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.18 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.18 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.21 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.23 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.19 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.18 sec) fixed_points.inp 17.200199874623511 OK ( 0.01 sec) mtd_test0.inp -0.752844452885E-02 OK ( 3.12 sec) mtd_test0_hill.inp -0.827793953457E-02 OK ( 3.58 sec) mtd_test0_cuthill.inp -0.876148634935E-02 OK ( 3.25 sec) mtd_test0_hillslow.inp -0.975271933342E-02 OK ( 3.07 sec) mtd_test0_cuthillslow.inp -0.980794744893E-02 OK ( 2.92 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/Fist/regtest-15 (139 of 217) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QMMM/QS/regtest-image (150 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 1.07 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 1.04 sec) water_3_dist.inp -0.146090953012E-03 OK ( 1.04 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.21 sec) water_hbonds_dist.inp 0.757996144598E-04 OK ( 1.01 sec) ethene.inp 0.300193181240E-02 OK ( 0.25 sec) butane.inp 0.465913117368E-01 OK ( 0.66 sec) deca_ala.inp -0.103615090453E+01 OK ( 1.85 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.33 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.35 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.26 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.23 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.28 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.29 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.28 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.15 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.31 sec) h2po4.inp -0.793833783008E+01 OK ( 0.60 sec) multi_psf.inp -0.379512460146E+01 OK ( 1.63 sec) multi_frag.inp -0.417322869047E+01 OK ( 3.42 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 2.91 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.08 sec) water_intern.inp 0.326709021725E-02 OK ( 0.06 sec) argon_msst.inp 0.400621469679E+03 OK ( 0.10 sec) argon_msst_damped.inp 0.393987889378E+03 OK ( 0.11 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_19-32-43/tests/Fist/regtest-1-2 (134 of 217) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/NEB/regtest-4 (151 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509169301586 OK ( 0.37 sec) ace_ala_nme_pm6_01.inp -67.527159993648183 OK ( 1.43 sec) ace_ala_nme_pm6_02.inp -67.527159993648411 OK ( 1.41 sec) ace_ala_nme_pm6_03.inp -67.527159993648411 OK ( 1.40 sec) ace_ala_nme_pm6_04.inp -67.527160019355051 OK ( 0.80 sec) ace_ala_nme_pm6_05.inp -67.527160019355051 OK ( 0.84 sec) ace_ala_nme_pm6_06.inp -67.527160019355051 OK ( 0.77 sec) ace_ala_nme_pm6_07.inp -67.527158328145561 OK ( 1.28 sec) ace_ala_nme_pm6_08.inp -67.527159054855247 OK ( 1.54 sec) ace_ala_nme_pm6_09.inp -67.527158472438487 OK ( 1.27 sec) ace_ala_nme_pm6_10.inp -67.527164560790197 OK ( 0.79 sec) ace_ala_nme_pm6_11.inp -67.527164857033085 OK ( 0.87 sec) ace_ala_nme_pm6_12.inp -67.527164857033085 OK ( 0.72 sec) H2O-32-dftb-trs4.inp -32.574186155822048 OK ( 0.20 sec) H2O-32-dftb-ls-5.inp -65.156508930405806 OK ( 0.30 sec) H2O-32-dftb-ls-6.inp -65.156509169301586 OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-dm-ls-scf-2 (141 of 217) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-meta (152 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.006619055781794 OK ( 18.09 sec) RI_laplace_MP2_CH3.inp -7.261684323126701 OK ( 19.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-ri-laplace-mp2 (131 of 217) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-mp2-2 (153 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38600303169699 OK ( 10.52 sec) 2H2O_dpa_2.inp -34.38595422741760 OK ( 10.12 sec) 2H2O_dpa_3.inp -34.38555794714240 OK ( 10.78 sec) 2H2O_dpa_4.inp -34.32111658813879 OK ( 8.19 sec) 2H2O_dpa_5.inp -34.38555802432710 OK ( 14.59 sec) 2H2O_dpa_6.inp -34.32111666286913 OK ( 12.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-lrigpw-2 (116 of 217) done in 69.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.27 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.41 sec) H+.inp 0.016349647995117 OK ( 0.45 sec) ef.inp 0.000237442973528 OK ( 0.02 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.21 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.06 sec) multipole_charge.inp -15.287642442896619 OK ( 0.08 sec) multipole_charge_check.inp -15.287641646632466 OK ( 0.08 sec) multipole_charge2.inp 6.596674009793627 OK ( 0.01 sec) multipole_charge3.inp 2.733060249900690 OK ( 0.02 sec) multipole_charge_dipole.inp -0.075070707584016 OK ( 0.01 sec) multipole_charge_quadrupole.inp -0.075069611498002 OK ( 0.01 sec) multipole_dipole.inp -0.010818588952921 OK ( 0.01 sec) multipole_dipole_quadrupole.inp -0.002019442612467 OK ( 0.01 sec) multipole_quadrupole.inp -0.001005395772078 OK ( 0.01 sec) multipole_zero.inp 0.113890035603409 OK ( 0.02 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 1.75 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 1.86 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855536 OK ( 1.68 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717447 OK ( 3.07 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400946 OK ( 1.08 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 0.90 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783034 OK ( 4.46 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514105243 OK ( 3.55 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.36 sec) multipole_charge.dbg_f_real.inp -0.445548301020534 OK ( 1.32 sec) multipole_charge.dbg_f_rec.inp -0.448621623307338 OK ( 0.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/Fist/regtest-1-3 (135 of 217) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-gpw-2-1 (155 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.10 sec) ch2o-2.inp -5.82159061359820 OK ( 0.10 sec) ch2o-3.inp -5.81373413468792 OK ( 0.17 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 ( 0.03 sec) h2-4.inp -0.71042952969308 OK ( 0.11 sec) h2o-32_1.inp -131.08636939008764 OK ( 0.57 sec) h2o-32_2.inp -131.07999691054357 OK ( 0.48 sec) h2o-32_3.inp -131.07520911566397 OK ( 0.38 sec) h2o-32_4.inp -131.07520911521175 OK ( 2.23 sec) MoS.inp -2.99616182900092 OK ( 0.32 sec) n2.inp -4.86560729572791 OK ( 0.53 sec) s2.inp -4.83731808711857 OK ( 0.20 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.07 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.30 sec) h2o-32_atprop.inp -131.08636939008764 OK ( 0.67 sec) co2_1.inp -8.55586246566686 OK ( 0.06 sec) co2_2.inp -8.55586246566685 OK ( 0.05 sec) co2_3.inp -8.55586246566685 OK ( 0.04 sec) si_kp1.inp -10.06358203475393 OK ( 0.63 sec) si_kp2.inp - OK ( 8.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/DFTB/regtest-nonscc (143 of 217) done in 21.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581146 OK ( 2.77 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728380 OK ( 4.02 sec) CH3-hybrid-handh-lsd.inp -39.50416074421447 OK ( 3.40 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535643 OK ( 3.37 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303292 OK ( 3.55 sec) NE-hybrid-HSE03-lda.inp -128.91384797313992 OK ( 3.80 sec) NE-hybrid-HSE06-lda.inp -128.80112152310463 OK ( 3.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-hybrid-2 (140 of 217) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-dft-vdw-corr-1 (156 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615058 OK ( 1.43 sec) HeH-cdft-newton-fd1backward.inp -2.80098998791693 OK ( 1.38 sec) HeH-cdft-newton-fd2.inp -2.71320152092332 OK ( 1.64 sec) HeH-cdft-newton-fd1central.inp -2.76357606841410 OK ( 1.87 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852644083125 OK ( 4.88 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516492 OK ( 1.14 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211811930971 OK ( 6.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-cdft-4-2 (142 of 217) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-gpw-9 (158 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QMMM/DFTB/regtest (157 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/SE/regtest-4 4ring1.inp -596.99320502268813 OK ( 1.79 sec) 4ring2.inp -596.99253696441372 OK ( 1.60 sec) 5ring1.inp -747.21035426294316 OK ( 1.66 sec) 5ring2.inp -747.21035426290973 OK ( 1.59 sec) 5ring3.inp -747.20965558443459 OK ( 1.90 sec) 6ring1.inp -896.90110401254856 OK ( 1.65 sec) 6ring2.inp -896.90118006227090 OK ( 1.82 sec) 6ring3.inp -896.90058084918030 OK ( 1.62 sec) 6ring4.inp -896.90057395795020 OK ( 1.68 sec) 6ring5.inp -896.90289382793651 OK ( 1.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/SE/regtest-4 (145 of 217) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-ot-refine-2 (154 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QMMM/QS/regtest-gapw (159 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429210068 OK ( 7.87 sec) input_shell.inp -178.836492432742830 OK ( 8.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/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_19-32-43/tests/QS/regtest-cdft-4-1 (160 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 2.22 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 2.03 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 1.30 sec) o2-gapw-uks-1.inp 0.754427E+03 OK ( 5.27 sec) o2-gapw-uks-3.inp 0.106841E+04 OK ( 6.09 sec) o2-gapw-uks-4.inp 0.766167E+03 OK ( 3.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-nmr-5 (146 of 217) done in 23.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641576940 OK ( 0.36 sec) htest_2.inp -17.14603641576939 OK ( 0.35 sec) htest_3.inp -17.14603641576940 OK ( 0.38 sec) htest_4.inp -17.14603641576941 OK ( 0.33 sec) htest_5.inp -17.14603641576939 OK ( 0.46 sec) htest_6.inp -17.14603641576940 OK ( 0.61 sec) htest_7.inp -17.13771713040777 OK ( 0.52 sec) htest_8.inp -17.13771713040777 OK ( 0.42 sec) htest_9.inp -17.13771713040777 OK ( 0.74 sec) hlsd_1.inp -16.81101156919301 OK ( 1.00 sec) hlsd_2.inp -16.81101156919300 OK ( 0.98 sec) hlsd_3.inp -16.81101156919301 OK ( 0.73 sec) hlsd_4.inp -16.81101156919301 OK ( 0.72 sec) hlsd_5.inp -16.81101156919301 OK ( 1.07 sec) hlsd_6.inp -16.80070757657567 OK ( 0.95 sec) hlsd_7.inp -16.80070757657567 OK ( 0.88 sec) hlsd_8.inp -16.80070757657569 OK ( 1.50 sec) hlsd_9.inp -16.80070757657567 OK ( 1.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-hirshfeld (149 of 217) done in 19.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.432173E-02 OK ( 1.97 sec) LiH-stress-lda-uks.inp -5.413E-02 OK ( 3.81 sec) LiH-stress-pbe-rks.inp 3.105924E-01 OK ( 3.19 sec) LiH-stress-pbe-uks.inp 1.151E-01 OK ( 6.54 sec) SiC-stress-pbe-nlcc.inp -1.846324E+01 OK ( 2.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-stress (148 of 217) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/Fist/regtest-1-1 (162 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.24 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.35 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.27 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.08 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.09 sec) H2O-32_SPME_res_2.inp -0.589934803324E+00 OK ( 0.09 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.09 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.09 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.26 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.10 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.41 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.08 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.10 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.25 sec) water_IPBV.inp -0.774426618721E+01 OK ( 0.67 sec) water_IPBV_flex.inp -0.642809999464E+01 OK ( 0.75 sec) sod.inp 0.119421504330E+02 OK ( 0.18 sec) sod2.inp 0.119421504330E+02 OK ( 0.15 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 0.89 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 0.80 sec) nacl_wat.inp -0.911029622425E+01 OK ( 2.07 sec) H2O-ST_debug.inp 0.0000019832 OK ( 4.31 sec) H2O-32_SPME_fixed_clv.inp -0.802202744326E-04 OK ( 0.27 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.23 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 3.66 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 4.04 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/Fist/regtest-2 (144 of 217) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/Fist/regtest-14 (164 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-chi-1 (163 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.524137 OK ( 5.28 sec) H2-vib_tc.inp -5.75148845 OK ( 4.44 sec) H2O-2.inp -17.14619644954590 OK ( 0.87 sec) H2O-3.inp -17.14553123459408 OK ( 0.91 sec) H2O-4.inp -17.14677584574921 OK ( 0.74 sec) ZrO.inp -62.20520122489679 OK ( 0.46 sec) Ar-12.inp -21.04251999575907 OK ( 0.83 sec) Ar-13.inp -21.12624107439709 OK ( 0.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-gpw-2-1 (155 of 217) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QMMM/QS/regtest-4 (161 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.13 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.10 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.12 sec) wdimmc_nonscc.inp -4.10169797261567 OK ( 0.10 sec) epc_1.inp -4.07357205844602 OK ( 0.18 sec) epc_2.inp -4.07355023693330 OK ( 0.10 sec) epc_3.inp -4.10500910796087 OK ( 0.13 sec) epc_4.inp -4.07358020377115 OK ( 0.21 sec) fdeb_1.inp - OK ( 0.99 sec) fdeb_2.inp - OK ( 0.82 sec) fdeb_3.inp - OK ( 0.61 sec) fdeb_4.inp - OK ( 1.08 sec) fdeb_5.inp - OK ( 0.78 sec) fdeb_6.inp - OK ( 1.02 sec) fdeb_7.inp - OK ( 1.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QMMM/DFTB/regtest (157 of 217) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/Fist/regtest-10 (165 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-ot-refine (166 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117666935 OK ( 0.43 sec) h2o_ot_chol_diis_1.inp -17.13847256793131 OK ( 0.29 sec) h2o_ot_lwdn_1.inp -17.09607220195588 OK ( 0.37 sec) h2o_ot_lwdn_diis_1.inp -17.13832134599279 OK ( 0.36 sec) o2_ot_chol_1.inp -31.70785812512160 OK ( 0.38 sec) o2_ot_chol_diis_1.inp -31.82229826057908 OK ( 0.57 sec) o2_ot_lwdn_1.inp -31.70373819277020 OK ( 0.41 sec) o2_ot_lwdn_diis_1.inp -31.81621403028392 OK ( 0.55 sec) h2o_ot_precond_2.inp -15.99989407894977 OK ( 0.16 sec) h2o_ot_precond_3.inp -15.99989407894977 OK ( 0.14 sec) h2o_ot_precond_5.inp -15.99918948158304 OK ( 0.20 sec) h2o_ot_precond_6.inp -15.99918948158304 OK ( 0.18 sec) h2o_ot_precond_7.inp -15.97103079410611 OK ( 0.13 sec) h2o_ot_precond_8.inp -15.97103079410608 OK ( 0.13 sec) h2o_ot_precond_10.inp -16.03148125381919 OK ( 0.15 sec) h2o_ot_precond_11.inp -16.03148125381919 OK ( 0.23 sec) no_ot_precond_2.inp -24.42342773825241 OK ( 0.31 sec) no_ot_precond_3.inp -24.42342773825242 OK ( 0.19 sec) no_ot_precond_5.inp -24.52785846603323 OK ( 0.17 sec) no_ot_precond_6.inp -24.52785846603322 OK ( 0.19 sec) no_ot_precond_7.inp -24.50843741738434 OK ( 0.20 sec) no_ot_precond_8.inp -24.50843741738435 OK ( 0.18 sec) no_ot_precond_10.inp -24.51330398784121 OK ( 0.20 sec) no_ot_precond_11.inp -24.51330398784120 OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-ot-refine-2 (154 of 217) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-cdft-1 (167 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976102 OK ( 4.46 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976103 OK ( 5.08 sec) Cu-H2-qmmm-image-2.inp -1.15440438006408 OK ( 4.49 sec) Cu-H2-qmmm-image-3.inp -1.11673069976121 OK ( 6.71 sec) Cu-H2-qmmm-image-4.inp -1.11520145054302 OK ( 1.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QMMM/QS/regtest-image (150 of 217) done in 25.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390000E+02 OK ( 18.53 sec) acid_water_meta.inp -79.84585655592811 OK ( 3.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-meta (152 of 217) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-mp2-1 (169 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260904 OK ( 3.17 sec) 2gly_IT-NEB-CV.inp -1.78745287511455 OK ( 4.10 sec) 2gly_IT-NEB-CV-res.inp -1.79824935438702 OK ( 1.46 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379295060330 OK ( 7.92 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84537893052629 OK ( 6.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/NEB/regtest-4 (151 of 217) done in 26.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612482205 OK ( 12.18 sec) H2O-02.inp -17.157097357547684 OK ( 10.88 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-mp2-2 (153 of 217) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QMMM/SE/regtest_2 (168 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-gapw-2 (170 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10962552566520 OK ( 17.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-gpw-9 (158 of 217) done in 18.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.17 sec) pot_input.inp 0.427871243040E-01 OK ( 0.04 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.04 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.04 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.05 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.04 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.06 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.05 sec) gmax.inp -0.108299222629E+01 OK ( 0.11 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.09 sec) argon_muc.inp -0.417066334171E+00 OK ( 0.73 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 0.67 sec) argon.inp -0.211229963864E+00 OK ( 0.53 sec) argon_npt.inp -0.205974024480E+00 OK ( 0.47 sec) water_1.inp 0.374760458659E-02 OK ( 0.72 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.10 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.09 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.11 sec) water_2.inp 0.268336530288E-02 OK ( 0.58 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 0.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/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_19-32-43/tests/QS/regtest-md-lgvregion (172 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QMMM/QS/regtest-2-erf (171 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 0.49 sec) argon-nose.inp -0.169562375558E+00 OK ( 0.85 sec) argon-csvr.inp -0.170032262039E+00 OK ( 0.52 sec) argon-gle.inp -0.178882251343E+00 OK ( 0.67 sec) argon-gle_r.inp -0.170320310331E+00 OK ( 0.75 sec) water_mm3.inp 0.003534941656640 OK ( 0.01 sec) lamol.inp 0.734695738723E+00 OK ( 1.88 sec) imp_test_11.inp 0.804574647188983 OK ( 0.02 sec) imp_test_12.inp 0.804574647188983 OK ( 0.03 sec) imp_test_21.inp 0.804574647188983 OK ( 0.02 sec) imp_test_22.inp 0.804574647188983 OK ( 0.01 sec) opbend_test.inp 3.691532536434223 OK ( 0.03 sec) 11_exvdw_12_exei.inp 1.750198649929874 OK ( 0.02 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.02 sec) 12_exvdw_12_exei.inp 1.313453412771052 OK ( 0.02 sec) 12_exvdw_12_exei_list_1.inp -3.667038449883563 OK ( 0.05 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 ( 0.04 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_19-32-43/tests/Fist/regtest-14 (164 of 217) done in 11.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615058 OK ( 1.62 sec) HeH-cdft-secant.inp -2.43380161366948 OK ( 2.44 sec) HeH-cdft-broyden-bt1.inp -2.43247404298186 OK ( 3.58 sec) HeH-cdft-broyden-bt2.inp -2.43226496743016 OK ( 3.58 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270786759107 OK ( 2.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-cdft-4-1 (160 of 217) done in 16.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046728141 OK ( 2.15 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973525 OK ( 2.33 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475010 OK ( 6.72 sec) H2O-qmmm-hfx.inp -0.176043379384E+02 OK ( 5.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QMMM/QS/regtest-gapw (159 of 217) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QMMM/QS/regtest-2-swave (173 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-cdft-2 (175 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-almo-eda (176 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/Fist/regtest-8 (174 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.10 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.12 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.08 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.10 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.12 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.14 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 0.55 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 0.43 sec) nh3-meta-2.inp 0.646119453294E-02 OK ( 0.43 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 0.38 sec) nh3-meta-4.inp 0.152944525814E-01 OK ( 0.80 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 0.82 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 0.75 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.21 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 0.60 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 0.68 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 0.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/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_19-32-43/tests/Fist/regtest-gauss (177 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052094054 OK ( 2.57 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.21 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.23 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.10 sec) dftd2_t4.inp -0.02785607360072 OK ( 1.76 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.28 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.20 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.38 sec) dftd3src1.inp -0.02610167828267 OK ( 5.49 sec) dftd3src2.inp -0.01190472609911 OK ( 9.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-dft-vdw-corr-1 (156 of 217) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/SE/regtest-3-3 (178 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 2.58 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 2.27 sec) O2-uks-chi-gpw-1.inp 0.102379E+03 OK ( 4.81 sec) O2-uks-chi-gpw-2.inp 0.102373E+03 OK ( 4.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-chi-1 (163 of 217) done in 16.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830622524 OK ( 0.72 sec) h2o_ot_refine_2.inp -17.09533893326594 OK ( 0.73 sec) h2o_ot_refine_diis_1.inp -17.16034285285233 OK ( 0.92 sec) h2o_ot_refine_diis_2.inp -17.13286784413787 OK ( 0.74 sec) o2_ot_refine_1.inp -31.50322326962443 OK ( 1.23 sec) o2_ot_refine_2.inp -31.29867256671146 OK ( 1.28 sec) o2_ot_refine_diis_1.inp -31.68975974949592 OK ( 1.50 sec) o2_ot_refine_diis_2.inp -31.26277230138734 OK ( 1.59 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 1.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/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_19-32-43/tests/QS/regtest-ot-1-vib (180 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440731388 OK ( 1.97 sec) crys_per_qmmm_anal.inp -0.03306937241370 OK ( 1.93 sec) crys_per_qmmm_spln.inp -0.03306936676703 OK ( 2.00 sec) crys_per_qmmm_none.inp -0.08375440731412 OK ( 1.26 sec) acn-qmmm-re.inp -14.78512402428050 OK ( 0.71 sec) acn-conn-1.inp -291.98859624031053 OK ( 2.62 sec) wat_nacl.inp -16.691503876219254 OK ( 2.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QMMM/QS/regtest-4 (161 of 217) done in 15.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668711 OK ( 1.83 sec) water-cdft-1.inp 7.980507208154 OK ( 0.38 sec) water-cdft-2.inp 7.980507208154 OK ( 0.33 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 ( 0.35 sec) water-cdft-6.inp 7.980507208154 OK ( 0.39 sec) water-cdft-9.inp 9.993315307080 OK ( 5.20 sec) water-cdft-7.inp 7.895327942825 OK ( 0.46 sec) water-cdft-8.inp 7.980463707323 OK ( 0.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/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_19-32-43/tests/QS/regtest-all-electron (181 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-hybrid-1 (182 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-epr-2 (179 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 0.49 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 0.54 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 0.62 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 0.67 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.39 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 0.66 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 0.51 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 0.52 sec) Si_tersoff_qmmm.inp -3418.06809308932770 OK ( 4.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QMMM/SE/regtest_2 (168 of 217) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/FARMING/regtest-1 (183 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796691 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061196071 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560862244 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633921 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602230404 OK ( 0.38 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653664 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584684 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178599 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069126080 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474165067 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340555360 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093563 OK ( 0.48 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456139046 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773840 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146545 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718382165 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753631509 OK ( 0.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/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_19-32-43/tests/FE/regtest-1 (184 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130708 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329911 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208430418 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743676 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733718 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918724425 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301941 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786991166 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974589 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888606 OK ( 0.36 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760650 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635717047 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153532482 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491835 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954617377 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259602524 OK ( 0.40 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799581 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/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_19-32-43/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994162 OK ( 1.19 sec) NO2-ROKS.inp -203.77833570926907 OK ( 2.84 sec) C-levelshift.inp -37.44694658478232 OK ( 1.52 sec) H2-pbe-restart-run.inp -0.60698327541571 OK ( 4.42 sec) H2-pbe-restart-rerun.inp -0.60698327541577 OK ( 1.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-gapw-2 (170 of 217) done in 14.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/Fist/regtest-gauss gsscs-gsscs.inp -0.157193249321371 OK ( 0.01 sec) gss-gsscs.inp -0.178953914220066 OK ( 0.01 sec) gss-gss.inp -0.141427140569007 OK ( 0.01 sec) gss-pntcs.inp -0.166636417376163 OK ( 0.01 sec) pntcs-gsscs.inp -0.206348926910702 OK ( 0.01 sec) pntcs-pntcs.inp -0.202570939121215 OK ( 0.01 sec) pnt-gsscs.inp -0.213789292944910 OK ( 0.01 sec) pnt-gss.inp -0.191065289715061 OK ( 0.01 sec) pnt-pntcs.inp -0.206857725628395 OK ( 0.01 sec) pnt-pnt.inp -0.205901899421172 OK ( 0.01 sec) gcd.gcd.inp -0.237489897094127 OK ( 0.01 sec) gcd.pcd.inp -0.210803365501400 OK ( 0.01 sec) gc_.gcd.inp -0.195304427242750 OK ( 0.01 sec) gc_.gq_.inp -0.240496263356152 OK ( 0.01 sec) gc_.pcd.inp -0.186788602367862 OK ( 0.03 sec) g_d.g_d.inp 0.002890736790409 OK ( 0.05 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_19-32-43/tests/Fist/regtest-gauss (177 of 217) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350376127469 OK ( 1.18 sec) langevin_regions-2.inp -34.29677997265436 OK ( 1.32 sec) langevin_regions-3.inp -34.28350376127469 OK ( 1.33 sec) langevin_regions-4.inp -34.28727275621165 OK ( 1.30 sec) langevin_regions-5.inp -34.36743837328400 OK ( 1.75 sec) langevin_regions-6.inp -34.36335765695711 OK ( 1.77 sec) langevin_regions-7.inp -34.37404052082776 OK ( 1.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-md-lgvregion (172 of 217) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-as (188 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235012396 OK ( 6.20 sec) Li.inp -7.442887463667661 OK ( 8.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-mp2-1 (169 of 217) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-rtp-1 (189 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/Fist/regtest-9 (185 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/Fist/regtest-11 (187 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-ot-refine-3 (186 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615058 OK ( 1.52 sec) He+-noconstraint.inp -2.05007934458371 OK ( 0.40 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.39 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.33 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.42 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.46 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.41 sec) HeH-cdft-9.inp -0.000000000000 OK ( 0.57 sec) HeH-cdft-5.inp 0.1451730892966 OK ( 1.03 sec) HeH-cdft-6.inp 0.1451730892966 OK ( 0.80 sec) HeH-cdft-7.inp 0.1451730892952 OK ( 0.80 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.34 sec) HeH-cdft-10.inp -0.000000000000 OK ( 0.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-cdft-2 (175 of 217) done in 12.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073641169 OK ( 10.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/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_19-32-43/tests/Fist/regtest-13 (190 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-nmr-3 (191 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/FARMING/regtest-1 farming-1.inp - OK ( 0.52 sec) farming-2.inp - OK ( 0.52 sec) farming-3.inp - OK ( 0.54 sec) farming-4.inp - OK ( 0.53 sec) farming-5.inp - OK ( 0.56 sec) farming-6.inp - OK ( 0.40 sec) farming-7.inp - OK ( 0.55 sec) farming-8.inp - OK ( 0.55 sec) farming-9.inp - OK ( 0.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/FARMING/regtest-1 (183 of 217) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 2.61 sec) G87_2.inp -0.145433971013E+01 OK ( 2.75 sec) G96.inp -0.136974966200E+01 OK ( 2.69 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 2.40 sec) water.inp -0.217671791223E-04 OK ( 0.64 sec) water_vel.inp 0.326955141887E-03 OK ( 0.62 sec) water_2.inp 0.210987116850E-02 OK ( 0.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/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_19-32-43/tests/QS/regtest-cdft-3-1 (193 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/NEB/regtest-2 (192 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377880724 OK ( 1.62 sec) wfn_ex2.inp -636.12635360967965 OK ( 1.47 sec) wfn_ex3.inp -636.12635356503858 OK ( 1.62 sec) wfn_ex4.inp -636.12635359100955 OK ( 1.76 sec) H2O-4.inp -636.04298707919384 OK ( 2.62 sec) LiH.inp 1.045281E+01 OK ( 1.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/SE/regtest-3-3 (178 of 217) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-mom-1 (194 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.27 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.25 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.24 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.23 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.23 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 ( 0.27 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.20 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 ( 0.22 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.24 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.20 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/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_19-32-43/tests/NEB/regtest-1 (195 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.43 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.32 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.22 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.48 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.47 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.28 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.43 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.28 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.24 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.30 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.29 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.29 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/Fist/regtest-9 (185 of 217) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-kind (196 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088568 OK ( 2.58 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104154 OK ( 2.41 sec) H2O-hybrid-pbe0.inp -76.31995335312669 OK ( 2.59 sec) H2O-hybrid-b3lyp.inp -76.37338940401848 OK ( 2.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-hybrid-1 (182 of 217) done in 12.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 1.82 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 2.31 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 6.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-all-electron (181 of 217) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-pao-3 (197 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 5.65 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 2.09 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 2.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-epr-2 (179 of 217) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/optimize_input/regtest-1 (198 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715681653 OK ( 0.43 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715681653 OK ( 0.43 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200231916 OK ( 0.74 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200231917 OK ( 0.71 sec) h2o_ot_refine_3.inp -17.08884672062653 OK ( 0.24 sec) h2o_ot_refine_4.inp -17.11857283462035 OK ( 0.26 sec) o2_ot_refine_3.inp -31.60858514412411 OK ( 0.58 sec) o2_ot_refine_4.inp -31.58768162894826 OK ( 0.52 sec) h2o_ot_precond_1.inp -16.05766867320427 OK ( 0.15 sec) h2o_ot_precond_2.inp -16.06790080245653 OK ( 0.18 sec) h2o_ot_precond_3.inp -16.02559849773785 OK ( 0.18 sec) h2o_ot_precond_4.inp -15.85782186381702 OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-ot-refine-3 (186 of 217) done in 8.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564989 OK ( 1.44 sec) H2plus-rtp-1.inp -0.52809706564989 OK ( 0.82 sec) H2-rtp.inp -0.90223968349591 OK ( 0.94 sec) H2-emd.inp -0.902240019418E+00 OK ( 1.00 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 1.05 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 1.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/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_19-32-43/tests/QS/regtest-properties/resp (200 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-nmr-2 (201 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-spin-spin-1 (199 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.07 sec) driver.inp 0.1072347063760515E+03 OK ( 0.29 sec) driver-restart.inp 0.1076965059321603E+03 OK ( 0.53 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/optimize_input/regtest-1 (198 of 217) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/SE/regtest-3-1 (202 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/Fist/regtest-13 pc-222.inp -0.105177118522E+02 OK ( 6.48 sec) check_ex_14.inp 0.005020140884419 OK ( 0.06 sec) test_ex_14.inp 0.005020140884419 OK ( 0.07 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.05 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 ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/Fist/regtest-13 (190 of 217) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/Fist/regtest-field (203 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-as h2o.inp -17.12434837099558 OK ( 1.97 sec) be.inp -14.49107600944466 OK ( 8.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-as (188 of 217) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/FE/regtest-3 (204 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 4.46 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 2.39 sec) no-gapw-nics.inp 0.165144E+05 OK ( 1.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-nmr-3 (191 of 217) done in 10.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/Fist/regtest-field efield.inp - OK ( 0.21 sec) dfield.inp - OK ( 0.09 sec) efield_md.inp 0.374760458659E-02 OK ( 0.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/Fist/regtest-field (203 of 217) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153457 OK ( 0.79 sec) He_pao_initguess_exp.inp -2.888972913350901 OK ( 0.51 sec) He_pao_initguess_fock.inp -2.888972913350901 OK ( 0.45 sec) He_pao_initguess_rotinv.inp -2.888972913350901 OK ( 0.51 sec) He_pao_initguess_gth.inp -2.888972913350901 OK ( 0.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-pao-3 (197 of 217) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615058 OK ( 1.55 sec) HeH-cdft-state-1.inp 0.048406444567 OK ( 1.91 sec) HeH-cdft-state-2-reversed.inp -1.819391902440 OK ( 2.09 sec) HeH-mixed-cdft-reversed-1.inp 616.641603575416 OK ( 0.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-cdft-3-1 (193 of 217) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-optbas (205 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-linearscaling (206 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/SWARM/regtest-glbopt-1 (207 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555833 OK ( 0.32 sec) H-0.inp -0.319258384771667 OK ( 0.06 sec) H2-0.inp -0.993280881213762 OK ( 0.11 sec) H2.inp -0.037305167769230 OK ( 0.12 sec) H2O-MNDO.inp -12.913048351744976 OK ( 0.39 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/SE/regtest-3-1 (202 of 217) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604438 OK ( 1.16 sec) 2gly_DIIS-NEB.inp -2.62726002522030 OK ( 1.16 sec) 2gly_DIIS-SD-NEB.inp -0.92697352460277 OK ( 0.74 sec) 2gly_DIIS-SD-2.inp -1.06490775790866 OK ( 0.98 sec) 2gly_DIIS-DNEB.inp -1.91989337360324 OK ( 1.18 sec) 2gly_DIIS-SM.inp 1.75820641299428 OK ( 1.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/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_19-32-43/tests/TAMC/regtest (208 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS (209 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524416964 OK ( 0.79 sec) h2o_pbe_mom_s1.inp -16.95846444424902 OK ( 0.69 sec) h2o_pbe_mom_s2.inp -16.85959056542187 OK ( 0.74 sec) h2o_pbe_mom_s3.inp -16.81975343064440 OK ( 0.69 sec) h2o_pbe_t1.inp -16.96729857609427 OK ( 0.87 sec) h2o_pbe_mom_t2.inp -16.87080862223540 OK ( 0.81 sec) h2o_pbe_mom_t3.inp -16.82720533369757 OK ( 0.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-mom-1 (194 of 217) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/NEB/regtest-3 (210 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775376 OK ( 1.07 sec) 2gly_CI-NEB.inp -0.18925537289845 OK ( 1.10 sec) 2gly_EB-NEB.inp 49.32408422891560 OK ( 1.03 sec) 2gly_IT-NEB.inp 0.38518828458658 OK ( 0.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/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_19-32-43/tests/QS/regtest-polar (211 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.50 sec) CH3OH_periodic.inp 2.456029 OK ( 0.40 sec) graphite.inp -1.073313 OK ( 1.29 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.46 sec) graphite_REPEAT.inp 0.006058 OK ( 1.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/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_19-32-43/tests/QMMM/QS/regtest-lrigpw (213 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 4.72 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 4.39 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 4.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/FE/regtest-1 (184 of 217) done in 15.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.19 sec) LJ10_minhop_2.inp -0.28422124E-01 OK ( 0.21 sec) LJ10_mincrawl_1.inp -0.28422274E-01 OK ( 0.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/SWARM/regtest-glbopt-1 (207 of 217) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/FE/regtest-2 (214 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-lsroks (212 of 217) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-fftw (215 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 0.67 sec) ch4-gapw-issc-2.inp 0.1124123675275534E+01 OK ( 0.73 sec) no-gapw-issc-1.inp 0.2411285287541330E+03 OK ( 0.87 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 0.47 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 0.70 sec) he-polar-1.inp 0.136258E+02 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/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_19-32-43/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 0.54 sec) w3-filter.inp -51.14051793380906 OK ( 0.82 sec) w3-filter-2.inp -78.30555080270773 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-linearscaling (206 of 217) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/ATOM/regtest-libxc (216 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.009948 OK ( 1.08 sec) H2O-VIB-MS-INT-2.inp 0.009948 OK ( 1.35 sec) vib-mixed.inp 2160.694012 OK ( 2.55 sec) dip-mixed.inp -17.248506334900625 OK ( 0.64 sec) vib-int-mixed.inp 2284.491113 OK ( 11.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-ot-1-vib (180 of 217) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-sto (217 of 217) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/ATOM/regtest-libxc C_tpss_libxc.inp -37.642908568791 OK ( 0.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/ATOM/regtest-libxc (216 of 217) done in 1.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 0.78 sec) 2gly_IT-NEB-res.inp 0.38518828458658 OK ( 0.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/NEB/regtest-3 (210 of 217) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-kind ch2o_1.inp -22.56644338703046 OK ( 0.54 sec) ch2o_2.inp -22.56644338703046 OK ( 0.57 sec) ch2o_3.inp -59.93603129436757 OK ( 0.55 sec) ch2o_4.inp -59.93603129436683 OK ( 0.59 sec) ch2o_5.inp -22.56644338703046 OK ( 0.58 sec) ch2o_6.inp -59.93603129436756 OK ( 0.61 sec) ch2o_7.inp -22.56644338703047 OK ( 0.67 sec) ch2o_8.inp -22.56644338703049 OK ( 0.65 sec) ch2o_9.inp -22.56644338703046 OK ( 0.55 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-kind (196 of 217) done in 8.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-fftw H2-big-1.inp -28.149134409271142 OK ( 1.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-fftw (215 of 217) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026096196 OK ( 1.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QMMM/QS/regtest-lrigpw (213 of 217) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845324 OK ( 0.91 sec) opt-1.inp -.46916008E+03 OK ( 2.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-optbas (205 of 217) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 5.84 sec) he2_bug_disp.inp 0.144732E+03 OK ( 0.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-nmr-2 (201 of 217) done in 8.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-lsroks O2.inp -31.43642997434284 OK ( 2.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-lsroks (212 of 217) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/TAMC/regtest dimer.inp -31.336010796179572 OK ( 3.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/TAMC/regtest (208 of 217) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 2.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/FE/regtest-2 (214 of 217) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 3.14 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 1.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/FE/regtest-3 (204 of 217) done in 6.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-sto H2O_t1.inp -75.65968909943739 OK ( 2.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-sto (217 of 217) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS C.inp -5.33863059845551 OK ( 5.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS (209 of 217) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846817 OK ( 2.06 sec) He2-cdft-diag-1.inp -4.526329437291807 OK ( 2.35 sec) He2-cdft-diag-2.inp -4.526329530761160 OK ( 2.20 sec) He2-mixed-cdft-diag-1.inp 444.493157682009 OK ( 1.62 sec) He2-mixed-cdft-diag-2.inp 0.120864933677 OK ( 1.57 sec) He2-mixed-cdft-diag-3.inp 444.493471275984 OK ( 1.41 sec) He2-mixed-cdft-diag-5.inp 444.493471275985 OK ( 1.48 sec) He2-mixed-cdft-diag-6.inp 34.273313989932 OK ( 1.37 sec) He2-mixed-cdft-diag-7.inp 535.869873289154 OK ( 1.46 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112887291 OK ( 1.97 sec) He2-cdft-alphabeta-diag-2.inp -3.044689418035499 OK ( 2.27 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790057964 OK ( 1.53 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520769 OK ( 13.50 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492481 OK ( 11.38 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075435987 OK ( 14.93 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550177405 OK ( 13.22 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401480 OK ( 5.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-cdft-diag (136 of 217) done in 84.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-polar h2o_LRraman.inp 0.00613 OK ( 0.44 sec) h2o_LRraman_noort.inp 0.02330 OK ( 2.52 sec) H2O_md_polar.inp 0.63549 OK ( 12.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/tests/QS/regtest-polar (211 of 217) done in 16.00 sec -------------------------------------------------------------------------- xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/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_19-32-43/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2019-02-17_19-32-43 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 647.00 seconds. -------------------------------------------------------------------------- Sun Feb 17 19:43:29 UTC 2019 *************************** testing ended ******************************** EndDate: 2019-02-17 19:43:29+00:00